Datasets:

kjappelbaum

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chemnlp-orbnet-denali

like 0

6a7b1d3ad123538cdbf8d990d5e4bf9752af88920e7d7f1c1f9d3f78a6efd327

[H]C1C([H])C2SC3C(C2C([H])C1OC([H])([H])[H])N([H])C([H])([H])C([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C3O

[XYZ] 41 H20 C16 S1 N2 O2 C 6.575 0.199 -1.051 O 5.209 0.626 -1.018 C 4.309 -0.046 -0.270 C 4.688 -1.106 0.593 C 3.720 -1.743 1.305 C 2.374 -1.347 1.217 S 1.038 -1.959 2.089 C -0.002 -0.685 1.532 C 0.648 0.188 0.670 C 2.011 -0.230 0.445 C 2.975 0.404 -0.356 N 0.136 1.239 -0.094 C -1.012 1.885 0.497 C -2.303 1.023 0.496 C -2.384 0.313 -0.897 C -3.807 -0.208 -1.201 C -4.919 0.917 -1.271 C -4.265 -1.373 -0.225 N -2.286 0.086 1.615 C -1.333 -0.721 2.124 O -1.620 -1.476 3.015 H 6.961 0.806 -1.873 H 7.144 0.462 -0.106 H 6.648 -0.885 -1.226 H 5.754 -1.422 0.629 H 3.930 -2.609 1.910 H 2.682 1.257 -0.933 H 0.881 1.909 -0.230 H -1.276 2.740 -0.165 H -0.761 2.236 1.538 H -3.198 1.685 0.736 H -2.074 0.979 -1.717 H -1.668 -0.498 -0.901 H -3.733 -0.655 -2.214 H -5.917 0.463 -1.479 H -5.044 1.383 -0.288 H -4.668 1.690 -2.061 H -5.082 -1.956 -0.727 H -4.705 -1.007 0.745 H -3.352 -1.997 -0.028 H -3.186 -0.033 2.020[\XYZ]

[V2000] ChemNLP 3D 41 43 0 0 0 0 0 0 0 0999 V2000 6.5750 0.1987 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2091 0.6263 -1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3093 -0.0462 -0.2700 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6884 -1.1061 0.5934 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7196 -1.7431 1.3050 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3741 -1.3472 1.2166 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0383 -1.9593 2.0887 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.6848 1.5318 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6482 0.1883 0.6703 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0111 -0.2305 0.4447 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9753 0.4037 -0.3556 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1360 1.2389 -0.0936 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 1.8854 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3030 1.0228 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3835 0.3134 -0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8069 -0.2083 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 0.9167 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2651 -1.3729 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2855 0.0856 1.6148 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 -0.7211 2.1243 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6204 -1.4762 3.0150 O 0 0 0 0 0 1 0 0 0 0 0 0 6.9609 0.8058 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1443 0.4621 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6476 -0.8853 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 -1.4223 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9299 -2.6093 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6823 1.2573 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8811 1.9092 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 2.7404 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7614 2.2358 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1977 1.6851 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 0.9791 -1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6678 -0.4985 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7333 -0.6550 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9169 0.4632 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0437 1.3832 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6675 1.6904 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0825 -1.9564 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7049 -1.0066 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3523 -1.9971 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1858 -0.0332 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 20 1 0 9 10 1 0 9 12 1 0 10 11 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 19 1 0 14 31 1 0 15 16 1 0 15 32 1 0 15 33 1 0 16 17 1 0 16 18 1 0 16 34 1 0 17 35 1 0 17 36 1 0 17 37 1 0 18 38 1 0 18 39 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 43 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.575013 0.198737 -1.051475 0 M V30 2 O 5.209081 0.626309 -1.018303 0 M V30 3 C 4.309324 -0.046194 -0.269961 0 VAL=3 M V30 4 C 4.688378 -1.106132 0.593422 0 VAL=3 M V30 5 C 3.719617 -1.743097 1.305012 0 VAL=3 M V30 6 C 2.374119 -1.347205 1.216629 0 VAL=3 M V30 7 S 1.038284 -1.959347 2.088715 0 M V30 8 C -0.002457 -0.684837 1.531810 0 VAL=3 M V30 9 C 0.648188 0.188285 0.670270 0 VAL=3 M V30 10 C 2.011118 -0.230489 0.444688 0 VAL=3 M V30 11 C 2.975311 0.403722 -0.355648 0 VAL=3 M V30 12 N 0.135958 1.238878 -0.093612 0 M V30 13 C -1.012013 1.885352 0.497264 0 M V30 14 C -2.302975 1.022788 0.495646 0 M V30 15 C -2.383517 0.313435 -0.896606 0 M V30 16 C -3.806948 -0.208329 -1.201054 0 M V30 17 C -4.918584 0.916735 -1.271123 0 M V30 18 C -4.265134 -1.372880 -0.225389 0 M V30 19 N -2.285548 0.085584 1.614773 0 M V30 20 C -1.333265 -0.721126 2.124324 0 VAL=3 M V30 21 O -1.620379 -1.476197 3.014966 0 VAL=1 M V30 22 H 6.960872 0.805786 -1.872809 0 M V30 23 H 7.144330 0.462097 -0.105680 0 M V30 24 H 6.647615 -0.885336 -1.225546 0 M V30 25 H 5.753989 -1.422253 0.628568 0 M V30 26 H 3.929901 -2.609291 1.910391 0 M V30 27 H 2.682255 1.257319 -0.932770 0 M V30 28 H 0.881093 1.909211 -0.229807 0 M V30 29 H -1.276109 2.740387 -0.164599 0 M V30 30 H -0.761415 2.235803 1.537761 0 M V30 31 H -3.197726 1.685115 0.735648 0 M V30 32 H -2.074036 0.979112 -1.716755 0 M V30 33 H -1.667796 -0.498497 -0.900639 0 M V30 34 H -3.733311 -0.655014 -2.213961 0 M V30 35 H -5.916945 0.463165 -1.479085 0 M V30 36 H -5.043715 1.383230 -0.287653 0 M V30 37 H -4.667509 1.690420 -2.061212 0 M V30 38 H -5.082463 -1.956387 -0.726618 0 M V30 39 H -4.704890 -1.006630 0.744892 0 M V30 40 H -3.352280 -1.997056 -0.028031 0 M V30 41 H -3.185797 -0.033230 2.020303 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 11 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 20 M V30 17 1 9 10 M V30 18 1 9 12 M V30 19 1 10 11 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 29 M V30 25 1 13 30 M V30 26 1 14 15 M V30 27 1 14 19 M V30 28 1 14 31 M V30 29 1 15 16 M V30 30 1 15 32 M V30 31 1 15 33 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 16 34 M V30 35 1 17 35 M V30 36 1 17 36 M V30 37 1 17 37 M V30 38 1 18 38 M V30 39 1 18 39 M V30 40 1 18 40 M V30 41 1 19 20 M V30 42 1 19 41 M V30 43 1 20 21 M V30 END BOND M V30 END CTAB M END [\V3000]

0862b3690b07ff69ccb4dd91e0e0a8ef809f30def144d03028f78672e5227990

[H]C1C([H])C2SC3C(C2C([H])C1OC([H])([H])[H])N([H])C([H])([H])C([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C3O

[XYZ] 41 H20 C16 S1 N2 O2 C 6.581 0.424 -1.033 O 5.154 0.733 -1.096 C 4.245 -0.045 -0.413 C 4.623 -1.236 0.328 C 3.680 -1.903 1.067 C 2.398 -1.362 1.221 S 1.127 -1.902 2.251 C 0.052 -0.644 1.702 C 0.654 0.149 0.736 C 2.030 -0.211 0.489 C 2.970 0.434 -0.361 N 0.092 1.190 0.028 C -1.072 1.851 0.528 C -2.290 0.927 0.566 C -2.334 -0.004 -0.674 C -3.738 -0.330 -1.257 C -4.480 0.891 -1.833 C -4.661 -0.957 -0.151 N -2.281 0.216 1.809 C -1.342 -0.757 2.159 O -1.732 -1.616 2.964 H 7.021 1.191 -1.651 H 6.912 0.521 0.068 H 6.836 -0.580 -1.431 H 5.600 -1.641 0.153 H 3.897 -2.849 1.594 H 2.607 1.358 -0.866 H 0.729 1.882 -0.293 H -1.232 2.708 -0.127 H -0.969 2.287 1.566 H -3.183 1.604 0.625 H -1.699 0.432 -1.501 H -1.814 -0.917 -0.373 H -3.501 -1.112 -2.054 H -5.514 0.644 -2.133 H -4.605 1.597 -0.996 H -3.907 1.373 -2.660 H -5.759 -1.237 -0.474 H -4.764 -0.194 0.715 H -4.222 -1.961 0.209 H -3.219 -0.115 2.122[\XYZ]

[V2000] ChemNLP 3D 41 43 0 0 0 0 0 0 0 0999 V2000 6.5814 0.4243 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1537 0.7327 -1.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 -0.0453 -0.4129 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6234 -1.2363 0.3277 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6803 -1.9029 1.0671 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3982 -1.3621 1.2211 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1271 -1.9019 2.2513 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0522 -0.6438 1.7020 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6536 0.1493 0.7355 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0298 -0.2113 0.4887 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9695 0.4338 -0.3615 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0923 1.1896 0.0284 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 1.8513 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2898 0.9274 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3342 -0.0043 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 -0.3297 -1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4803 0.8912 -1.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6610 -0.9566 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 0.2160 1.8088 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 -0.7568 2.1592 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7317 -1.6162 2.9636 O 0 0 0 0 0 1 0 0 0 0 0 0 7.0211 1.1909 -1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9122 0.5208 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8356 -0.5805 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6001 -1.6408 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 -2.8489 1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6075 1.3576 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 1.8822 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2316 2.7084 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9694 2.2868 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1832 1.6039 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6986 0.4320 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8142 -0.9171 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 -1.1116 -2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5137 0.6439 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6054 1.5973 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9073 1.3734 -2.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7588 -1.2373 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7637 -0.1944 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2224 -1.9605 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2193 -0.1151 2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 20 1 0 9 10 1 0 9 12 1 0 10 11 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 19 1 0 14 31 1 0 15 16 1 0 15 32 1 0 15 33 1 0 16 17 1 0 16 18 1 0 16 34 1 0 17 35 1 0 17 36 1 0 17 37 1 0 18 38 1 0 18 39 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 43 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.581358 0.424302 -1.033040 0 M V30 2 O 5.153732 0.732710 -1.096116 0 M V30 3 C 4.245088 -0.045304 -0.412899 0 VAL=3 M V30 4 C 4.623431 -1.236343 0.327743 0 VAL=3 M V30 5 C 3.680250 -1.902896 1.067076 0 VAL=3 M V30 6 C 2.398204 -1.362135 1.221120 0 VAL=3 M V30 7 S 1.127082 -1.901875 2.251255 0 M V30 8 C 0.052245 -0.643759 1.701991 0 VAL=3 M V30 9 C 0.653634 0.149343 0.735504 0 VAL=3 M V30 10 C 2.029757 -0.211328 0.488738 0 VAL=3 M V30 11 C 2.969515 0.433799 -0.361489 0 VAL=3 M V30 12 N 0.092318 1.189609 0.028435 0 M V30 13 C -1.071623 1.851330 0.528212 0 M V30 14 C -2.289776 0.927431 0.565825 0 M V30 15 C -2.334200 -0.004250 -0.673742 0 M V30 16 C -3.737812 -0.329749 -1.257123 0 M V30 17 C -4.480277 0.891177 -1.832625 0 M V30 18 C -4.661004 -0.956604 -0.151483 0 M V30 19 N -2.281223 0.216000 1.808838 0 M V30 20 C -1.341601 -0.756776 2.159223 0 VAL=3 M V30 21 O -1.731664 -1.616162 2.963642 0 VAL=1 M V30 22 H 7.021091 1.190868 -1.650631 0 M V30 23 H 6.912209 0.520795 0.067522 0 M V30 24 H 6.835550 -0.580466 -1.431476 0 M V30 25 H 5.600084 -1.640830 0.153029 0 M V30 26 H 3.896660 -2.848935 1.594121 0 M V30 27 H 2.607463 1.357582 -0.866042 0 M V30 28 H 0.729172 1.882187 -0.293137 0 M V30 29 H -1.231556 2.708441 -0.127286 0 M V30 30 H -0.969445 2.286776 1.565939 0 M V30 31 H -3.183159 1.603890 0.624714 0 M V30 32 H -1.698614 0.431974 -1.501175 0 M V30 33 H -1.814155 -0.917086 -0.372734 0 M V30 34 H -3.500887 -1.111567 -2.054263 0 M V30 35 H -5.513727 0.643854 -2.133398 0 M V30 36 H -4.605377 1.597317 -0.995811 0 M V30 37 H -3.907307 1.373401 -2.660334 0 M V30 38 H -5.758843 -1.237332 -0.473592 0 M V30 39 H -4.763675 -0.194369 0.714756 0 M V30 40 H -4.222367 -1.960530 0.209035 0 M V30 41 H -3.219345 -0.115082 2.121825 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 11 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 20 M V30 17 1 9 10 M V30 18 1 9 12 M V30 19 1 10 11 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 29 M V30 25 1 13 30 M V30 26 1 14 15 M V30 27 1 14 19 M V30 28 1 14 31 M V30 29 1 15 16 M V30 30 1 15 32 M V30 31 1 15 33 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 16 34 M V30 35 1 17 35 M V30 36 1 17 36 M V30 37 1 17 37 M V30 38 1 18 38 M V30 39 1 18 39 M V30 40 1 18 40 M V30 41 1 19 20 M V30 42 1 19 41 M V30 43 1 20 21 M V30 END BOND M V30 END CTAB M END [\V3000]

b538d37bd4872ff81b5c50c97b850389c989f06a7d4039e81b6454b370fb8027

[H]C1C([H])C2SC3C(C2C([H])C1OC([H])([H])[H])N([H])C([H])([H])C([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C3O

[XYZ] 41 H20 C16 S1 N2 O2 C 5.210 0.953 -2.130 O 5.504 0.243 -0.945 C 4.495 -0.176 -0.129 C 4.907 -0.884 1.016 C 3.985 -1.362 1.920 C 2.628 -1.136 1.687 S 1.305 -1.642 2.673 C 0.152 -0.893 1.577 C 0.770 -0.305 0.497 C 2.206 -0.429 0.546 C 3.152 0.055 -0.372 N 0.179 0.313 -0.568 C -1.249 0.386 -0.778 C -1.964 0.866 0.499 C -3.286 1.606 0.238 C -4.394 0.932 -0.600 C -4.741 -0.489 -0.147 C -4.117 0.949 -2.109 N -2.201 -0.270 1.371 C -1.233 -1.002 2.021 O -1.566 -1.719 2.950 H 4.695 1.898 -1.917 H 4.596 0.356 -2.816 H 6.169 1.169 -2.605 H 5.968 -1.042 1.168 H 4.307 -1.907 2.800 H 2.826 0.597 -1.251 H 0.771 0.772 -1.238 H -1.413 1.096 -1.593 H -1.642 -0.595 -1.071 H -1.295 1.581 1.006 H -3.712 1.845 1.219 H -3.038 2.560 -0.239 H -5.287 1.554 -0.438 H -5.026 -0.498 0.905 H -5.583 -0.862 -0.732 H -3.898 -1.165 -0.288 H -5.043 0.747 -2.649 H -3.393 0.187 -2.394 H -3.745 1.925 -2.423 H -3.075 -0.279 1.877[\XYZ]

[V2000] ChemNLP 3D 41 43 0 0 0 0 0 0 0 0999 V2000 5.2098 0.9533 -2.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5037 0.2433 -0.9448 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4954 -0.1764 -0.1292 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9073 -0.8836 1.0164 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9848 -1.3625 1.9202 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6278 -1.1357 1.6869 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3047 -1.6425 2.6727 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1522 -0.8932 1.5774 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7701 -0.3049 0.4974 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2063 -0.4286 0.5463 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1521 0.0546 -0.3720 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1786 0.3127 -0.5681 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 0.3862 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 0.8656 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2859 1.6059 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3944 0.9316 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7410 -0.4887 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1171 0.9491 -2.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2012 -0.2704 1.3707 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -1.0018 2.0207 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5657 -1.7193 2.9497 O 0 0 0 0 0 1 0 0 0 0 0 0 4.6948 1.8984 -1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 0.3556 -2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1691 1.1685 -2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9681 -1.0418 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3067 -1.9072 2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8259 0.5973 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7707 0.7723 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4132 1.0956 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 -0.5948 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2948 1.5808 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7121 1.8446 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0382 2.5599 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2868 1.5542 -0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0264 -0.4978 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5827 -0.8620 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8983 -1.1651 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0429 0.7466 -2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 0.1869 -2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7448 1.9246 -2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0746 -0.2786 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 20 1 0 9 10 1 0 9 12 1 0 10 11 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 19 1 0 14 31 1 0 15 16 1 0 15 32 1 0 15 33 1 0 16 17 1 0 16 18 1 0 16 34 1 0 17 35 1 0 17 36 1 0 17 37 1 0 18 38 1 0 18 39 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 43 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.209808 0.953267 -2.130374 0 M V30 2 O 5.503728 0.243330 -0.944805 0 M V30 3 C 4.495391 -0.176405 -0.129219 0 VAL=3 M V30 4 C 4.907262 -0.883635 1.016433 0 VAL=3 M V30 5 C 3.984823 -1.362470 1.920155 0 VAL=3 M V30 6 C 2.627826 -1.135671 1.686939 0 VAL=3 M V30 7 S 1.304678 -1.642471 2.672735 0 M V30 8 C 0.152151 -0.893234 1.577356 0 VAL=3 M V30 9 C 0.770057 -0.304914 0.497380 0 VAL=3 M V30 10 C 2.206305 -0.428636 0.546306 0 VAL=3 M V30 11 C 3.152137 0.054563 -0.371955 0 VAL=3 M V30 12 N 0.178607 0.312704 -0.568056 0 M V30 13 C -1.248829 0.386248 -0.777887 0 M V30 14 C -1.964249 0.865604 0.499237 0 M V30 15 C -3.285934 1.605906 0.238371 0 M V30 16 C -4.394427 0.931554 -0.600313 0 M V30 17 C -4.741036 -0.488653 -0.146920 0 M V30 18 C -4.117149 0.949072 -2.108928 0 M V30 19 N -2.201235 -0.270375 1.370666 0 M V30 20 C -1.232998 -1.001767 2.020725 0 VAL=3 M V30 21 O -1.565661 -1.719291 2.949708 0 VAL=1 M V30 22 H 4.694793 1.898403 -1.916878 0 M V30 23 H 4.595979 0.355598 -2.815904 0 M V30 24 H 6.169071 1.168501 -2.604888 0 M V30 25 H 5.968090 -1.041802 1.167832 0 M V30 26 H 4.306684 -1.907163 2.799736 0 M V30 27 H 2.825896 0.597280 -1.250937 0 M V30 28 H 0.770651 0.772334 -1.238286 0 M V30 29 H -1.413193 1.095589 -1.592750 0 M V30 30 H -1.641965 -0.594797 -1.071364 0 M V30 31 H -1.294782 1.580837 1.005584 0 M V30 32 H -3.712088 1.844641 1.218916 0 M V30 33 H -3.038206 2.559919 -0.239248 0 M V30 34 H -5.286801 1.554193 -0.437832 0 M V30 35 H -5.026430 -0.497773 0.905158 0 M V30 36 H -5.582701 -0.862027 -0.731699 0 M V30 37 H -3.898329 -1.165131 -0.287815 0 M V30 38 H -5.042924 0.746594 -2.649173 0 M V30 39 H -3.392563 0.186947 -2.394098 0 M V30 40 H -3.744809 1.924563 -2.423450 0 M V30 41 H -3.074582 -0.278580 1.876955 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 11 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 20 M V30 17 1 9 10 M V30 18 1 9 12 M V30 19 1 10 11 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 29 M V30 25 1 13 30 M V30 26 1 14 15 M V30 27 1 14 19 M V30 28 1 14 31 M V30 29 1 15 16 M V30 30 1 15 32 M V30 31 1 15 33 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 16 34 M V30 35 1 17 35 M V30 36 1 17 36 M V30 37 1 17 37 M V30 38 1 18 38 M V30 39 1 18 39 M V30 40 1 18 40 M V30 41 1 19 20 M V30 42 1 19 41 M V30 43 1 20 21 M V30 END BOND M V30 END CTAB M END [\V3000]

7df6b357dd9bb64862cfaa7f7169605967f2751113debfab4b139918e4ac179e

[H]C1C([H])C2SC3C(C2C([H])C1OC([H])([H])[H])N([H])C([H])([H])C([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C3O

[XYZ] 41 H20 C16 S1 N2 O2 C 4.973 -0.173 -2.467 O 5.302 0.377 -1.152 C 4.456 0.043 -0.054 C 4.881 -1.054 0.815 C 4.066 -1.487 1.818 C 2.702 -1.069 1.731 S 1.438 -1.736 2.594 C 0.213 -0.840 1.761 C 0.792 0.015 0.867 C 2.278 -0.096 0.811 C 3.189 0.605 -0.029 N 0.137 0.922 0.074 C -1.218 0.811 -0.564 C -2.115 0.973 0.609 C -3.508 1.464 0.246 C -4.417 0.718 -0.690 C -4.646 -0.757 -0.476 C -3.873 0.856 -2.219 N -2.138 -0.241 1.299 C -1.244 -0.994 1.938 O -1.670 -1.866 2.669 H 5.924 -0.363 -2.916 H 4.224 0.473 -2.920 H 4.520 -1.148 -2.336 H 5.926 -1.371 0.867 H 4.289 -2.279 2.465 H 2.981 1.424 -0.702 H 0.715 1.135 -0.703 H -1.156 1.558 -1.330 H -1.262 -0.143 -1.069 H -1.652 1.700 1.203 H -4.021 1.670 1.212 H -3.321 2.445 -0.259 H -5.321 1.274 -0.798 H -5.123 -0.904 0.516 H -5.248 -1.232 -1.236 H -3.708 -1.305 -0.414 H -4.695 0.746 -2.969 H -3.248 0.007 -2.488 H -3.378 1.709 -2.500 H -3.024 -0.480 1.735[\XYZ]

[V2000] ChemNLP 3D 41 43 0 0 0 0 0 0 0 0999 V2000 4.9729 -0.1729 -2.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3016 0.3774 -1.1521 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4557 0.0431 -0.0539 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8811 -1.0545 0.8150 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0663 -1.4871 1.8180 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7020 -1.0693 1.7310 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4379 -1.7363 2.5941 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2133 -0.8396 1.7610 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7923 0.0145 0.8670 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2779 -0.0958 0.8113 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1888 0.6048 -0.0290 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1371 0.9224 0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2184 0.8108 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1154 0.9731 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5076 1.4637 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4172 0.7178 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6464 -0.7566 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8725 0.8563 -2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 -0.2406 1.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 -0.9940 1.9383 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6705 -1.8663 2.6690 O 0 0 0 0 0 1 0 0 0 0 0 0 5.9241 -0.3627 -2.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 0.4729 -2.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 -1.1476 -2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 -1.3708 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 -2.2791 2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 1.4240 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 1.1354 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 1.5576 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2615 -0.1434 -1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6524 1.7000 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0213 1.6702 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3206 2.4448 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3207 1.2742 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1233 -0.9037 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2476 -1.2315 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7081 -1.3045 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6953 0.7461 -2.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2481 0.0073 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3783 1.7095 -2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0236 -0.4797 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 20 1 0 9 10 1 0 9 12 1 0 10 11 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 19 1 0 14 31 1 0 15 16 1 0 15 32 1 0 15 33 1 0 16 17 1 0 16 18 1 0 16 34 1 0 17 35 1 0 17 36 1 0 17 37 1 0 18 38 1 0 18 39 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 43 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.972857 -0.172901 -2.467361 0 M V30 2 O 5.301586 0.377362 -1.152079 0 M V30 3 C 4.455726 0.043085 -0.053949 0 VAL=3 M V30 4 C 4.881136 -1.054471 0.814993 0 VAL=3 M V30 5 C 4.066284 -1.487128 1.817969 0 VAL=3 M V30 6 C 2.701961 -1.069316 1.731031 0 VAL=3 M V30 7 S 1.437920 -1.736337 2.594112 0 M V30 8 C 0.213309 -0.839568 1.761007 0 VAL=3 M V30 9 C 0.792342 0.014544 0.867036 0 VAL=3 M V30 10 C 2.277898 -0.095830 0.811345 0 VAL=3 M V30 11 C 3.188836 0.604805 -0.028951 0 VAL=3 M V30 12 N 0.137100 0.922357 0.073560 0 M V30 13 C -1.218372 0.810802 -0.564469 0 M V30 14 C -2.115409 0.973052 0.609075 0 M V30 15 C -3.507571 1.463715 0.246031 0 M V30 16 C -4.417244 0.717784 -0.689906 0 M V30 17 C -4.646361 -0.756566 -0.476333 0 M V30 18 C -3.872523 0.856289 -2.218614 0 M V30 19 N -2.137922 -0.240645 1.299024 0 M V30 20 C -1.244206 -0.994048 1.938291 0 VAL=3 M V30 21 O -1.670479 -1.866288 2.668966 0 VAL=1 M V30 22 H 5.924074 -0.362698 -2.915889 0 M V30 23 H 4.223963 0.472904 -2.919934 0 M V30 24 H 4.519995 -1.147588 -2.335508 0 M V30 25 H 5.926089 -1.370823 0.867211 0 M V30 26 H 4.288738 -2.279131 2.464780 0 M V30 27 H 2.980951 1.424013 -0.701626 0 M V30 28 H 0.715450 1.135374 -0.702542 0 M V30 29 H -1.155657 1.557630 -1.330177 0 M V30 30 H -1.261537 -0.143354 -1.068875 0 M V30 31 H -1.652420 1.700040 1.203039 0 M V30 32 H -4.021251 1.670171 1.211710 0 M V30 33 H -3.320640 2.444845 -0.259194 0 M V30 34 H -5.320666 1.274188 -0.798499 0 M V30 35 H -5.123317 -0.903657 0.516141 0 M V30 36 H -5.247573 -1.231529 -1.236480 0 M V30 37 H -3.708123 -1.304542 -0.414264 0 M V30 38 H -4.695255 0.746082 -2.968512 0 M V30 39 H -3.248060 0.007317 -2.487970 0 M V30 40 H -3.378260 1.709452 -2.499639 0 M V30 41 H -3.023629 -0.479699 1.734590 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 11 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 20 M V30 17 1 9 10 M V30 18 1 9 12 M V30 19 1 10 11 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 29 M V30 25 1 13 30 M V30 26 1 14 15 M V30 27 1 14 19 M V30 28 1 14 31 M V30 29 1 15 16 M V30 30 1 15 32 M V30 31 1 15 33 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 16 34 M V30 35 1 17 35 M V30 36 1 17 36 M V30 37 1 17 37 M V30 38 1 18 38 M V30 39 1 18 39 M V30 40 1 18 40 M V30 41 1 19 20 M V30 42 1 19 41 M V30 43 1 20 21 M V30 END BOND M V30 END CTAB M END [\V3000]

4d2cbaa1139989937e86764ab12c312f5adbd37b7083566ce438c6482e3ed9aa

[H].[H]C1C([H])C2SC3C(C2C([H])C1OC([H])([H])[H])N([H])C([H])([H])C([H])(C([H])([H])C(C([H])([H])[H])C([H])([H])[H])N([H])C3O

[XYZ] 41 H20 C16 S1 N2 O2 C 4.999 0.199 -2.322 O 5.382 0.290 -0.998 C 4.441 0.047 -0.054 C 4.916 -0.590 1.070 C 4.105 -1.098 2.108 C 2.775 -0.837 1.791 S 1.373 -1.593 2.657 C 0.148 -1.052 1.545 C 0.831 -0.489 0.533 C 2.267 -0.290 0.641 C 3.099 0.175 -0.341 N 0.267 0.176 -0.545 C -1.211 0.203 -0.612 C -1.907 0.847 0.552 C -3.317 1.453 0.386 C -4.393 0.924 -0.595 C -4.579 -0.576 -0.533 C -4.258 1.551 -2.029 N -2.199 -0.208 1.503 C -1.254 -1.078 1.920 O -1.659 -1.974 2.619 H 4.504 1.134 -2.536 H 4.329 -0.673 -2.451 H 5.935 0.047 -2.814 H 5.988 -0.747 1.195 H 4.351 -1.740 2.963 H 2.664 0.515 -1.286 H 0.590 1.102 -0.694 H -1.594 0.941 -1.324 H -1.702 -0.768 -0.737 H -1.422 1.674 1.147 H -3.950 1.563 1.234 H -3.046 2.481 0.017 H -5.429 1.421 -0.150 H -5.049 -0.947 0.324 H -5.293 -0.769 -1.431 H -3.666 -1.162 -0.595 H -5.014 1.359 -2.708 H -3.397 1.030 -2.506 H -4.325 2.640 -1.864 H -2.985 -0.241 2.143[\XYZ]

[V2000] ChemNLP 3D 41 42 0 0 0 0 0 0 0 0999 V2000 4.9990 0.1993 -2.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3820 0.2895 -0.9984 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4408 0.0474 -0.0543 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9161 -0.5895 1.0703 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1046 -1.0975 2.1081 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7749 -0.8367 1.7905 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3730 -1.5925 2.6568 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 -1.0516 1.5454 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8313 -0.4886 0.5325 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2671 -0.2905 0.6408 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0985 0.1753 -0.3410 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2669 0.1757 -0.5447 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 0.2029 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 0.8474 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 1.4535 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 0.9238 -0.5946 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5794 -0.5762 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2575 1.5515 -2.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 -0.2084 1.5027 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 -1.0780 1.9203 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6595 -1.9735 2.6192 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5045 1.1340 -2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 -0.6731 -2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9346 0.0471 -2.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -0.7466 1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 -1.7404 2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 0.5153 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 1.1016 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5945 0.9410 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7015 -0.7679 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4224 1.6745 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9503 1.5627 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 2.4811 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4287 1.4215 -0.1497 H 0 0 0 0 0 15 0 0 0 0 0 0 -5.0489 -0.9468 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2930 -0.7688 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 -1.1621 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0143 1.3593 -2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3965 1.0305 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3255 2.6395 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 -0.2409 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 20 1 0 9 10 1 0 9 12 1 0 10 11 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 19 1 0 14 31 1 0 15 16 1 0 15 32 1 0 15 33 1 0 16 17 1 0 16 18 1 0 17 35 1 0 17 36 1 0 17 37 1 0 18 38 1 0 18 39 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 42 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.998971 0.199321 -2.321892 0 M V30 2 O 5.382008 0.289537 -0.998403 0 M V30 3 C 4.440763 0.047390 -0.054292 0 VAL=3 M V30 4 C 4.916104 -0.589519 1.070334 0 VAL=3 M V30 5 C 4.104621 -1.097528 2.108124 0 VAL=3 M V30 6 C 2.774907 -0.836702 1.790501 0 VAL=3 M V30 7 S 1.372984 -1.592531 2.656782 0 M V30 8 C 0.148366 -1.051575 1.545360 0 VAL=3 M V30 9 C 0.831348 -0.488645 0.532547 0 VAL=3 M V30 10 C 2.267053 -0.290474 0.640758 0 VAL=3 M V30 11 C 3.098511 0.175345 -0.341047 0 VAL=3 M V30 12 N 0.266924 0.175682 -0.544699 0 M V30 13 C -1.210600 0.202932 -0.611853 0 M V30 14 C -1.906952 0.847371 0.551775 0 M V30 15 C -3.316997 1.453488 0.385695 0 M V30 16 C -4.392510 0.923806 -0.594602 0 VAL=3 M V30 17 C -4.579419 -0.576174 -0.532807 0 M V30 18 C -4.257516 1.551452 -2.029401 0 M V30 19 N -2.199322 -0.208354 1.502679 0 M V30 20 C -1.253915 -1.078049 1.920281 0 VAL=3 M V30 21 O -1.659468 -1.973535 2.619177 0 VAL=1 M V30 22 H 4.504487 1.134048 -2.536446 0 M V30 23 H 4.329064 -0.673068 -2.451366 0 M V30 24 H 5.934563 0.047082 -2.814230 0 M V30 25 H 5.988000 -0.746570 1.194648 0 M V30 26 H 4.350922 -1.740441 2.962669 0 M V30 27 H 2.664390 0.515271 -1.286486 0 M V30 28 H 0.590451 1.101592 -0.694345 0 M V30 29 H -1.594479 0.941042 -1.324309 0 M V30 30 H -1.701509 -0.767932 -0.737213 0 M V30 31 H -1.422419 1.674495 1.146551 0 M V30 32 H -3.950346 1.562722 1.234483 0 M V30 33 H -3.046130 2.481066 0.017362 0 M V30 34 H -5.428654 1.421496 -0.149724 0 VAL=-1 M V30 35 H -5.048940 -0.946763 0.324483 0 M V30 36 H -5.292995 -0.768789 -1.430917 0 M V30 37 H -3.665969 -1.162077 -0.594574 0 M V30 38 H -5.014337 1.359277 -2.707949 0 M V30 39 H -3.396544 1.030496 -2.505678 0 M V30 40 H -4.325482 2.639536 -1.863555 0 M V30 41 H -2.985335 -0.240926 2.143219 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 11 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 20 M V30 17 1 9 10 M V30 18 1 9 12 M V30 19 1 10 11 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 29 M V30 25 1 13 30 M V30 26 1 14 15 M V30 27 1 14 19 M V30 28 1 14 31 M V30 29 1 15 16 M V30 30 1 15 32 M V30 31 1 15 33 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 17 35 M V30 35 1 17 36 M V30 36 1 17 37 M V30 37 1 18 38 M V30 38 1 18 39 M V30 39 1 18 40 M V30 40 1 19 20 M V30 41 1 19 41 M V30 42 1 20 21 M V30 END BOND M V30 END CTAB M END [\V3000]

ae69848f2e0ed7fb3011bc63cab17d2620e544033e0d07ad1869c008bbccbc94

[H]C1C([H])C2SC3C(C2C([H])C1OC([H])([H])[H])N([H])C([H])([H])C([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C3O

[XYZ] 41 H20 C16 S1 N2 O2 C 5.228 0.782 -2.404 O 5.475 -0.011 -1.149 C 4.475 -0.374 -0.272 C 4.720 -1.368 0.643 C 3.870 -1.614 1.767 C 2.610 -1.031 1.891 S 1.256 -1.509 2.765 C 0.221 -0.774 1.615 C 0.879 0.091 0.795 C 2.324 -0.127 0.806 C 3.326 0.309 -0.151 N 0.243 1.093 0.012 C -1.123 0.759 -0.449 C -2.097 1.158 0.611 C -3.497 1.409 0.136 C -4.283 0.470 -0.719 C -4.802 -0.809 -0.105 C -3.838 0.426 -2.176 N -2.108 0.101 1.644 C -1.236 -0.910 1.834 O -1.747 -1.973 2.170 H 4.956 1.769 -2.077 H 4.430 0.235 -2.877 H 6.176 0.706 -2.929 H 5.668 -1.946 0.557 H 3.993 -2.436 2.477 H 3.118 1.055 -0.943 H 0.875 1.348 -0.757 H -1.226 1.128 -1.428 H -1.225 -0.356 -0.491 H -1.633 1.907 1.169 H -4.129 1.462 1.049 H -3.619 2.399 -0.311 H -5.219 0.978 -0.808 H -5.478 -0.470 0.726 H -5.502 -1.228 -0.857 H -4.166 -1.633 0.296 H -4.458 -0.286 -2.635 H -2.821 0.073 -2.370 H -3.914 1.412 -2.601 H -2.969 -0.304 1.945[\XYZ]

[V2000] ChemNLP 3D 41 43 0 0 0 0 0 0 0 0999 V2000 5.2283 0.7818 -2.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 -0.0109 -1.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4745 -0.3744 -0.2723 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7203 -1.3680 0.6433 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8696 -1.6138 1.7674 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6099 -1.0315 1.8908 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2556 -1.5095 2.7647 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 -0.7740 1.6155 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8794 0.0908 0.7952 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3237 -0.1268 0.8059 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3258 0.3085 -0.1514 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2431 1.0935 0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 0.7590 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0969 1.1584 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4970 1.4091 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 0.4699 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8024 -0.8086 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8380 0.4257 -2.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1084 0.1007 1.6444 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 -0.9105 1.8337 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7468 -1.9734 2.1700 O 0 0 0 0 0 1 0 0 0 0 0 0 4.9558 1.7692 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 0.2348 -2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1760 0.7064 -2.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6683 -1.9464 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9927 -2.4355 2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 1.0545 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8747 1.3485 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 1.1281 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 -0.3556 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6328 1.9072 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1288 1.4622 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6191 2.3990 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2193 0.9785 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4776 -0.4696 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5021 -1.2276 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1664 -1.6327 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4578 -0.2858 -2.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 0.0732 -2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9139 1.4120 -2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 -0.3042 1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 20 1 0 9 10 1 0 9 12 1 0 10 11 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 19 1 0 14 31 1 0 15 16 1 0 15 32 1 0 15 33 1 0 16 17 1 0 16 18 1 0 16 34 1 0 17 35 1 0 17 36 1 0 17 37 1 0 18 38 1 0 18 39 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 43 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.228329 0.781799 -2.404240 0 M V30 2 O 5.474660 -0.010931 -1.148966 0 M V30 3 C 4.474513 -0.374363 -0.272294 0 VAL=3 M V30 4 C 4.720324 -1.367956 0.643349 0 VAL=3 M V30 5 C 3.869650 -1.613845 1.767372 0 VAL=3 M V30 6 C 2.609900 -1.031485 1.890811 0 VAL=3 M V30 7 S 1.255601 -1.509496 2.764692 0 M V30 8 C 0.221132 -0.773963 1.615474 0 VAL=3 M V30 9 C 0.879385 0.090826 0.795213 0 VAL=3 M V30 10 C 2.323733 -0.126836 0.805887 0 VAL=3 M V30 11 C 3.325828 0.308513 -0.151417 0 VAL=3 M V30 12 N 0.243094 1.093494 0.012281 0 M V30 13 C -1.123028 0.759017 -0.449493 0 M V30 14 C -2.096861 1.158392 0.610894 0 M V30 15 C -3.497000 1.409139 0.136247 0 M V30 16 C -4.283030 0.469919 -0.719036 0 M V30 17 C -4.802403 -0.808646 -0.104645 0 M V30 18 C -3.837994 0.425709 -2.176030 0 M V30 19 N -2.108407 0.100653 1.644443 0 M V30 20 C -1.236437 -0.910499 1.833737 0 VAL=3 M V30 21 O -1.746790 -1.973416 2.170037 0 VAL=1 M V30 22 H 4.955817 1.769192 -2.076987 0 M V30 23 H 4.429985 0.234778 -2.876915 0 M V30 24 H 6.175975 0.706367 -2.928866 0 M V30 25 H 5.668338 -1.946396 0.557166 0 M V30 26 H 3.992740 -2.435501 2.477252 0 M V30 27 H 3.117916 1.054505 -0.942844 0 M V30 28 H 0.874672 1.348493 -0.757156 0 M V30 29 H -1.226216 1.128115 -1.428140 0 M V30 30 H -1.225231 -0.355639 -0.491194 0 M V30 31 H -1.632825 1.907250 1.168702 0 M V30 32 H -4.128832 1.462231 1.048523 0 M V30 33 H -3.619063 2.398951 -0.310785 0 M V30 34 H -5.219265 0.978455 -0.808334 0 M V30 35 H -5.477595 -0.469565 0.726074 0 M V30 36 H -5.502145 -1.227570 -0.856831 0 M V30 37 H -4.166377 -1.632718 0.296454 0 M V30 38 H -4.457801 -0.285841 -2.634875 0 M V30 39 H -2.820844 0.073178 -2.369659 0 M V30 40 H -3.913883 1.411985 -2.601232 0 M V30 41 H -2.969323 -0.304177 1.944543 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 11 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 20 M V30 17 1 9 10 M V30 18 1 9 12 M V30 19 1 10 11 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 29 M V30 25 1 13 30 M V30 26 1 14 15 M V30 27 1 14 19 M V30 28 1 14 31 M V30 29 1 15 16 M V30 30 1 15 32 M V30 31 1 15 33 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 16 34 M V30 35 1 17 35 M V30 36 1 17 36 M V30 37 1 17 37 M V30 38 1 18 38 M V30 39 1 18 39 M V30 40 1 18 40 M V30 41 1 19 20 M V30 42 1 19 41 M V30 43 1 20 21 M V30 END BOND M V30 END CTAB M END [\V3000]

1ccd3b0ea32602737fea3fa71422ad85735a330cf588e14e6ba4f291935a8c96

[H].[H].[H]C([H])OC1C([H])C([H])C2SC3C(NC([H])([H])C([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C3O)C2C1[H]

[XYZ] 41 H20 C16 S1 N2 O2 C 5.249 0.676 -2.292 O 5.564 0.453 -0.793 C 4.518 0.009 0.001 C 4.939 -0.758 1.093 C 3.970 -1.350 1.919 C 2.624 -1.142 1.653 S 1.286 -1.676 2.624 C 0.116 -0.853 1.565 C 0.759 -0.362 0.446 C 2.221 -0.440 0.512 C 3.157 0.131 -0.379 N 0.171 0.421 -0.479 C -1.221 0.346 -0.821 C -1.952 0.752 0.481 C -3.184 1.641 0.210 C -4.443 1.028 -0.563 C -4.886 -0.313 0.018 C -4.104 0.889 -2.046 N -2.241 -0.373 1.296 C -1.266 -1.090 1.982 O -1.546 -1.807 2.915 H 4.681 1.714 -2.490 H 4.684 -0.194 -2.790 H 6.187 0.701 -2.867 H 5.949 -0.955 1.346 H 4.276 -1.902 2.804 H 2.847 0.683 -1.277 H 0.854 -0.627 -2.074 H -1.409 1.099 -1.572 H -1.543 -0.657 -1.142 H -1.225 1.380 1.001 H -3.545 2.068 1.175 H -2.866 2.532 -0.414 H -5.241 1.750 -0.436 H -5.088 -0.215 1.082 H -5.833 -0.701 -0.454 H -4.065 -1.074 -0.072 H -5.033 0.883 -2.631 H -3.531 -0.035 -2.249 H -3.518 1.763 -2.469 H -3.111 -0.356 1.846[\XYZ]

[V2000] ChemNLP 3D 41 41 0 0 0 0 0 0 0 0999 V2000 5.2487 0.6756 -2.2922 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5641 0.4534 -0.7928 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5183 0.0088 0.0007 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9387 -0.7578 1.0932 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9704 -1.3500 1.9193 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6236 -1.1423 1.6534 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2856 -1.6755 2.6238 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 -0.8525 1.5649 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7591 -0.3620 0.4460 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2215 -0.4397 0.5117 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1568 0.1314 -0.3790 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1707 0.4208 -0.4793 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.2208 0.3463 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 0.7519 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1841 1.6407 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4429 1.0281 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8859 -0.3125 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1036 0.8891 -2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 -0.3728 1.2957 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 -1.0904 1.9824 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5462 -1.8071 2.9150 O 0 0 0 0 0 1 0 0 0 0 0 0 4.6815 1.7144 -2.4900 H 0 0 0 0 0 15 0 0 0 0 0 0 4.6844 -0.1942 -2.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1866 0.7008 -2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 -0.9554 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2763 -1.9024 2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 0.6829 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8536 -0.6270 -2.0741 H 0 0 0 0 0 15 0 0 0 0 0 0 -1.4092 1.0991 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 -0.6565 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2251 1.3796 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5452 2.0675 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8659 2.5319 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2412 1.7502 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0884 -0.2154 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8329 -0.7011 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0647 -1.0740 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0334 0.8830 -2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5310 -0.0348 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5183 1.7634 -2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1107 -0.3562 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 20 1 0 9 10 1 0 9 12 1 0 10 11 1 0 11 27 1 0 12 13 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 19 1 0 14 31 1 0 15 16 1 0 15 32 1 0 15 33 1 0 16 17 1 0 16 18 1 0 16 34 1 0 17 35 1 0 17 36 1 0 17 37 1 0 18 38 1 0 18 39 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 41 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.248688 0.675597 -2.292231 0 VAL=3 M V30 2 O 5.564080 0.453388 -0.792791 0 M V30 3 C 4.518296 0.008756 0.000666 0 VAL=3 M V30 4 C 4.938719 -0.757847 1.093243 0 VAL=3 M V30 5 C 3.970430 -1.350012 1.919288 0 VAL=3 M V30 6 C 2.623639 -1.142293 1.653430 0 VAL=3 M V30 7 S 1.285569 -1.675508 2.623779 0 M V30 8 C 0.115866 -0.852522 1.564862 0 VAL=3 M V30 9 C 0.759126 -0.362016 0.446045 0 VAL=3 M V30 10 C 2.221455 -0.439712 0.511744 0 VAL=3 M V30 11 C 3.156810 0.131356 -0.378994 0 VAL=3 M V30 12 N 0.170695 0.420820 -0.479342 0 VAL=2 M V30 13 C -1.220822 0.346252 -0.821142 0 M V30 14 C -1.952264 0.751870 0.480738 0 M V30 15 C -3.184070 1.640696 0.210369 0 M V30 16 C -4.442919 1.028093 -0.562728 0 M V30 17 C -4.885889 -0.312545 0.017785 0 M V30 18 C -4.103621 0.889095 -2.045587 0 M V30 19 N -2.240749 -0.372849 1.295704 0 M V30 20 C -1.266350 -1.090365 1.982355 0 VAL=3 M V30 21 O -1.546209 -1.807147 2.915006 0 VAL=1 M V30 22 H 4.681458 1.714447 -2.489971 0 VAL=-1 M V30 23 H 4.684390 -0.194182 -2.789876 0 M V30 24 H 6.186605 0.700843 -2.866754 0 M V30 25 H 5.948992 -0.955432 1.346478 0 M V30 26 H 4.276283 -1.902395 2.803505 0 M V30 27 H 2.846714 0.682859 -1.276769 0 M V30 28 H 0.853607 -0.626966 -2.074140 0 VAL=-1 M V30 29 H -1.409172 1.099148 -1.571799 0 M V30 30 H -1.543399 -0.656545 -1.142016 0 M V30 31 H -1.225115 1.379593 1.001114 0 M V30 32 H -3.545247 2.067546 1.174976 0 M V30 33 H -2.865932 2.531872 -0.414279 0 M V30 34 H -5.241190 1.750190 -0.436475 0 M V30 35 H -5.088393 -0.215378 1.082148 0 M V30 36 H -5.832905 -0.701092 -0.454243 0 M V30 37 H -4.064679 -1.073979 -0.071579 0 M V30 38 H -5.033444 0.882955 -2.631384 0 M V30 39 H -3.531004 -0.034843 -2.248614 0 M V30 40 H -3.518320 1.763436 -2.469191 0 M V30 41 H -3.110719 -0.356200 1.845963 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 2 3 M V30 5 1 3 4 M V30 6 1 3 11 M V30 7 1 4 5 M V30 8 1 4 25 M V30 9 1 5 6 M V30 10 1 5 26 M V30 11 1 6 7 M V30 12 1 6 10 M V30 13 1 7 8 M V30 14 1 8 9 M V30 15 1 8 20 M V30 16 1 9 10 M V30 17 1 9 12 M V30 18 1 10 11 M V30 19 1 11 27 M V30 20 1 12 13 M V30 21 1 13 14 M V30 22 1 13 29 M V30 23 1 13 30 M V30 24 1 14 15 M V30 25 1 14 19 M V30 26 1 14 31 M V30 27 1 15 16 M V30 28 1 15 32 M V30 29 1 15 33 M V30 30 1 16 17 M V30 31 1 16 18 M V30 32 1 16 34 M V30 33 1 17 35 M V30 34 1 17 36 M V30 35 1 17 37 M V30 36 1 18 38 M V30 37 1 18 39 M V30 38 1 18 40 M V30 39 1 19 20 M V30 40 1 19 41 M V30 41 1 20 21 M V30 END BOND M V30 END CTAB M END [\V3000]

df1da6a23e23372027d05d98b787833d12024df196a50ea270dc4ac8178a07b6

[H].[H]C1C([H])C2SC3C(NC([H])([H])C([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C3O)C2C([H])C1OC([H])([H])[H]

[XYZ] 41 H20 C16 S1 N2 O2 C 5.189 0.750 -2.208 O 5.523 0.242 -0.916 C 4.521 -0.086 -0.090 C 4.941 -0.777 1.104 C 4.003 -1.354 1.914 C 2.652 -1.195 1.624 S 1.317 -1.785 2.574 C 0.193 -0.862 1.583 C 0.783 -0.262 0.524 C 2.215 -0.394 0.539 C 3.160 0.095 -0.359 N 0.158 0.478 -0.420 C -1.252 0.471 -0.665 C -2.027 0.998 0.532 C -3.405 1.636 0.225 C -4.433 0.882 -0.654 C -4.746 -0.535 -0.173 C -4.081 0.798 -2.138 N -2.187 -0.096 1.503 C -1.220 -0.978 2.007 O -1.570 -1.742 2.876 H 4.684 1.724 -2.213 H 4.562 -0.002 -2.738 H 6.152 0.865 -2.662 H 6.023 -0.964 1.302 H 4.324 -1.880 2.794 H 2.894 0.777 -1.207 H 0.813 0.145 -1.566 H -1.385 1.110 -1.572 H -1.654 -0.568 -0.847 H -1.499 1.872 0.985 H -3.878 1.887 1.172 H -3.226 2.598 -0.240 H -5.357 1.495 -0.570 H -5.158 -0.453 0.837 H -5.473 -0.935 -0.922 H -3.868 -1.176 -0.171 H -4.980 0.696 -2.794 H -3.416 -0.038 -2.239 H -3.543 1.691 -2.472 H -3.023 -0.082 2.096[\XYZ]

[V2000] ChemNLP 3D 41 42 0 0 0 0 0 0 0 0999 V2000 5.1885 0.7497 -2.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5225 0.2422 -0.9159 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5214 -0.0861 -0.0897 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9406 -0.7769 1.1035 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0029 -1.3540 1.9136 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6516 -1.1953 1.6241 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3172 -1.7850 2.5740 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -0.8617 1.5828 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7827 -0.2620 0.5239 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2149 -0.3942 0.5386 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1601 0.0949 -0.3593 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1581 0.4781 -0.4199 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.2518 0.4707 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 0.9979 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 1.6358 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 0.8818 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7456 -0.5353 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 0.7977 -2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1872 -0.0957 1.5026 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2203 -0.9777 2.0073 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5703 -1.7424 2.8756 O 0 0 0 0 0 1 0 0 0 0 0 0 4.6840 1.7239 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5623 -0.0019 -2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1516 0.8652 -2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 -0.9644 1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3238 -1.8799 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8939 0.7775 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 0.1451 -1.5664 H 0 0 0 0 0 15 0 0 0 0 0 0 -1.3851 1.1102 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 -0.5682 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4985 1.8722 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8780 1.8874 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2259 2.5982 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3573 1.4946 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1580 -0.4530 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4733 -0.9350 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8676 -1.1763 -0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9804 0.6960 -2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4162 -0.0376 -2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5435 1.6906 -2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0229 -0.0819 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 20 1 0 9 10 1 0 9 12 1 0 10 11 1 0 11 27 1 0 12 13 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 19 1 0 14 31 1 0 15 16 1 0 15 32 1 0 15 33 1 0 16 17 1 0 16 18 1 0 16 34 1 0 17 35 1 0 17 36 1 0 17 37 1 0 18 38 1 0 18 39 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 42 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.188527 0.749740 -2.207536 0 M V30 2 O 5.522540 0.242198 -0.915883 0 M V30 3 C 4.521401 -0.086139 -0.089743 0 VAL=3 M V30 4 C 4.940614 -0.776867 1.103512 0 VAL=3 M V30 5 C 4.002909 -1.353981 1.913604 0 VAL=3 M V30 6 C 2.651623 -1.195268 1.624069 0 VAL=3 M V30 7 S 1.317154 -1.784956 2.574027 0 M V30 8 C 0.192683 -0.861659 1.582775 0 VAL=3 M V30 9 C 0.782655 -0.262047 0.523924 0 VAL=3 M V30 10 C 2.214876 -0.394171 0.538554 0 VAL=3 M V30 11 C 3.160054 0.094934 -0.359273 0 VAL=3 M V30 12 N 0.158105 0.478102 -0.419949 0 VAL=2 M V30 13 C -1.251842 0.470706 -0.665204 0 M V30 14 C -2.026567 0.997851 0.531693 0 M V30 15 C -3.405045 1.635802 0.225066 0 M V30 16 C -4.433044 0.881818 -0.654250 0 M V30 17 C -4.745577 -0.535253 -0.172803 0 M V30 18 C -4.080558 0.797695 -2.138070 0 M V30 19 N -2.187203 -0.095650 1.502557 0 M V30 20 C -1.220256 -0.977668 2.007331 0 VAL=3 M V30 21 O -1.570294 -1.742391 2.875634 0 VAL=1 M V30 22 H 4.684041 1.723872 -2.212952 0 M V30 23 H 4.562342 -0.001898 -2.737809 0 M V30 24 H 6.151642 0.865213 -2.662332 0 M V30 25 H 6.022959 -0.964428 1.302418 0 M V30 26 H 4.323832 -1.879911 2.794111 0 M V30 27 H 2.893950 0.777482 -1.207400 0 M V30 28 H 0.813471 0.145110 -1.566440 0 VAL=-1 M V30 29 H -1.385056 1.110207 -1.572081 0 M V30 30 H -1.653956 -0.568200 -0.846823 0 M V30 31 H -1.498527 1.872216 0.985136 0 M V30 32 H -3.878026 1.887394 1.171929 0 M V30 33 H -3.225919 2.598209 -0.240008 0 M V30 34 H -5.357304 1.494615 -0.570352 0 M V30 35 H -5.158027 -0.453026 0.837059 0 M V30 36 H -5.473290 -0.934978 -0.922045 0 M V30 37 H -3.867564 -1.176291 -0.171326 0 M V30 38 H -4.980362 0.696009 -2.794029 0 M V30 39 H -3.416188 -0.037579 -2.238927 0 M V30 40 H -3.543486 1.690648 -2.471924 0 M V30 41 H -3.022930 -0.081898 2.095586 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 11 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 20 M V30 17 1 9 10 M V30 18 1 9 12 M V30 19 1 10 11 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 13 14 M V30 23 1 13 29 M V30 24 1 13 30 M V30 25 1 14 15 M V30 26 1 14 19 M V30 27 1 14 31 M V30 28 1 15 16 M V30 29 1 15 32 M V30 30 1 15 33 M V30 31 1 16 17 M V30 32 1 16 18 M V30 33 1 16 34 M V30 34 1 17 35 M V30 35 1 17 36 M V30 36 1 17 37 M V30 37 1 18 38 M V30 38 1 18 39 M V30 39 1 18 40 M V30 40 1 19 20 M V30 41 1 19 41 M V30 42 1 20 21 M V30 END BOND M V30 END CTAB M END [\V3000]

2686246d63cdf6fcfc4dd3da4bd1f74e402c0cbc476ab61d40cb75ef6efa3232

[H]C1C([H])C2SC3C(C2C([H])C1OC([H])([H])[H])N([H])C([H])([H])C([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C3O

[XYZ] 41 H20 C16 S1 N2 O2 C 5.198 0.990 -2.120 O 5.496 0.264 -0.946 C 4.495 -0.174 -0.132 C 4.900 -0.938 0.981 C 3.986 -1.425 1.886 C 2.628 -1.181 1.664 S 1.311 -1.670 2.666 C 0.145 -0.895 1.579 C 0.779 -0.320 0.512 C 2.221 -0.442 0.541 C 3.147 0.082 -0.366 N 0.189 0.367 -0.506 C -1.241 0.402 -0.749 C -1.967 0.869 0.500 C -3.291 1.590 0.207 C -4.395 0.898 -0.636 C -4.689 -0.548 -0.211 C -4.160 0.963 -2.165 N -2.213 -0.237 1.411 C -1.240 -0.967 2.056 O -1.561 -1.626 3.042 H 4.717 1.939 -1.883 H 4.526 0.439 -2.791 H 6.144 1.209 -2.632 H 5.951 -1.138 1.088 H 4.326 -1.983 2.754 H 2.814 0.684 -1.195 H 0.831 0.538 -1.340 H -1.403 1.106 -1.564 H -1.611 -0.575 -1.063 H -1.331 1.625 1.015 H -3.742 1.826 1.177 H -3.055 2.562 -0.256 H -5.320 1.477 -0.444 H -4.965 -0.591 0.830 H -5.505 -0.929 -0.817 H -3.829 -1.207 -0.353 H -5.085 0.657 -2.682 H -3.348 0.295 -2.465 H -3.912 1.989 -2.465 H -3.049 -0.158 1.993[\XYZ]

[V2000] ChemNLP 3D 41 43 0 0 0 0 0 0 0 0999 V2000 5.1975 0.9900 -2.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4961 0.2640 -0.9461 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4947 -0.1739 -0.1321 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8997 -0.9381 0.9812 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9857 -1.4247 1.8864 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6276 -1.1808 1.6636 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3106 -1.6697 2.6663 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 -0.8949 1.5788 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7786 -0.3195 0.5119 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2213 -0.4416 0.5407 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1473 0.0820 -0.3657 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1887 0.3666 -0.5058 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2406 0.4018 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9675 0.8691 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2914 1.5895 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3955 0.8979 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6894 -0.5478 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1596 0.9627 -2.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 -0.2366 1.4109 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 -0.9671 2.0564 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5613 -1.6265 3.0422 O 0 0 0 0 0 1 0 0 0 0 0 0 4.7170 1.9390 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 0.4393 -2.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1442 1.2085 -2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9506 -1.1377 1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 -1.9833 2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8144 0.6836 -1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8308 0.5377 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4026 1.1060 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6115 -0.5754 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 1.6247 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7424 1.8261 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 2.5624 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3196 1.4769 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9648 -0.5905 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5054 -0.9292 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8293 -1.2071 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0851 0.6569 -2.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3484 0.2953 -2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9118 1.9891 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0495 -0.1584 1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 20 1 0 9 10 1 0 9 12 1 0 10 11 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 19 1 0 14 31 1 0 15 16 1 0 15 32 1 0 15 33 1 0 16 17 1 0 16 18 1 0 16 34 1 0 17 35 1 0 17 36 1 0 17 37 1 0 18 38 1 0 18 39 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 43 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.197511 0.989956 -2.119656 0 M V30 2 O 5.496092 0.264033 -0.946065 0 M V30 3 C 4.494685 -0.173862 -0.132128 0 VAL=3 M V30 4 C 4.899666 -0.938058 0.981213 0 VAL=3 M V30 5 C 3.985738 -1.424711 1.886372 0 VAL=3 M V30 6 C 2.627644 -1.180829 1.663560 0 VAL=3 M V30 7 S 1.310638 -1.669653 2.666296 0 M V30 8 C 0.145040 -0.894875 1.578787 0 VAL=3 M V30 9 C 0.778605 -0.319524 0.511857 0 VAL=3 M V30 10 C 2.221256 -0.441566 0.540692 0 VAL=3 M V30 11 C 3.147321 0.081999 -0.365727 0 VAL=3 M V30 12 N 0.188668 0.366630 -0.505768 0 M V30 13 C -1.240559 0.401818 -0.749316 0 M V30 14 C -1.967465 0.869091 0.500238 0 M V30 15 C -3.291388 1.589514 0.207421 0 M V30 16 C -4.395486 0.897856 -0.636093 0 M V30 17 C -4.689415 -0.547762 -0.210711 0 M V30 18 C -4.159618 0.962730 -2.164730 0 M V30 19 N -2.212544 -0.236647 1.410886 0 M V30 20 C -1.239917 -0.967138 2.056399 0 VAL=3 M V30 21 O -1.561316 -1.626500 3.042153 0 VAL=1 M V30 22 H 4.716961 1.938979 -1.882979 0 M V30 23 H 4.525521 0.439264 -2.790894 0 M V30 24 H 6.144172 1.208523 -2.631980 0 M V30 25 H 5.950648 -1.137709 1.088268 0 M V30 26 H 4.326112 -1.983303 2.754032 0 M V30 27 H 2.814353 0.683594 -1.195311 0 M V30 28 H 0.830849 0.537670 -1.340154 0 M V30 29 H -1.402595 1.106021 -1.564142 0 M V30 30 H -1.611460 -0.575437 -1.063426 0 M V30 31 H -1.331304 1.624657 1.014809 0 M V30 32 H -3.742442 1.826084 1.176619 0 M V30 33 H -3.055377 2.562392 -0.256044 0 M V30 34 H -5.319631 1.476859 -0.443512 0 M V30 35 H -4.964844 -0.590541 0.830161 0 M V30 36 H -5.505418 -0.929181 -0.816631 0 M V30 37 H -3.829263 -1.207088 -0.352694 0 M V30 38 H -5.085102 0.656914 -2.682279 0 M V30 39 H -3.348445 0.295253 -2.465481 0 M V30 40 H -3.911840 1.989086 -2.464930 0 M V30 41 H -3.049473 -0.158430 1.992983 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 11 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 M V30 12 1 6 7 M V30 13 1 6 10 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 20 M V30 17 1 9 10 M V30 18 1 9 12 M V30 19 1 10 11 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 29 M V30 25 1 13 30 M V30 26 1 14 15 M V30 27 1 14 19 M V30 28 1 14 31 M V30 29 1 15 16 M V30 30 1 15 32 M V30 31 1 15 33 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 16 34 M V30 35 1 17 35 M V30 36 1 17 36 M V30 37 1 17 37 M V30 38 1 18 38 M V30 39 1 18 39 M V30 40 1 18 40 M V30 41 1 19 20 M V30 42 1 19 41 M V30 43 1 20 21 M V30 END BOND M V30 END CTAB M END [\V3000]

6f0c3943857f7dd4491a483efbedf0b7d1ddbcd58979019e38ee9d68560df9d2

[H]OC(O)C([H])(C([H])[H])C([H])([H])C([H])([H])C(O)O.[H]OC(O)C([H])([H])C([H])([H])C([H])(C([H])[H])C(O)O[H].[H]OPO

[XYZ] 41 P1 H18 C12 O10 O 5.459 2.581 0.991 C 5.913 1.642 0.332 O 7.056 1.218 0.171 C 4.790 0.824 -0.521 C 3.468 0.804 0.222 C 2.227 0.727 -0.717 C 0.915 0.950 0.032 P 0.156 -0.573 0.794 O 0.987 -1.401 1.695 O -0.887 0.312 1.804 C -1.153 -1.472 -0.187 C -2.563 -1.513 0.415 C -3.528 -0.494 -0.222 C -3.122 0.953 0.053 C -4.135 1.926 -0.516 O -5.168 1.609 -1.029 O -3.773 3.217 -0.384 C -3.184 -2.882 0.211 O -2.789 -3.746 -0.524 O -4.292 -3.041 0.955 C 2.150 -0.621 -1.338 O 1.286 -1.425 -1.004 O 3.050 -0.924 -2.253 H 4.692 1.368 -1.466 H 5.155 -0.181 -0.737 H 3.372 1.741 0.785 H 3.427 -0.022 0.937 H 2.357 1.481 -1.500 H 1.067 1.655 0.850 H 0.175 1.393 -0.640 H -0.678 0.259 2.738 H -1.196 -1.069 -1.200 H -0.788 -2.497 -0.285 H -2.539 -1.340 1.496 H -4.534 -0.657 0.176 H -3.571 -0.656 -1.304 H -2.143 1.177 -0.379 H -3.049 1.134 1.129 H -2.912 3.324 0.044 H -4.657 -3.923 0.777 H 2.959 -1.858 -2.501[\XYZ]

[V2000] ChemNLP 3D 41 38 0 0 0 0 0 0 0 0999 V2000 5.4591 2.5807 0.9914 O 0 0 0 0 0 1 0 0 0 0 0 0 5.9130 1.6417 0.3321 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0563 1.2180 0.1707 O 0 0 0 0 0 1 0 0 0 0 0 0 4.7898 0.8243 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 0.8043 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 0.7268 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 0.9502 0.0323 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1560 -0.5732 0.7938 P 0 0 0 0 0 2 0 0 0 0 0 0 0.9872 -1.4009 1.6946 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.8871 0.3117 1.8044 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 -1.4719 -0.1870 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5630 -1.5131 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5285 -0.4939 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1222 0.9531 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1353 1.9258 -0.5159 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1683 1.6091 -1.0287 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7726 3.2171 -0.3837 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1839 -2.8823 0.2113 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7890 -3.7456 -0.5237 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.2922 -3.0415 0.9549 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 -0.6208 -1.3378 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2863 -1.4251 -1.0044 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0500 -0.9237 -2.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6925 1.3679 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1552 -0.1811 -0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 1.7407 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 -0.0220 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 1.4813 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0674 1.6555 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1745 1.3935 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6782 0.2595 2.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 -1.0691 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7877 -2.4973 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5387 -1.3404 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5342 -0.6570 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -0.6556 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.1766 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 1.1338 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9122 3.3236 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6570 -3.9230 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9588 -1.8578 -2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 5 26 1 0 5 27 1 0 6 7 1 0 6 21 1 0 6 28 1 0 7 29 1 0 7 30 1 0 8 9 1 0 8 10 1 0 10 31 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 18 1 0 12 34 1 0 13 14 1 0 13 35 1 0 13 36 1 0 14 15 1 0 14 37 1 0 14 38 1 0 15 16 1 0 15 17 1 0 17 39 1 0 18 19 1 0 18 20 1 0 20 40 1 0 21 22 1 0 21 23 1 0 23 41 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 38 0 0 0 M V30 BEGIN ATOM M V30 1 O 5.459058 2.580681 0.991435 0 VAL=1 M V30 2 C 5.913003 1.641691 0.332143 0 VAL=3 M V30 3 O 7.056264 1.217951 0.170672 0 VAL=1 M V30 4 C 4.789763 0.824333 -0.521342 0 M V30 5 C 3.467931 0.804329 0.222314 0 M V30 6 C 2.227032 0.726839 -0.717087 0 M V30 7 C 0.914670 0.950227 0.032260 0 VAL=3 M V30 8 P 0.156010 -0.573159 0.793834 0 VAL=2 M V30 9 O 0.987247 -1.400881 1.694616 0 VAL=1 M V30 10 O -0.887057 0.311719 1.804353 0 M V30 11 C -1.152625 -1.471872 -0.186955 0 VAL=3 M V30 12 C -2.562981 -1.513051 0.414540 0 M V30 13 C -3.528469 -0.493937 -0.222387 0 M V30 14 C -3.122197 0.953074 0.053273 0 M V30 15 C -4.135259 1.925819 -0.515866 0 VAL=3 M V30 16 O -5.168328 1.609143 -1.028715 0 VAL=1 M V30 17 O -3.772587 3.217106 -0.383735 0 M V30 18 C -3.183893 -2.882282 0.211294 0 VAL=3 M V30 19 O -2.789003 -3.745594 -0.523688 0 VAL=1 M V30 20 O -4.292241 -3.041475 0.954944 0 M V30 21 C 2.150270 -0.620850 -1.337846 0 VAL=3 M V30 22 O 1.286341 -1.425105 -1.004436 0 VAL=1 M V30 23 O 3.049988 -0.923717 -2.253058 0 M V30 24 H 4.692454 1.367859 -1.466120 0 M V30 25 H 5.155200 -0.181096 -0.737301 0 M V30 26 H 3.372012 1.740727 0.785389 0 M V30 27 H 3.427062 -0.022045 0.936557 0 M V30 28 H 2.357184 1.481331 -1.500410 0 M V30 29 H 1.067410 1.655464 0.850495 0 M V30 30 H 0.174523 1.393492 -0.639638 0 M V30 31 H -0.678164 0.259479 2.738228 0 M V30 32 H -1.195939 -1.069134 -1.200423 0 M V30 33 H -0.787669 -2.497263 -0.285379 0 M V30 34 H -2.538650 -1.340431 1.495744 0 M V30 35 H -4.534202 -0.656980 0.176053 0 M V30 36 H -3.571293 -0.655628 -1.303987 0 M V30 37 H -2.143389 1.176608 -0.378522 0 M V30 38 H -3.049059 1.133817 1.129340 0 M V30 39 H -2.912235 3.323603 0.044101 0 M V30 40 H -4.656962 -3.922996 0.777372 0 M V30 41 H 2.958779 -1.857796 -2.501404 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 24 M V30 6 1 4 25 M V30 7 1 5 6 M V30 8 1 5 26 M V30 9 1 5 27 M V30 10 1 6 7 M V30 11 1 6 21 M V30 12 1 6 28 M V30 13 1 7 29 M V30 14 1 7 30 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 10 31 M V30 18 1 11 12 M V30 19 1 11 32 M V30 20 1 11 33 M V30 21 1 12 13 M V30 22 1 12 18 M V30 23 1 12 34 M V30 24 1 13 14 M V30 25 1 13 35 M V30 26 1 13 36 M V30 27 1 14 15 M V30 28 1 14 37 M V30 29 1 14 38 M V30 30 1 15 16 M V30 31 1 15 17 M V30 32 1 17 39 M V30 33 1 18 19 M V30 34 1 18 20 M V30 35 1 20 40 M V30 36 1 21 22 M V30 37 1 21 23 M V30 38 1 23 41 M V30 END BOND M V30 END CTAB M END [\V3000]

ee4822cff6e8b29d7232a638c4f6a1644591b7953ce48c7deecfbdbd28b92dd3

[H]OC(O)C([H])([H])C([H])([H])C([H])(C(O)O[H])C([H])([H])P(O)(O[H])C([H])([H])C([H])(C(O)O[H])C([H])([H])C([H])([H])C(O)O

[XYZ] 41 P1 H18 C12 O10 O 5.414 2.008 1.563 C 5.781 1.192 0.710 O 6.907 0.942 0.370 C 4.621 0.382 -0.127 C 3.277 0.945 0.313 C 2.055 1.147 -0.723 C 0.638 0.996 -0.055 P 0.165 -0.649 0.629 O 1.310 -1.366 1.150 O -0.688 0.091 1.931 C -1.077 -1.642 -0.147 C -2.328 -1.461 0.656 C -3.443 -0.469 0.015 C -2.995 0.995 0.075 C -4.024 1.797 -0.788 O -5.112 1.335 -1.121 O -3.528 2.980 -1.229 C -3.195 -2.810 0.647 O -2.857 -3.854 0.180 O -4.262 -2.930 1.457 C 2.073 0.035 -1.754 O 1.312 -0.900 -1.552 O 2.808 0.013 -2.894 H 4.794 0.612 -1.179 H 4.546 -0.699 -0.011 H 3.201 1.720 1.104 H 2.920 0.111 0.979 H 2.137 2.149 -1.130 H 0.298 1.783 0.660 H -0.067 1.003 -0.872 H -0.241 0.156 2.816 H -1.177 -1.305 -1.142 H -0.780 -2.682 -0.035 H -2.164 -1.193 1.683 H -4.353 -0.609 0.527 H -3.694 -0.694 -1.060 H -1.940 1.180 -0.160 H -2.951 1.385 1.067 H -2.722 3.300 -0.735 H -4.802 -3.686 1.358 H 2.618 -0.718 -3.494[\XYZ]

[V2000] ChemNLP 3D 41 40 0 0 0 0 0 0 0 0999 V2000 5.4137 2.0085 1.5629 O 0 0 0 0 0 1 0 0 0 0 0 0 5.7810 1.1919 0.7102 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9069 0.9418 0.3696 O 0 0 0 0 0 1 0 0 0 0 0 0 4.6210 0.3825 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 0.9452 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0552 1.1469 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6381 0.9960 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1650 -0.6493 0.6292 P 0 0 0 0 0 4 0 0 0 0 0 0 1.3098 -1.3660 1.1499 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.6882 0.0911 1.9314 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0766 -1.6424 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3282 -1.4613 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4431 -0.4694 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9951 0.9954 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0241 1.7965 -0.7884 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1122 1.3346 -1.1213 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.5275 2.9804 -1.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1948 -2.8103 0.6466 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8574 -3.8536 0.1805 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.2620 -2.9297 1.4567 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0730 0.0351 -1.7541 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3120 -0.8997 -1.5522 O 0 0 0 0 0 1 0 0 0 0 0 0 2.8078 0.0131 -2.8937 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7938 0.6117 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5464 -0.6986 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2006 1.7197 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9205 0.1111 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 2.1490 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 1.7829 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0672 1.0033 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 0.1563 2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 -1.3051 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 -2.6823 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 -1.1931 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3533 -0.6090 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6941 -0.6939 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9399 1.1801 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 1.3849 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 3.2997 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8024 -3.6865 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6178 -0.7183 -3.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 5 26 1 0 5 27 1 0 6 7 1 0 6 21 1 0 6 28 1 0 7 8 1 0 7 29 1 0 7 30 1 0 8 9 1 0 8 10 1 0 8 11 1 0 10 31 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 18 1 0 12 34 1 0 13 14 1 0 13 35 1 0 13 36 1 0 14 15 1 0 14 37 1 0 14 38 1 0 15 16 1 0 15 17 1 0 17 39 1 0 18 19 1 0 18 20 1 0 20 40 1 0 21 22 1 0 21 23 1 0 23 41 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 40 0 0 0 M V30 BEGIN ATOM M V30 1 O 5.413699 2.008495 1.562923 0 VAL=1 M V30 2 C 5.781046 1.191933 0.710162 0 VAL=3 M V30 3 O 6.906925 0.941757 0.369562 0 VAL=1 M V30 4 C 4.620960 0.382483 -0.126758 0 M V30 5 C 3.277390 0.945187 0.313224 0 M V30 6 C 2.055244 1.146865 -0.722992 0 M V30 7 C 0.638082 0.995966 -0.054659 0 M V30 8 P 0.165044 -0.649296 0.629213 0 VAL=4 M V30 9 O 1.309838 -1.365958 1.149939 0 VAL=1 M V30 10 O -0.688197 0.091069 1.931421 0 M V30 11 C -1.076616 -1.642431 -0.146771 0 M V30 12 C -2.328229 -1.461291 0.656292 0 M V30 13 C -3.443148 -0.469447 0.014673 0 M V30 14 C -2.995116 0.995400 0.075376 0 M V30 15 C -4.024120 1.796529 -0.788438 0 VAL=3 M V30 16 O -5.112188 1.334632 -1.121302 0 VAL=1 M V30 17 O -3.527503 2.980360 -1.228976 0 M V30 18 C -3.194836 -2.810334 0.646570 0 VAL=3 M V30 19 O -2.857358 -3.853643 0.180485 0 VAL=1 M V30 20 O -4.261955 -2.929724 1.456725 0 M V30 21 C 2.072985 0.035148 -1.754065 0 VAL=3 M V30 22 O 1.312039 -0.899689 -1.552171 0 VAL=1 M V30 23 O 2.807770 0.013062 -2.893729 0 M V30 24 H 4.793755 0.611728 -1.179026 0 M V30 25 H 4.546371 -0.698554 -0.011180 0 M V30 26 H 3.200586 1.719664 1.104351 0 M V30 27 H 2.920454 0.111075 0.979204 0 M V30 28 H 2.137472 2.148990 -1.129672 0 M V30 29 H 0.298109 1.782915 0.659611 0 M V30 30 H -0.067237 1.003285 -0.871749 0 M V30 31 H -0.240601 0.156310 2.815916 0 M V30 32 H -1.177263 -1.305090 -1.141572 0 M V30 33 H -0.780101 -2.682282 -0.035387 0 M V30 34 H -2.164383 -1.193096 1.682540 0 M V30 35 H -4.353271 -0.609037 0.527304 0 M V30 36 H -3.694072 -0.693908 -1.060168 0 M V30 37 H -1.939887 1.180088 -0.159922 0 M V30 38 H -2.950757 1.384893 1.066770 0 M V30 39 H -2.721828 3.299665 -0.734940 0 M V30 40 H -4.802397 -3.686482 1.358405 0 M V30 41 H 2.617755 -0.718326 -3.493744 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 24 M V30 6 1 4 25 M V30 7 1 5 6 M V30 8 1 5 26 M V30 9 1 5 27 M V30 10 1 6 7 M V30 11 1 6 21 M V30 12 1 6 28 M V30 13 1 7 8 M V30 14 1 7 29 M V30 15 1 7 30 M V30 16 1 8 9 M V30 17 1 8 10 M V30 18 1 8 11 M V30 19 1 10 31 M V30 20 1 11 12 M V30 21 1 11 32 M V30 22 1 11 33 M V30 23 1 12 13 M V30 24 1 12 18 M V30 25 1 12 34 M V30 26 1 13 14 M V30 27 1 13 35 M V30 28 1 13 36 M V30 29 1 14 15 M V30 30 1 14 37 M V30 31 1 14 38 M V30 32 1 15 16 M V30 33 1 15 17 M V30 34 1 17 39 M V30 35 1 18 19 M V30 36 1 18 20 M V30 37 1 20 40 M V30 38 1 21 22 M V30 39 1 21 23 M V30 40 1 23 41 M V30 END BOND M V30 END CTAB M END [\V3000]

6aa6aabfa83b2e497aae31de552a6a3eb45af48ee9c20a99fc81e0f4202c5502

[H].[H]OC(O)C([H])(C([H])[H])C([H])C([H])([H])C(O)O.[H]OC(O)C([H])([H])C([H])([H])C([H])(C([H])[H])C(O)O[H].[H]OPO

[XYZ] 41 P1 H18 C12 O10 O 5.724 2.400 1.207 C 5.837 1.936 0.061 O 6.594 2.282 -0.851 C 4.863 0.700 -0.272 C 3.462 0.642 0.429 C 2.328 0.539 -0.581 C 0.960 0.817 0.084 P 0.054 -0.612 1.022 O 0.851 -1.601 1.807 O -0.918 0.106 2.099 C -1.254 -1.436 -0.172 C -2.645 -1.549 0.420 C -3.620 -0.381 -0.015 C -3.254 1.022 0.317 C -3.790 1.980 -0.672 O -4.529 1.617 -1.526 O -3.627 3.283 -0.369 C -3.367 -2.770 -0.001 O -2.993 -3.511 -0.869 O -4.389 -3.137 0.888 C 2.239 -0.864 -1.138 O 1.499 -1.734 -0.764 O 2.980 -0.942 -2.307 H 4.754 0.625 -1.399 H 5.463 -0.175 -0.033 H 3.248 1.605 1.135 H 3.452 -0.306 1.031 H 2.392 1.123 -1.473 H 1.091 1.664 0.752 H 0.416 1.005 -0.796 H -0.777 -0.263 3.021 H -1.254 -1.150 -1.206 H -0.935 -2.466 -0.365 H -2.651 -1.585 1.537 H -4.634 -0.545 0.349 H -3.581 -0.507 -1.095 H -2.219 1.010 0.561 H -3.776 1.336 1.216 H -2.797 3.563 0.034 H -4.826 -3.922 0.564 H 2.992 -1.781 -2.677[\XYZ]

[V2000] ChemNLP 3D 41 37 0 0 0 0 0 0 0 0999 V2000 5.7236 2.4002 1.2075 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8370 1.9358 0.0614 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5937 2.2817 -0.8507 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8626 0.7003 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4619 0.6420 0.4295 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3282 0.5390 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9598 0.8174 0.0845 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0537 -0.6118 1.0221 P 0 0 0 0 0 2 0 0 0 0 0 0 0.8505 -1.6006 1.8072 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.9179 0.1056 2.0989 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 -1.4362 -0.1720 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6449 -1.5487 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6204 -0.3806 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2541 1.0222 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7898 1.9801 -0.6721 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5285 1.6165 -1.5265 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.6275 3.2832 -0.3685 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3667 -2.7695 -0.0014 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9926 -3.5112 -0.8685 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.3893 -3.1373 0.8876 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 -0.8638 -1.1379 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4986 -1.7344 -0.7638 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9802 -0.9418 -2.3073 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 0.6250 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4628 -0.1754 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2482 1.6048 1.1352 H 0 0 0 0 0 15 0 0 0 0 0 0 3.4520 -0.3063 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3915 1.1233 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 1.6641 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 1.0049 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7773 -0.2626 3.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 -1.1501 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 -2.4661 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6511 -1.5850 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6344 -0.5453 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5809 -0.5069 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 1.0096 0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7758 1.3355 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7973 3.5628 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8259 -3.9223 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -1.7815 -2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 5 27 1 0 6 7 1 0 6 21 1 0 6 28 1 0 7 29 1 0 7 30 1 0 8 9 1 0 8 10 1 0 10 31 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 18 1 0 12 34 1 0 13 14 1 0 13 35 1 0 13 36 1 0 14 15 1 0 14 37 1 0 14 38 1 0 15 16 1 0 15 17 1 0 17 39 1 0 18 19 1 0 18 20 1 0 20 40 1 0 21 22 1 0 21 23 1 0 23 41 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 37 0 0 0 M V30 BEGIN ATOM M V30 1 O 5.723579 2.400181 1.207483 0 VAL=1 M V30 2 C 5.837014 1.935757 0.061400 0 VAL=3 M V30 3 O 6.593662 2.281679 -0.850743 0 VAL=1 M V30 4 C 4.862589 0.700277 -0.271641 0 M V30 5 C 3.461853 0.641950 0.429495 0 VAL=3 M V30 6 C 2.328176 0.538984 -0.580632 0 M V30 7 C 0.959769 0.817375 0.084462 0 VAL=3 M V30 8 P 0.053736 -0.611757 1.022070 0 VAL=2 M V30 9 O 0.850513 -1.600643 1.807214 0 VAL=1 M V30 10 O -0.917938 0.105577 2.098946 0 M V30 11 C -1.253933 -1.436180 -0.172047 0 VAL=3 M V30 12 C -2.644883 -1.548710 0.420244 0 M V30 13 C -3.620433 -0.380607 -0.014810 0 M V30 14 C -3.254122 1.022218 0.316839 0 M V30 15 C -3.789828 1.980096 -0.672143 0 VAL=3 M V30 16 O -4.528523 1.616536 -1.526461 0 VAL=1 M V30 17 O -3.627495 3.283176 -0.368518 0 M V30 18 C -3.366688 -2.769525 -0.001375 0 VAL=3 M V30 19 O -2.992628 -3.511155 -0.868534 0 VAL=1 M V30 20 O -4.389330 -3.137271 0.887626 0 M V30 21 C 2.239305 -0.863779 -1.137927 0 VAL=3 M V30 22 O 1.498575 -1.734363 -0.763770 0 VAL=1 M V30 23 O 2.980233 -0.941837 -2.307280 0 M V30 24 H 4.753534 0.625028 -1.399219 0 M V30 25 H 5.462846 -0.175409 -0.032553 0 M V30 26 H 3.248204 1.604776 1.135210 0 VAL=-1 M V30 27 H 3.451957 -0.306311 1.031331 0 M V30 28 H 2.391543 1.123272 -1.472689 0 M V30 29 H 1.091406 1.664062 0.751743 0 M V30 30 H 0.415624 1.004858 -0.795799 0 M V30 31 H -0.777287 -0.262562 3.020703 0 M V30 32 H -1.253903 -1.150127 -1.205979 0 M V30 33 H -0.934566 -2.466149 -0.364797 0 M V30 34 H -2.651082 -1.585010 1.536655 0 M V30 35 H -4.634369 -0.545301 0.349191 0 M V30 36 H -3.580911 -0.506915 -1.094741 0 M V30 37 H -2.219002 1.009589 0.560657 0 M V30 38 H -3.775781 1.335507 1.216274 0 M V30 39 H -2.797308 3.562779 0.034179 0 M V30 40 H -4.825903 -3.922307 0.564147 0 M V30 41 H 2.992067 -1.781483 -2.676861 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 24 M V30 6 1 4 25 M V30 7 1 5 6 M V30 8 1 5 27 M V30 9 1 6 7 M V30 10 1 6 21 M V30 11 1 6 28 M V30 12 1 7 29 M V30 13 1 7 30 M V30 14 1 8 9 M V30 15 1 8 10 M V30 16 1 10 31 M V30 17 1 11 12 M V30 18 1 11 32 M V30 19 1 11 33 M V30 20 1 12 13 M V30 21 1 12 18 M V30 22 1 12 34 M V30 23 1 13 14 M V30 24 1 13 35 M V30 25 1 13 36 M V30 26 1 14 15 M V30 27 1 14 37 M V30 28 1 14 38 M V30 29 1 15 16 M V30 30 1 15 17 M V30 31 1 17 39 M V30 32 1 18 19 M V30 33 1 18 20 M V30 34 1 20 40 M V30 35 1 21 22 M V30 36 1 21 23 M V30 37 1 23 41 M V30 END BOND M V30 END CTAB M END [\V3000]

c31faf025e94b5d1621ea794841e80e93e4ce28b3bd1cb77fa39e4f4e8f7b51f

[H]OC(O)C([H])(C([H])[H])C([H])([H])C([H])([H])C(O)O.[H]OC(O)C([H])([H])C([H])([H])C([H])(C([H])[H])C(O)O[H].[H]OPO

[XYZ] 41 P1 H18 C12 O10 O 4.573 2.434 0.952 C 5.511 1.743 0.515 O 6.720 1.911 0.422 C 5.076 0.256 0.051 C 3.613 0.103 0.265 C 2.549 0.552 -0.777 C 1.376 0.921 0.002 P 0.315 -0.493 0.735 O 0.978 -1.513 1.537 O -0.629 0.356 1.878 C -1.192 -1.357 -0.126 C -2.486 -1.411 0.684 C -3.349 -0.188 0.999 C -3.027 1.033 0.298 C -4.096 1.630 -0.660 O -5.236 1.311 -0.606 O -3.618 2.714 -1.222 C -3.365 -2.515 0.131 O -3.079 -3.132 -0.872 O -4.348 -3.018 0.876 C 2.195 -0.642 -1.640 O 1.164 -1.357 -1.519 O 3.075 -0.780 -2.618 H 5.278 0.183 -1.038 H 5.685 -0.443 0.591 H 3.380 0.753 1.125 H 3.248 -0.844 0.649 H 2.989 1.406 -1.277 H 1.601 1.686 0.724 H 0.618 1.468 -0.676 H -0.234 0.546 2.718 H -1.414 -1.107 -1.148 H -0.844 -2.381 -0.195 H -2.146 -1.889 1.620 H -3.347 -0.004 2.048 H -4.428 -0.373 0.817 H -2.146 0.934 -0.373 H -2.746 1.915 0.829 H -2.672 2.767 -1.155 H -4.649 -3.827 0.403 H 2.969 -1.650 -3.171[\XYZ]

[V2000] ChemNLP 3D 41 38 0 0 0 0 0 0 0 0999 V2000 4.5727 2.4336 0.9515 O 0 0 0 0 0 1 0 0 0 0 0 0 5.5109 1.7431 0.5146 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7197 1.9113 0.4218 O 0 0 0 0 0 1 0 0 0 0 0 0 5.0763 0.2558 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6127 0.1035 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 0.5518 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 0.9207 0.0020 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3152 -0.4934 0.7350 P 0 0 0 0 0 2 0 0 0 0 0 0 0.9777 -1.5134 1.5371 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.6294 0.3560 1.8781 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1919 -1.3573 -0.1264 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4855 -1.4114 0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3487 -0.1881 0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 1.0327 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0962 1.6296 -0.6596 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2364 1.3107 -0.6060 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.6179 2.7140 -1.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3653 -2.5153 0.1307 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0788 -3.1319 -0.8723 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.3483 -3.0179 0.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1946 -0.6424 -1.6401 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1639 -1.3573 -1.5185 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0746 -0.7800 -2.6182 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2778 0.1829 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6852 -0.4431 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 0.7534 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 -0.8440 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9891 1.4062 -1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 1.6858 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 1.4680 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2343 0.5463 2.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 -1.1074 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8437 -2.3806 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1464 -1.8894 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3473 -0.0035 2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4277 -0.3728 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1461 0.9339 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7458 1.9146 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 2.7668 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6489 -3.8272 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9694 -1.6498 -3.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 5 26 1 0 5 27 1 0 6 7 1 0 6 21 1 0 6 28 1 0 7 29 1 0 7 30 1 0 8 9 1 0 8 10 1 0 10 31 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 18 1 0 12 34 1 0 13 14 1 0 13 35 1 0 13 36 1 0 14 15 1 0 14 37 1 0 14 38 1 0 15 16 1 0 15 17 1 0 17 39 1 0 18 19 1 0 18 20 1 0 20 40 1 0 21 22 1 0 21 23 1 0 23 41 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 38 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.572738 2.433638 0.951520 0 VAL=1 M V30 2 C 5.510858 1.743087 0.514613 0 VAL=3 M V30 3 O 6.719705 1.911340 0.421790 0 VAL=1 M V30 4 C 5.076289 0.255765 0.051216 0 M V30 5 C 3.612667 0.103451 0.264694 0 M V30 6 C 2.548598 0.551771 -0.776889 0 M V30 7 C 1.376384 0.920674 0.001962 0 VAL=3 M V30 8 P 0.315197 -0.493428 0.735010 0 VAL=2 M V30 9 O 0.977735 -1.513446 1.537070 0 VAL=1 M V30 10 O -0.629383 0.355953 1.878069 0 M V30 11 C -1.191908 -1.357335 -0.126351 0 VAL=3 M V30 12 C -2.485518 -1.411423 0.683573 0 M V30 13 C -3.348701 -0.188059 0.999303 0 M V30 14 C -3.027222 1.032733 0.298197 0 M V30 15 C -4.096194 1.629626 -0.659591 0 VAL=3 M V30 16 O -5.236419 1.310740 -0.605980 0 VAL=1 M V30 17 O -3.617865 2.714032 -1.222328 0 M V30 18 C -3.365324 -2.515264 0.130651 0 VAL=3 M V30 19 O -3.078753 -3.131894 -0.872262 0 VAL=1 M V30 20 O -4.348260 -3.017928 0.876029 0 M V30 21 C 2.194599 -0.642423 -1.640053 0 VAL=3 M V30 22 O 1.163946 -1.357308 -1.518507 0 VAL=1 M V30 23 O 3.074642 -0.779969 -2.618198 0 M V30 24 H 5.277778 0.182854 -1.038281 0 M V30 25 H 5.685183 -0.443136 0.591232 0 M V30 26 H 3.379979 0.753401 1.124617 0 M V30 27 H 3.247528 -0.843978 0.649387 0 M V30 28 H 2.989075 1.406238 -1.277270 0 M V30 29 H 1.600839 1.685822 0.724254 0 M V30 30 H 0.618392 1.467993 -0.676000 0 M V30 31 H -0.234286 0.546265 2.717887 0 M V30 32 H -1.414455 -1.107387 -1.147640 0 M V30 33 H -0.843742 -2.380563 -0.194659 0 M V30 34 H -2.146400 -1.889398 1.620004 0 M V30 35 H -3.347275 -0.003550 2.047894 0 M V30 36 H -4.427659 -0.372754 0.816979 0 M V30 37 H -2.146143 0.933911 -0.373103 0 M V30 38 H -2.745791 1.914616 0.828573 0 M V30 39 H -2.672280 2.766814 -1.154509 0 M V30 40 H -4.648942 -3.827214 0.402629 0 M V30 41 H 2.969373 -1.649849 -3.171039 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 24 M V30 6 1 4 25 M V30 7 1 5 6 M V30 8 1 5 26 M V30 9 1 5 27 M V30 10 1 6 7 M V30 11 1 6 21 M V30 12 1 6 28 M V30 13 1 7 29 M V30 14 1 7 30 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 10 31 M V30 18 1 11 12 M V30 19 1 11 32 M V30 20 1 11 33 M V30 21 1 12 13 M V30 22 1 12 18 M V30 23 1 12 34 M V30 24 1 13 14 M V30 25 1 13 35 M V30 26 1 13 36 M V30 27 1 14 15 M V30 28 1 14 37 M V30 29 1 14 38 M V30 30 1 15 16 M V30 31 1 15 17 M V30 32 1 17 39 M V30 33 1 18 19 M V30 34 1 18 20 M V30 35 1 20 40 M V30 36 1 21 22 M V30 37 1 21 23 M V30 38 1 23 41 M V30 END BOND M V30 END CTAB M END [\V3000]

2a02ac74cbfa17ac41ed6b79275b46a12132ece8c48dd1b6c49b8b89fd02098b

[H]OC(O)C([H])(C([H])[H])C([H])([H])C([H])([H])C(O)O.[H]OC(O)C([H])([H])C([H])([H])C([H])(C(O)O[H])C([H])([H])P(O)O[H]

[XYZ] 41 P1 H18 C12 O10 O 5.367 2.254 1.393 C 5.884 1.502 0.519 O 7.071 1.191 0.280 C 4.831 0.841 -0.521 C 3.500 0.683 0.176 C 2.256 0.803 -0.772 C 0.932 0.999 -0.022 P 0.201 -0.567 0.685 O 1.098 -1.416 1.514 O -0.789 0.308 1.766 C -1.113 -1.437 -0.248 C -2.469 -1.477 0.460 C -3.520 -0.499 -0.158 C -3.161 1.009 -0.011 C -4.252 1.894 -0.564 O -5.353 1.458 -0.886 O -3.915 3.205 -0.686 C -3.115 -2.852 0.390 O -2.748 -3.793 -0.255 O -4.270 -2.903 1.135 C 2.137 -0.507 -1.469 O 1.248 -1.292 -1.179 O 3.007 -0.765 -2.430 H 4.783 1.605 -1.358 H 5.265 -0.100 -0.874 H 3.412 1.515 0.946 H 3.392 -0.293 0.707 H 2.487 1.604 -1.503 H 1.042 1.671 0.848 H 0.185 1.483 -0.669 H -0.477 0.299 2.692 H -1.205 -1.013 -1.240 H -0.728 -2.461 -0.311 H -2.384 -1.264 1.541 H -4.453 -0.705 0.336 H -3.631 -0.715 -1.218 H -2.209 1.300 -0.481 H -3.044 1.302 1.049 H -3.027 3.420 -0.335 H -4.670 -3.771 1.034 H 2.835 -1.684 -2.734[\XYZ]

[V2000] ChemNLP 3D 41 39 0 0 0 0 0 0 0 0999 V2000 5.3670 2.2541 1.3932 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8838 1.5018 0.5194 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0712 1.1912 0.2800 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8305 0.8410 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5005 0.6831 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2556 0.8027 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 0.9995 -0.0218 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2009 -0.5672 0.6854 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 -1.4156 1.5139 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7892 0.3079 1.7662 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1132 -1.4372 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 -1.4767 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5203 -0.4992 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1610 1.0085 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2520 1.8944 -0.5645 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3528 1.4579 -0.8862 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.9155 3.2049 -0.6861 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1146 -2.8523 0.3896 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7484 -3.7926 -0.2547 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.2696 -2.9034 1.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1367 -0.5066 -1.4686 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2481 -1.2918 -1.1795 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0074 -0.7651 -2.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 1.6048 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2652 -0.0998 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 1.5155 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3915 -0.2925 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 1.6041 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 1.6708 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 1.4826 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 0.2992 2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 -1.0127 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7277 -2.4607 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 -1.2644 1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4529 -0.7047 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6309 -0.7148 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2087 1.3001 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0439 1.3016 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0266 3.4197 -0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6699 -3.7709 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8352 -1.6842 -2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 5 26 1 0 5 27 1 0 6 7 1 0 6 21 1 0 6 28 1 0 7 29 1 0 7 30 1 0 8 9 1 0 8 10 1 0 8 11 1 0 10 31 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 18 1 0 12 34 1 0 13 14 1 0 13 35 1 0 13 36 1 0 14 15 1 0 14 37 1 0 14 38 1 0 15 16 1 0 15 17 1 0 17 39 1 0 18 19 1 0 18 20 1 0 20 40 1 0 21 22 1 0 21 23 1 0 23 41 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 39 0 0 0 M V30 BEGIN ATOM M V30 1 O 5.367043 2.254060 1.393203 0 VAL=1 M V30 2 C 5.883792 1.501845 0.519414 0 VAL=3 M V30 3 O 7.071171 1.191165 0.280029 0 VAL=1 M V30 4 C 4.830546 0.841024 -0.520997 0 M V30 5 C 3.500491 0.683135 0.175743 0 M V30 6 C 2.255568 0.802680 -0.771642 0 M V30 7 C 0.932018 0.999492 -0.021806 0 VAL=3 M V30 8 P 0.200923 -0.567153 0.685389 0 M V30 9 O 1.098278 -1.415624 1.513928 0 VAL=1 M V30 10 O -0.789205 0.307875 1.766163 0 M V30 11 C -1.113245 -1.437176 -0.247777 0 M V30 12 C -2.469341 -1.476716 0.459735 0 M V30 13 C -3.520294 -0.499192 -0.157752 0 M V30 14 C -3.161008 1.008543 -0.011253 0 M V30 15 C -4.252040 1.894408 -0.564460 0 VAL=3 M V30 16 O -5.352800 1.457892 -0.886153 0 VAL=1 M V30 17 O -3.915496 3.204950 -0.686147 0 M V30 18 C -3.114559 -2.852298 0.389607 0 VAL=3 M V30 19 O -2.748442 -3.792566 -0.254733 0 VAL=1 M V30 20 O -4.269579 -2.903351 1.135082 0 M V30 21 C 2.136740 -0.506614 -1.468622 0 VAL=3 M V30 22 O 1.248112 -1.291758 -1.179462 0 VAL=1 M V30 23 O 3.007446 -0.765104 -2.430472 0 M V30 24 H 4.782770 1.604848 -1.357977 0 M V30 25 H 5.265197 -0.099781 -0.874166 0 M V30 26 H 3.411809 1.515486 0.945672 0 M V30 27 H 3.391524 -0.292503 0.706726 0 M V30 28 H 2.486592 1.604062 -1.503285 0 M V30 29 H 1.042333 1.670789 0.848377 0 M V30 30 H 0.185254 1.482567 -0.668816 0 M V30 31 H -0.476600 0.299206 2.692312 0 M V30 32 H -1.205242 -1.012728 -1.240404 0 M V30 33 H -0.727702 -2.460665 -0.311430 0 M V30 34 H -2.383974 -1.264396 1.540519 0 M V30 35 H -4.452874 -0.704734 0.335952 0 M V30 36 H -3.630910 -0.714755 -1.218452 0 M V30 37 H -2.208680 1.300146 -0.481243 0 M V30 38 H -3.043851 1.301570 1.049479 0 M V30 39 H -3.026620 3.419676 -0.334535 0 M V30 40 H -4.669942 -3.770880 1.033622 0 M V30 41 H 2.835246 -1.684202 -2.734412 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 24 M V30 6 1 4 25 M V30 7 1 5 6 M V30 8 1 5 26 M V30 9 1 5 27 M V30 10 1 6 7 M V30 11 1 6 21 M V30 12 1 6 28 M V30 13 1 7 29 M V30 14 1 7 30 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 8 11 M V30 18 1 10 31 M V30 19 1 11 12 M V30 20 1 11 32 M V30 21 1 11 33 M V30 22 1 12 13 M V30 23 1 12 18 M V30 24 1 12 34 M V30 25 1 13 14 M V30 26 1 13 35 M V30 27 1 13 36 M V30 28 1 14 15 M V30 29 1 14 37 M V30 30 1 14 38 M V30 31 1 15 16 M V30 32 1 15 17 M V30 33 1 17 39 M V30 34 1 18 19 M V30 35 1 18 20 M V30 36 1 20 40 M V30 37 1 21 22 M V30 38 1 21 23 M V30 39 1 23 41 M V30 END BOND M V30 END CTAB M END [\V3000]

7dea396a8acea4e9dfdb79a8eeca29b7559df3d339ed3bcd4f76a509d9cb9890

[H]OC(O)C([H])(C([H])[H])C([H])([H])C([H])([H])C(O)O.[H]OC(O)C([H])([H])C([H])([H])C([H])(C([H])[H])C(O)O[H].[H]OPO

[XYZ] 41 P1 H18 C12 O10 O 5.572 2.453 1.106 C 5.989 1.549 0.377 O 7.132 1.133 0.143 C 4.829 0.784 -0.496 C 3.484 0.861 0.203 C 2.270 0.741 -0.768 C 0.931 0.992 -0.079 P 0.158 -0.498 0.729 O 0.915 -1.310 1.705 O -0.898 0.431 1.685 C -1.163 -1.356 -0.276 C -2.545 -1.465 0.398 C -3.576 -0.490 -0.177 C -3.215 0.986 0.076 C -4.301 1.899 -0.453 O -5.344 1.545 -0.906 O -3.986 3.210 -0.361 C -3.105 -2.877 0.199 O -2.646 -3.713 -0.539 O -4.219 -3.126 0.936 C 2.189 -0.652 -1.299 O 1.295 -1.435 -0.973 O 3.114 -1.049 -2.174 H 4.797 1.286 -1.468 H 5.171 -0.227 -0.669 H 3.396 1.835 0.724 H 3.378 0.073 0.965 H 2.435 1.417 -1.614 H 1.033 1.748 0.714 H 0.221 1.355 -0.829 H -0.736 0.342 2.631 H -1.232 -0.889 -1.255 H -0.803 -2.382 -0.431 H -2.478 -1.331 1.490 H -4.557 -0.674 0.262 H -3.689 -0.674 -1.242 H -2.269 1.233 -0.402 H -3.075 1.191 1.147 H -3.135 3.349 0.086 H -4.541 -4.021 0.745 H 2.959 -1.987 -2.404[\XYZ]

[V2000] ChemNLP 3D 41 38 0 0 0 0 0 0 0 0999 V2000 5.5719 2.4535 1.1063 O 0 0 0 0 0 1 0 0 0 0 0 0 5.9886 1.5491 0.3770 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1322 1.1326 0.1434 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8292 0.7843 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4843 0.8614 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2699 0.7411 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 0.9916 -0.0789 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1577 -0.4977 0.7289 P 0 0 0 0 0 2 0 0 0 0 0 0 0.9153 -1.3103 1.7054 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.8978 0.4308 1.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 -1.3557 -0.2761 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5445 -1.4654 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5757 -0.4900 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 0.9861 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3013 1.8994 -0.4525 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3443 1.5453 -0.9064 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.9857 3.2101 -0.3611 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 -2.8773 0.1989 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6459 -3.7133 -0.5390 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.2195 -3.1264 0.9355 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 -0.6518 -1.2993 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2951 -1.4355 -0.9733 O 0 0 0 0 0 1 0 0 0 0 0 0 3.1143 -1.0494 -2.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7968 1.2864 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 -0.2268 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 1.8352 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3785 0.0729 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4353 1.4174 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0329 1.7478 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2214 1.3547 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7363 0.3421 2.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 -0.8894 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 -2.3816 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4783 -1.3311 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5574 -0.6743 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6885 -0.6745 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2693 1.2330 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0746 1.1913 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1350 3.3492 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5408 -4.0214 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -1.9867 -2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 5 26 1 0 5 27 1 0 6 7 1 0 6 21 1 0 6 28 1 0 7 29 1 0 7 30 1 0 8 9 1 0 8 10 1 0 10 31 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 18 1 0 12 34 1 0 13 14 1 0 13 35 1 0 13 36 1 0 14 15 1 0 14 37 1 0 14 38 1 0 15 16 1 0 15 17 1 0 17 39 1 0 18 19 1 0 18 20 1 0 20 40 1 0 21 22 1 0 21 23 1 0 23 41 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 38 0 0 0 M V30 BEGIN ATOM M V30 1 O 5.571892 2.453471 1.106344 0 VAL=1 M V30 2 C 5.988590 1.549119 0.377045 0 VAL=3 M V30 3 O 7.132243 1.132644 0.143448 0 VAL=1 M V30 4 C 4.829234 0.784267 -0.496028 0 M V30 5 C 3.484348 0.861361 0.202574 0 M V30 6 C 2.269902 0.741051 -0.767901 0 M V30 7 C 0.931191 0.991597 -0.078949 0 VAL=3 M V30 8 P 0.157665 -0.497700 0.728929 0 VAL=2 M V30 9 O 0.915312 -1.310251 1.705370 0 VAL=1 M V30 10 O -0.897775 0.430835 1.685110 0 M V30 11 C -1.163379 -1.355711 -0.276077 0 VAL=3 M V30 12 C -2.544538 -1.465449 0.398193 0 M V30 13 C -3.575736 -0.489953 -0.176804 0 M V30 14 C -3.215228 0.986139 0.076116 0 M V30 15 C -4.301346 1.899356 -0.452505 0 VAL=3 M V30 16 O -5.344278 1.545274 -0.906392 0 VAL=1 M V30 17 O -3.985738 3.210123 -0.361097 0 M V30 18 C -3.105222 -2.877272 0.198919 0 VAL=3 M V30 19 O -2.645852 -3.713345 -0.539011 0 VAL=1 M V30 20 O -4.219451 -3.126389 0.935520 0 M V30 21 C 2.188956 -0.651817 -1.299271 0 VAL=3 M V30 22 O 1.295135 -1.435454 -0.973334 0 VAL=1 M V30 23 O 3.114291 -1.049396 -2.174035 0 M V30 24 H 4.796829 1.286389 -1.467858 0 M V30 25 H 5.170754 -0.226794 -0.668631 0 M V30 26 H 3.396369 1.835246 0.724402 0 M V30 27 H 3.378493 0.072912 0.965147 0 M V30 28 H 2.435264 1.417420 -1.613846 0 M V30 29 H 1.032859 1.747822 0.713979 0 M V30 30 H 0.221411 1.354730 -0.828510 0 M V30 31 H -0.736279 0.342083 2.630742 0 M V30 32 H -1.232230 -0.889405 -1.255079 0 M V30 33 H -0.802740 -2.381641 -0.431437 0 M V30 34 H -2.478262 -1.331122 1.490000 0 M V30 35 H -4.557355 -0.674285 0.261830 0 M V30 36 H -3.688545 -0.674460 -1.242281 0 M V30 37 H -2.269301 1.232973 -0.401514 0 M V30 38 H -3.074601 1.191308 1.147023 0 M V30 39 H -3.134991 3.349243 0.086019 0 M V30 40 H -4.540783 -4.021391 0.744700 0 M V30 41 H 2.958984 -1.986666 -2.404000 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 24 M V30 6 1 4 25 M V30 7 1 5 6 M V30 8 1 5 26 M V30 9 1 5 27 M V30 10 1 6 7 M V30 11 1 6 21 M V30 12 1 6 28 M V30 13 1 7 29 M V30 14 1 7 30 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 10 31 M V30 18 1 11 12 M V30 19 1 11 32 M V30 20 1 11 33 M V30 21 1 12 13 M V30 22 1 12 18 M V30 23 1 12 34 M V30 24 1 13 14 M V30 25 1 13 35 M V30 26 1 13 36 M V30 27 1 14 15 M V30 28 1 14 37 M V30 29 1 14 38 M V30 30 1 15 16 M V30 31 1 15 17 M V30 32 1 17 39 M V30 33 1 18 19 M V30 34 1 18 20 M V30 35 1 20 40 M V30 36 1 21 22 M V30 37 1 21 23 M V30 38 1 23 41 M V30 END BOND M V30 END CTAB M END [\V3000]

02647413cd4d582014458930467ec89e6076661bf02473822134a32da9edeaa7

[H].[H].[H]CC([H])(C(O)O[H])C([H])([H])C([H])C(O)O.[H]OC(O)C([H])([H])C([H])([H])C([H])(C([H])[H])C(O)O[H].[H]OPO

[XYZ] 41 P1 H18 C12 O10 O 5.758 2.619 0.646 C 6.074 1.483 0.155 O 7.188 0.959 0.106 C 4.897 0.582 -0.563 C 3.628 0.682 0.334 C 2.285 0.783 -0.484 C 1.141 1.017 0.519 P 0.090 -0.549 0.901 O 0.628 -1.620 1.915 O -0.932 0.484 1.834 C -1.185 -1.237 -0.293 C -2.626 -1.411 0.298 C -3.600 -0.465 -0.343 C -3.303 1.033 -0.157 C -4.434 1.946 -0.588 O -5.624 1.560 -0.771 O -4.154 3.250 -0.760 C -2.967 -2.866 0.048 O -2.732 -3.445 -1.090 O -3.641 -3.457 1.328 C 2.132 -0.516 -1.170 O 1.259 -1.305 -0.885 O 3.031 -0.851 -2.126 H 4.702 0.893 -1.690 H 5.184 -0.493 -0.481 H 3.638 1.614 0.972 H 3.639 -0.230 0.955 H 2.353 1.704 -1.175 H 1.570 1.463 1.463 H 0.387 1.877 0.098 H -0.889 0.562 2.825 H -1.301 -0.546 -1.226 H -0.716 -2.211 -0.599 H -2.584 -1.307 1.386 H -4.615 -0.775 0.049 H -3.675 -0.643 -1.468 H -2.331 1.277 -0.678 H -3.073 1.131 0.907 H -3.092 3.521 -0.831 H -3.782 -4.406 1.130 H 2.993 -1.819 -2.332[\XYZ]

[V2000] ChemNLP 3D 41 36 0 0 0 0 0 0 0 0999 V2000 5.7580 2.6193 0.6462 O 0 0 0 0 0 1 0 0 0 0 0 0 6.0740 1.4832 0.1553 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1875 0.9590 0.1057 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8970 0.5825 -0.5631 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6277 0.6823 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 0.7827 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1406 1.0169 0.5195 C 0 0 0 0 0 2 0 0 0 0 0 0 0.0897 -0.5494 0.9011 P 0 0 0 0 0 2 0 0 0 0 0 0 0.6278 -1.6198 1.9154 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.9321 0.4843 1.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1854 -1.2373 -0.2925 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6258 -1.4113 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 -0.4646 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3026 1.0331 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4342 1.9459 -0.5877 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.6243 1.5603 -0.7714 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.1540 3.2498 -0.7604 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9665 -2.8659 0.0481 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7325 -3.4451 -1.0900 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.6413 -3.4566 1.3279 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 -0.5157 -1.1703 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2587 -1.3050 -0.8852 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0315 -0.8508 -2.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7017 0.8927 -1.6895 H 0 0 0 0 0 15 0 0 0 0 0 0 5.1840 -0.4929 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6378 1.6144 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6386 -0.2302 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3529 1.7037 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5702 1.4633 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 1.8774 0.0979 H 0 0 0 0 0 15 0 0 0 0 0 0 -0.8891 0.5620 2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 -0.5457 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -2.2111 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5837 -1.3069 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6147 -0.7747 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 -0.6430 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 1.2772 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0731 1.1306 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0916 3.5208 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7818 -4.4063 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9934 -1.8186 -2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 26 1 0 5 27 1 0 6 7 1 0 6 21 1 0 6 28 1 0 7 29 1 0 8 9 1 0 8 10 1 0 10 31 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 18 1 0 12 34 1 0 13 14 1 0 13 35 1 0 13 36 1 0 14 15 1 0 14 37 1 0 14 38 1 0 15 16 1 0 15 17 1 0 17 39 1 0 18 19 1 0 18 20 1 0 20 40 1 0 21 22 1 0 21 23 1 0 23 41 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 36 0 0 0 M V30 BEGIN ATOM M V30 1 O 5.757986 2.619272 0.646156 0 VAL=1 M V30 2 C 6.073954 1.483174 0.155279 0 VAL=3 M V30 3 O 7.187516 0.959005 0.105679 0 VAL=1 M V30 4 C 4.897047 0.582485 -0.563122 0 VAL=3 M V30 5 C 3.627714 0.682253 0.333724 0 M V30 6 C 2.284924 0.782678 -0.483516 0 M V30 7 C 1.140642 1.016886 0.519454 0 VAL=2 M V30 8 P 0.089722 -0.549383 0.901088 0 VAL=2 M V30 9 O 0.627791 -1.619788 1.915440 0 VAL=1 M V30 10 O -0.932062 0.484318 1.833540 0 M V30 11 C -1.185372 -1.237333 -0.292541 0 VAL=3 M V30 12 C -2.625826 -1.411261 0.297944 0 M V30 13 C -3.599965 -0.464624 -0.342609 0 M V30 14 C -3.302608 1.033090 -0.157237 0 M V30 15 C -4.434208 1.945877 -0.587652 0 VAL=3 M V30 16 O -5.624282 1.560335 -0.771425 0 VAL=1 M V30 17 O -4.154004 3.249808 -0.760369 0 M V30 18 C -2.966523 -2.865948 0.048075 0 VAL=3 M V30 19 O -2.732473 -3.445148 -1.090037 0 VAL=1 M V30 20 O -3.641347 -3.456587 1.327931 0 M V30 21 C 2.132039 -0.515732 -1.170296 0 VAL=3 M V30 22 O 1.258711 -1.304997 -0.885185 0 VAL=1 M V30 23 O 3.031469 -0.850839 -2.126227 0 M V30 24 H 4.701660 0.892735 -1.689502 0 VAL=-1 M V30 25 H 5.184027 -0.492946 -0.480814 0 M V30 26 H 3.637835 1.614359 0.972328 0 M V30 27 H 3.638627 -0.230204 0.955225 0 M V30 28 H 2.352853 1.703662 -1.174875 0 M V30 29 H 1.570229 1.463319 1.462676 0 M V30 30 H 0.387369 1.877416 0.097863 0 VAL=-1 M V30 31 H -0.889095 0.562048 2.825366 0 M V30 32 H -1.301329 -0.545666 -1.225920 0 M V30 33 H -0.716222 -2.211088 -0.599365 0 M V30 34 H -2.583723 -1.306901 1.386280 0 M V30 35 H -4.614702 -0.774699 0.049367 0 M V30 36 H -3.675469 -0.643018 -1.467726 0 M V30 37 H -2.330519 1.277222 -0.677760 0 M V30 38 H -3.073103 1.130585 0.906912 0 M V30 39 H -3.091595 3.520825 -0.831137 0 M V30 40 H -3.781769 -4.406282 1.130060 0 M V30 41 H 2.993412 -1.818640 -2.331857 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 25 M V30 6 1 5 6 M V30 7 1 5 26 M V30 8 1 5 27 M V30 9 1 6 7 M V30 10 1 6 21 M V30 11 1 6 28 M V30 12 1 7 29 M V30 13 1 8 9 M V30 14 1 8 10 M V30 15 1 10 31 M V30 16 1 11 12 M V30 17 1 11 32 M V30 18 1 11 33 M V30 19 1 12 13 M V30 20 1 12 18 M V30 21 1 12 34 M V30 22 1 13 14 M V30 23 1 13 35 M V30 24 1 13 36 M V30 25 1 14 15 M V30 26 1 14 37 M V30 27 1 14 38 M V30 28 1 15 16 M V30 29 1 15 17 M V30 30 1 17 39 M V30 31 1 18 19 M V30 32 1 18 20 M V30 33 1 20 40 M V30 34 1 21 22 M V30 35 1 21 23 M V30 36 1 23 41 M V30 END BOND M V30 END CTAB M END [\V3000]

61596caca6598ccc0bef1fa69c86a5a2156a08c9c6b95eef2cc35b7785eeb331

[H].[H].[H].[H].[H]C(CC([H])C([H])([H])[H])OC(O)C1C([H])C([H])C(NC(O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])O)C([H])C1[H]

[XYZ] 45 H22 C17 N2 O4 C 7.830 0.981 -0.986 C 7.251 0.117 0.291 C 5.703 0.196 0.110 C 4.957 -0.636 1.240 O 3.613 -0.851 0.838 C 2.765 0.307 0.727 O 3.119 1.462 1.070 C 1.513 -0.063 0.226 C 1.124 -1.395 0.101 C -0.130 -1.713 -0.256 C -1.125 -0.662 -0.515 N -2.389 -1.080 -0.685 C -3.339 -0.179 -1.167 O -3.078 0.778 -1.970 N -4.592 -0.711 -0.993 C -5.662 0.128 -1.472 C -5.998 1.291 -0.520 C -6.292 0.820 0.922 C -5.182 -0.046 1.419 C -5.023 -1.383 0.453 O -6.095 -2.087 0.314 C -0.649 0.700 -0.556 C 0.607 0.975 -0.134 H 7.250 1.946 -1.153 H 8.914 1.174 -0.887 H 7.846 0.352 -1.944 H 7.662 -1.044 0.261 H 7.567 0.584 1.329 H 5.398 -0.293 -0.991 H 5.142 1.288 0.066 H 5.344 -1.700 1.428 H 4.892 -0.015 2.261 H 1.807 -2.196 0.243 H -0.416 -2.774 -0.239 H -6.552 -0.504 -1.630 H -5.385 0.466 -2.552 H -6.850 1.905 -0.993 H -5.157 2.024 -0.549 H -6.342 1.769 1.521 H -7.247 0.306 0.978 H -4.167 0.388 1.467 H -5.394 -0.409 2.460 H -4.043 -1.923 0.806 H -1.393 1.463 -0.702 H 0.959 1.987 -0.056[\XYZ]

[V2000] ChemNLP 3D 45 42 0 0 0 0 0 0 0 0999 V2000 7.8298 0.9808 -0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2507 0.1167 0.2910 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7028 0.1961 0.1102 C 0 0 0 0 0 2 0 0 0 0 0 0 4.9575 -0.6362 1.2402 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6132 -0.8508 0.8384 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7654 0.3066 0.7274 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1191 1.4619 1.0698 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5132 -0.0630 0.2261 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1244 -1.3946 0.1013 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1295 -1.7126 -0.2561 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1245 -0.6615 -0.5147 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3887 -1.0799 -0.6853 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.3392 -0.1795 -1.1666 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0783 0.7781 -1.9701 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.5921 -0.7109 -0.9928 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6618 0.1283 -1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9981 1.2910 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2921 0.8196 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1816 -0.0461 1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0231 -1.3829 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0948 -2.0871 0.3137 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.6493 0.6999 -0.5561 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6067 0.9746 -0.1339 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2499 1.9460 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9142 1.1737 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8456 0.3519 -1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6622 -1.0436 0.2612 H 0 0 0 0 0 15 0 0 0 0 0 0 7.5668 0.5838 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3981 -0.2931 -0.9908 H 0 0 0 0 0 15 0 0 0 0 0 0 5.1420 1.2883 0.0657 H 0 0 0 0 0 15 0 0 0 0 0 0 5.3437 -1.7002 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 -0.0148 2.2606 H 0 0 0 0 0 15 0 0 0 0 0 0 1.8068 -2.1958 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 -2.7737 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5515 -0.5042 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3850 0.4664 -2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8499 1.9055 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1570 2.0241 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3420 1.7693 1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2471 0.3065 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1666 0.3880 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3937 -0.4089 2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0427 -1.9234 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 1.4631 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 1.9867 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 28 1 0 3 4 1 0 4 5 1 0 4 31 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 34 1 0 11 12 1 0 11 22 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 16 35 1 0 16 36 1 0 17 18 1 0 17 37 1 0 17 38 1 0 18 19 1 0 18 39 1 0 18 40 1 0 19 20 1 0 19 41 1 0 19 42 1 0 20 21 1 0 20 43 1 0 22 23 1 0 22 44 1 0 23 45 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 45 42 0 0 0 M V30 BEGIN ATOM M V30 1 C 7.829758 0.980833 -0.985661 0 M V30 2 C 7.250672 0.116728 0.291008 0 VAL=3 M V30 3 C 5.702774 0.196138 0.110242 0 VAL=2 M V30 4 C 4.957451 -0.636235 1.240204 0 VAL=3 M V30 5 O 3.613187 -0.850823 0.838442 0 M V30 6 C 2.765356 0.306635 0.727359 0 VAL=3 M V30 7 O 3.119109 1.461897 1.069752 0 VAL=1 M V30 8 C 1.513224 -0.063003 0.226074 0 VAL=3 M V30 9 C 1.124362 -1.394564 0.101312 0 VAL=3 M V30 10 C -0.129534 -1.712599 -0.256079 0 VAL=3 M V30 11 C -1.124508 -0.661550 -0.514702 0 VAL=3 M V30 12 N -2.388681 -1.079882 -0.685302 0 VAL=2 M V30 13 C -3.339218 -0.179479 -1.166601 0 VAL=3 M V30 14 O -3.078297 0.778094 -1.970065 0 VAL=1 M V30 15 N -4.592092 -0.710866 -0.992843 0 M V30 16 C -5.661763 0.128347 -1.472212 0 M V30 17 C -5.998121 1.290951 -0.520043 0 M V30 18 C -6.292064 0.819607 0.921622 0 M V30 19 C -5.181586 -0.046126 1.419182 0 M V30 20 C -5.023105 -1.382897 0.452736 0 M V30 21 O -6.094849 -2.087074 0.313662 0 VAL=1 M V30 22 C -0.649280 0.699892 -0.556146 0 VAL=3 M V30 23 C 0.606674 0.974559 -0.133893 0 VAL=3 M V30 24 H 7.249907 1.945979 -1.152664 0 M V30 25 H 8.914184 1.173670 -0.886593 0 M V30 26 H 7.845612 0.351904 -1.944305 0 M V30 27 H 7.662202 -1.043647 0.261241 0 VAL=-1 M V30 28 H 7.566793 0.583820 1.329258 0 M V30 29 H 5.398085 -0.293061 -0.990756 0 VAL=-1 M V30 30 H 5.141979 1.288339 0.065669 0 VAL=-1 M V30 31 H 5.343679 -1.700237 1.427977 0 M V30 32 H 4.891520 -0.014782 2.260630 0 VAL=-1 M V30 33 H 1.806751 -2.195773 0.243161 0 M V30 34 H -0.415679 -2.773664 -0.238866 0 M V30 35 H -6.551517 -0.504169 -1.630265 0 M V30 36 H -5.385006 0.466430 -2.551655 0 M V30 37 H -6.849891 1.905455 -0.993003 0 M V30 38 H -5.156967 2.024115 -0.548940 0 M V30 39 H -6.342008 1.769279 1.521219 0 M V30 40 H -7.247094 0.306497 0.977531 0 M V30 41 H -4.166609 0.387978 1.467102 0 M V30 42 H -5.393663 -0.408910 2.460481 0 M V30 43 H -4.042702 -1.923403 0.806183 0 M V30 44 H -1.392521 1.463141 -0.702075 0 M V30 45 H 0.959454 1.986730 -0.056483 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 24 M V30 3 1 1 25 M V30 4 1 1 26 M V30 5 1 2 3 M V30 6 1 2 28 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 31 M V30 10 1 5 6 M V30 11 1 6 7 M V30 12 1 6 8 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 9 33 M V30 17 1 10 11 M V30 18 1 10 34 M V30 19 1 11 12 M V30 20 1 11 22 M V30 21 1 12 13 M V30 22 1 13 14 M V30 23 1 13 15 M V30 24 1 15 16 M V30 25 1 15 20 M V30 26 1 16 17 M V30 27 1 16 35 M V30 28 1 16 36 M V30 29 1 17 18 M V30 30 1 17 37 M V30 31 1 17 38 M V30 32 1 18 19 M V30 33 1 18 39 M V30 34 1 18 40 M V30 35 1 19 20 M V30 36 1 19 41 M V30 37 1 19 42 M V30 38 1 20 21 M V30 39 1 20 43 M V30 40 1 22 23 M V30 41 1 22 44 M V30 42 1 23 45 M V30 END BOND M V30 END CTAB M END [\V3000]

0dcbd2c593cc88fc653663db14fec2e63cb58be4e0e2bf028fe3ce21753acf28

[H].[H]C1CC(C(O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])C([H])C1NC(O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])O

[XYZ] 45 H22 C17 N2 O4 C 8.313 0.831 -0.620 C 7.301 0.293 0.433 C 5.832 0.153 -0.043 C 4.946 -0.365 1.179 O 3.677 -0.715 0.728 C 2.735 0.340 0.592 O 3.066 1.519 0.721 C 1.452 -0.107 0.193 C 1.079 -1.513 -0.058 C -0.209 -1.823 -0.367 C -1.297 -0.812 -0.480 N -2.519 -1.210 -0.758 C -3.422 -0.241 -1.182 O -3.146 0.790 -1.839 N -4.691 -0.677 -1.029 C -5.720 0.199 -1.468 C -5.858 1.419 -0.546 C -5.972 0.929 0.987 C -4.934 -0.171 1.322 C -5.093 -1.407 0.353 O -6.232 -2.015 0.371 C -0.909 0.572 -0.223 C 0.393 0.874 0.134 H 8.079 1.866 -0.962 H 9.335 0.853 -0.174 H 8.418 0.117 -1.534 H 7.656 -0.738 0.681 H 7.275 0.909 1.405 H 5.743 -0.556 -0.847 H 5.465 1.176 -0.328 H 5.429 -1.340 1.543 H 5.001 0.385 2.026 H 1.863 -2.305 0.053 H -0.440 -2.906 -0.505 H -6.610 -0.455 -1.432 H -5.594 0.433 -2.542 H -6.797 1.922 -0.824 H -4.970 2.059 -0.703 H -5.881 1.778 1.671 H -6.941 0.424 1.134 H -3.928 0.288 1.267 H -5.072 -0.428 2.403 H -4.165 -1.993 0.442 H -1.684 1.415 -0.157 H 0.537 2.012 0.496[\XYZ]

[V2000] ChemNLP 3D 45 45 0 0 0 0 0 0 0 0999 V2000 8.3132 0.8313 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3008 0.2930 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8320 0.1532 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9460 -0.3654 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6771 -0.7150 0.7282 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7351 0.3397 0.5919 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0656 1.5187 0.7212 O 0 0 0 0 0 1 0 0 0 0 0 0 1.4521 -0.1071 0.1928 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0786 -1.5126 -0.0582 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2091 -1.8225 -0.3667 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2972 -0.8121 -0.4802 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5189 -1.2097 -0.7585 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.4217 -0.2414 -1.1819 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1461 0.7899 -1.8385 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.6913 -0.6771 -1.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7202 0.1994 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8584 1.4187 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9721 0.9293 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9336 -0.1714 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0931 -1.4072 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2322 -2.0151 0.3706 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.9086 0.5724 -0.2231 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3926 0.8735 0.1338 C 0 0 0 0 0 2 0 0 0 0 0 0 8.0786 1.8660 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3352 0.8534 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4177 0.1171 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6556 -0.7380 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 0.9088 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7428 -0.5556 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4654 1.1759 -0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4285 -1.3400 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 0.3849 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8632 -2.3049 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4402 -2.9056 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6101 -0.4546 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5939 0.4328 -2.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7974 1.9221 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 2.0595 -0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8811 1.7783 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9411 0.4236 1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 0.2885 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0724 -0.4285 2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1648 -1.9927 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 1.4150 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5373 2.0116 0.4962 H 0 0 0 0 0 15 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 27 1 0 2 28 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 34 1 0 11 12 1 0 11 22 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 20 1 0 16 17 1 0 16 35 1 0 16 36 1 0 17 18 1 0 17 37 1 0 17 38 1 0 18 19 1 0 18 39 1 0 18 40 1 0 19 20 1 0 19 41 1 0 19 42 1 0 20 21 1 0 20 43 1 0 22 23 1 0 22 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 45 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 8.313208 0.831306 -0.619615 0 M V30 2 C 7.300841 0.293000 0.432687 0 M V30 3 C 5.832048 0.153195 -0.042697 0 M V30 4 C 4.946019 -0.365396 1.178634 0 M V30 5 O 3.677128 -0.715044 0.728188 0 M V30 6 C 2.735079 0.339699 0.591872 0 VAL=3 M V30 7 O 3.065648 1.518747 0.721213 0 VAL=1 M V30 8 C 1.452113 -0.107138 0.192822 0 VAL=3 M V30 9 C 1.078561 -1.512597 -0.058174 0 VAL=3 M V30 10 C -0.209113 -1.822537 -0.366667 0 VAL=3 M V30 11 C -1.297243 -0.812052 -0.480218 0 VAL=3 M V30 12 N -2.518929 -1.209683 -0.758500 0 VAL=2 M V30 13 C -3.421734 -0.241397 -1.181898 0 VAL=3 M V30 14 O -3.146112 0.789943 -1.838506 0 VAL=1 M V30 15 N -4.691314 -0.677127 -1.029042 0 M V30 16 C -5.720217 0.199449 -1.468097 0 M V30 17 C -5.858366 1.418700 -0.546309 0 M V30 18 C -5.972134 0.929300 0.987137 0 M V30 19 C -4.933617 -0.171423 1.322123 0 M V30 20 C -5.093122 -1.407198 0.352994 0 M V30 21 O -6.232201 -2.015134 0.370562 0 VAL=1 M V30 22 C -0.908615 0.572387 -0.223150 0 VAL=3 M V30 23 C 0.392555 0.873501 0.133806 0 VAL=2 M V30 24 H 8.078626 1.866038 -0.961700 0 M V30 25 H 9.335240 0.853386 -0.174392 0 M V30 26 H 8.417740 0.117130 -1.533792 0 M V30 27 H 7.655626 -0.738029 0.681322 0 M V30 28 H 7.274813 0.908836 1.404703 0 M V30 29 H 5.742828 -0.555618 -0.847258 0 M V30 30 H 5.465391 1.175926 -0.328134 0 M V30 31 H 5.428549 -1.339959 1.542934 0 M V30 32 H 5.001408 0.384949 2.025700 0 M V30 33 H 1.863216 -2.304879 0.052903 0 M V30 34 H -0.440160 -2.905646 -0.504653 0 M V30 35 H -6.610101 -0.454551 -1.431554 0 M V30 36 H -5.593920 0.432776 -2.541935 0 M V30 37 H -6.797408 1.922136 -0.823782 0 M V30 38 H -4.969595 2.059453 -0.702863 0 M V30 39 H -5.881120 1.778339 1.671155 0 M V30 40 H -6.941117 0.423578 1.133937 0 M V30 41 H -3.928443 0.288456 1.267256 0 M V30 42 H -5.072366 -0.428451 2.402594 0 M V30 43 H -4.164755 -1.992704 0.441544 0 M V30 44 H -1.684085 1.415000 -0.157134 0 M V30 45 H 0.537251 2.011649 0.496167 0 VAL=-1 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 24 M V30 3 1 1 25 M V30 4 1 1 26 M V30 5 1 2 3 M V30 6 1 2 27 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 29 M V30 10 1 3 30 M V30 11 1 4 5 M V30 12 1 4 31 M V30 13 1 4 32 M V30 14 1 5 6 M V30 15 1 6 7 M V30 16 1 6 8 M V30 17 1 8 9 M V30 18 1 8 23 M V30 19 1 9 10 M V30 20 1 9 33 M V30 21 1 10 11 M V30 22 1 10 34 M V30 23 1 11 12 M V30 24 1 11 22 M V30 25 1 12 13 M V30 26 1 13 14 M V30 27 1 13 15 M V30 28 1 15 16 M V30 29 1 15 20 M V30 30 1 16 17 M V30 31 1 16 35 M V30 32 1 16 36 M V30 33 1 17 18 M V30 34 1 17 37 M V30 35 1 17 38 M V30 36 1 18 19 M V30 37 1 18 39 M V30 38 1 18 40 M V30 39 1 19 20 M V30 40 1 19 41 M V30 41 1 19 42 M V30 42 1 20 21 M V30 43 1 20 43 M V30 44 1 22 23 M V30 45 1 22 44 M V30 END BOND M V30 END CTAB M END [\V3000]

699d71f96d96dbeca92fcef292c22ae3b8475498a6684a1fb6d31cebb35a7e24

[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C2NC([H])NC(N([H])[H])C2N([H])C1[H]

[XYZ] 37 H18 C12 N5 O2 N -3.711 -0.821 2.821 C -3.471 -0.551 1.530 N -4.271 -1.103 0.617 C -4.084 -0.880 -0.680 N -3.134 -0.124 -1.227 C -2.332 0.430 -0.331 C -2.430 0.268 1.051 N -1.397 1.011 1.587 C -0.700 1.570 0.601 N -1.249 1.250 -0.570 C -0.771 1.584 -1.912 C 0.750 1.464 -2.004 C 1.259 0.070 -1.608 C 2.727 0.136 -1.172 C 3.259 -1.187 -0.608 C 2.468 -1.710 0.609 C 2.172 -0.594 1.590 O 1.090 -0.060 1.659 O 3.182 -0.204 2.362 H -4.497 -1.407 3.040 H -3.169 -0.424 3.565 H -4.777 -1.366 -1.359 H -1.071 0.993 2.542 H 0.182 2.170 0.749 H -1.275 0.891 -2.592 H -1.089 2.603 -2.149 H 1.042 1.695 -3.031 H 1.204 2.223 -1.358 H 0.652 -0.310 -0.782 H 1.144 -0.621 -2.448 H 2.841 0.917 -0.413 H 3.347 0.417 -2.028 H 4.301 -1.035 -0.312 H 3.241 -1.958 -1.383 H 3.050 -2.493 1.101 H 1.516 -2.136 0.288 H 4.001 -0.706 2.251[\XYZ]

[V2000] ChemNLP 3D 37 38 0 0 0 0 0 0 0 0999 V2000 -3.7111 -0.8211 2.8214 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 -0.5510 1.5302 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2706 -1.1030 0.6173 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.0837 -0.8802 -0.6804 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1339 -0.1243 -1.2266 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.3323 0.4303 -0.3307 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4301 0.2676 1.0508 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3971 1.0109 1.5866 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 1.5698 0.6008 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2492 1.2497 -0.5696 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7709 1.5835 -1.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7501 1.4644 -2.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 0.0704 -1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7272 0.1357 -1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 -1.1871 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 -1.7096 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 -0.5942 1.5902 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0903 -0.0602 1.6589 O 0 0 0 0 0 1 0 0 0 0 0 0 3.1817 -0.2039 2.3616 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4975 -1.4072 3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 -0.4245 3.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7766 -1.3658 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 0.9926 2.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1823 2.1697 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 0.8906 -2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0895 2.6034 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0418 1.6952 -3.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 2.2226 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6524 -0.3102 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 -0.6206 -2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 0.9172 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3475 0.4170 -2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3013 -1.0354 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 -1.9577 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 -2.4926 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 -2.1358 0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 -0.7061 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 22 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 33 1 0 15 34 1 0 16 17 1 0 16 35 1 0 16 36 1 0 17 18 1 0 17 19 1 0 19 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 38 0 0 0 M V30 BEGIN ATOM M V30 1 N -3.711066 -0.821127 2.821444 0 M V30 2 C -3.470953 -0.551032 1.530233 0 VAL=3 M V30 3 N -4.270611 -1.103025 0.617328 0 VAL=2 M V30 4 C -4.083704 -0.880188 -0.680392 0 VAL=3 M V30 5 N -3.133944 -0.124274 -1.226569 0 VAL=2 M V30 6 C -2.332328 0.430290 -0.330670 0 VAL=3 M V30 7 C -2.430132 0.267647 1.050753 0 VAL=3 M V30 8 N -1.397082 1.010899 1.586621 0 M V30 9 C -0.700410 1.569763 0.600787 0 VAL=3 M V30 10 N -1.249157 1.249677 -0.569576 0 M V30 11 C -0.770898 1.583513 -1.911962 0 M V30 12 C 0.750141 1.464377 -2.003605 0 M V30 13 C 1.258840 0.070387 -1.607814 0 M V30 14 C 2.727211 0.135652 -1.171581 0 M V30 15 C 3.258768 -1.187125 -0.607526 0 M V30 16 C 2.467987 -1.709606 0.609365 0 M V30 17 C 2.172337 -0.594188 1.590168 0 VAL=3 M V30 18 O 1.090313 -0.060172 1.658949 0 VAL=1 M V30 19 O 3.181658 -0.203865 2.361649 0 M V30 20 H -4.497464 -1.407168 3.040088 0 M V30 21 H -3.169121 -0.424465 3.565046 0 M V30 22 H -4.776586 -1.365830 -1.359496 0 M V30 23 H -1.070699 0.992564 2.542471 0 M V30 24 H 0.182255 2.169661 0.748530 0 M V30 25 H -1.274521 0.890563 -2.592452 0 M V30 26 H -1.089490 2.603423 -2.148632 0 M V30 27 H 1.041793 1.695248 -3.031325 0 M V30 28 H 1.203688 2.222648 -1.357654 0 M V30 29 H 0.652384 -0.310201 -0.781623 0 M V30 30 H 1.143985 -0.620618 -2.447795 0 M V30 31 H 2.840633 0.917180 -0.412654 0 M V30 32 H 3.347457 0.417033 -2.027668 0 M V30 33 H 4.301286 -1.035428 -0.312312 0 M V30 34 H 3.240599 -1.957739 -1.382930 0 M V30 35 H 3.049747 -2.492554 1.101255 0 M V30 36 H 1.515705 -2.135799 0.288067 0 M V30 37 H 4.001379 -0.706120 2.251483 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 6 7 M V30 11 1 6 10 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 9 24 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 11 25 M V30 20 1 11 26 M V30 21 1 12 13 M V30 22 1 12 27 M V30 23 1 12 28 M V30 24 1 13 14 M V30 25 1 13 29 M V30 26 1 13 30 M V30 27 1 14 15 M V30 28 1 14 31 M V30 29 1 14 32 M V30 30 1 15 16 M V30 31 1 15 33 M V30 32 1 15 34 M V30 33 1 16 17 M V30 34 1 16 35 M V30 35 1 16 36 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 19 37 M V30 END BOND M V30 END CTAB M END [\V3000]

e1dd08f9d266aaddf4fa73d1bc2fda437725292efbef598627f50ac1fcc0ca33

[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C2NC([H])NC(N([H])[H])C2N([H])C1[H]

[XYZ] 37 H18 C12 N5 O2 N -4.220 -0.521 2.738 C -3.841 -0.186 1.441 N -4.437 -0.959 0.533 C -3.879 -1.196 -0.630 N -2.713 -0.638 -0.939 C -2.335 0.357 -0.173 C -2.765 0.637 1.128 N -1.844 1.538 1.720 C -0.880 1.686 0.809 N -1.321 1.286 -0.397 C -0.726 1.602 -1.716 C 0.762 1.383 -1.806 C 1.371 -0.041 -1.565 C 2.871 0.219 -1.287 C 3.690 -0.957 -0.782 C 2.976 -1.809 0.382 C 2.321 -0.935 1.379 O 1.149 -0.961 1.696 O 3.172 0.010 1.853 H -5.088 -1.122 2.828 H -3.925 0.102 3.445 H -4.299 -1.984 -1.257 H -1.703 1.354 2.716 H -0.161 2.469 1.038 H -1.225 0.929 -2.427 H -0.962 2.644 -1.864 H 1.136 1.641 -2.831 H 1.220 2.158 -1.261 H 0.939 -0.467 -0.663 H 1.183 -0.734 -2.402 H 2.904 0.977 -0.463 H 3.363 0.682 -2.106 H 4.347 -0.395 -0.122 H 4.269 -1.457 -1.523 H 3.714 -2.468 0.844 H 2.221 -2.523 0.083 H 4.102 -0.242 1.887[\XYZ]

[V2000] ChemNLP 3D 37 38 0 0 0 0 0 0 0 0999 V2000 -4.2196 -0.5206 2.7376 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8410 -0.1856 1.4411 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4365 -0.9585 0.5331 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.8786 -1.1963 -0.6302 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7128 -0.6385 -0.9388 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.3350 0.3569 -0.1728 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7654 0.6370 1.1281 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8437 1.5380 1.7199 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 1.6858 0.8092 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3214 1.2863 -0.3973 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 1.6020 -1.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7618 1.3832 -1.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 -0.0414 -1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 0.2194 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 -0.9567 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9755 -1.8085 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3212 -0.9355 1.3794 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1489 -0.9606 1.6957 O 0 0 0 0 0 1 0 0 0 0 0 0 3.1724 0.0100 1.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0883 -1.1224 2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9246 0.1020 3.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2987 -1.9839 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 1.3543 2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 2.4686 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2251 0.9294 -2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 2.6438 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 1.6406 -2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2196 2.1576 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9394 -0.4675 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 -0.7344 -2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 0.9768 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3629 0.6815 -2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 -0.3949 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2692 -1.4572 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 -2.4678 0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 -2.5227 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1018 -0.2420 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 22 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 33 1 0 15 34 1 0 16 17 1 0 16 35 1 0 16 36 1 0 17 18 1 0 17 19 1 0 19 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 38 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.219621 -0.520639 2.737570 0 M V30 2 C -3.841029 -0.185562 1.441107 0 VAL=3 M V30 3 N -4.436512 -0.958502 0.533111 0 VAL=2 M V30 4 C -3.878597 -1.196293 -0.630158 0 VAL=3 M V30 5 N -2.712807 -0.638462 -0.938831 0 VAL=2 M V30 6 C -2.334987 0.356864 -0.172828 0 VAL=3 M V30 7 C -2.765444 0.636987 1.128130 0 VAL=3 M V30 8 N -1.843650 1.538041 1.719907 0 M V30 9 C -0.880467 1.685780 0.809226 0 VAL=3 M V30 10 N -1.321389 1.286309 -0.397256 0 M V30 11 C -0.725540 1.602022 -1.716141 0 M V30 12 C 0.761814 1.383197 -1.806240 0 M V30 13 C 1.371179 -0.041436 -1.564694 0 M V30 14 C 2.871315 0.219449 -1.287229 0 M V30 15 C 3.689949 -0.956669 -0.781749 0 M V30 16 C 2.975541 -1.808538 0.381529 0 M V30 17 C 2.321225 -0.935475 1.379389 0 VAL=3 M V30 18 O 1.148872 -0.960606 1.695679 0 VAL=1 M V30 19 O 3.172368 0.009953 1.852988 0 M V30 20 H -5.088330 -1.122382 2.827600 0 M V30 21 H -3.924650 0.102021 3.445065 0 M V30 22 H -4.298710 -1.983935 -1.256552 0 M V30 23 H -1.702938 1.354289 2.715874 0 M V30 24 H -0.161327 2.468635 1.038023 0 M V30 25 H -1.225075 0.929403 -2.426629 0 M V30 26 H -0.962464 2.643805 -1.864061 0 M V30 27 H 1.135678 1.640557 -2.830874 0 M V30 28 H 1.219626 2.157562 -1.261373 0 M V30 29 H 0.939375 -0.467485 -0.662711 0 M V30 30 H 1.183225 -0.734383 -2.401731 0 M V30 31 H 2.903823 0.976806 -0.462706 0 M V30 32 H 3.362923 0.681522 -2.105705 0 M V30 33 H 4.346995 -0.394935 -0.121945 0 M V30 34 H 4.269197 -1.457219 -1.523306 0 M V30 35 H 3.713839 -2.467782 0.843739 0 M V30 36 H 2.220751 -2.522746 0.082823 0 M V30 37 H 4.101796 -0.241989 1.886995 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 6 7 M V30 11 1 6 10 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 9 24 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 11 25 M V30 20 1 11 26 M V30 21 1 12 13 M V30 22 1 12 27 M V30 23 1 12 28 M V30 24 1 13 14 M V30 25 1 13 29 M V30 26 1 13 30 M V30 27 1 14 15 M V30 28 1 14 31 M V30 29 1 14 32 M V30 30 1 15 16 M V30 31 1 15 33 M V30 32 1 15 34 M V30 33 1 16 17 M V30 34 1 16 35 M V30 35 1 16 36 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 19 37 M V30 END BOND M V30 END CTAB M END [\V3000]

4669a1e9a4b2f60e5c282f0d8bc1e72f38513ec2bd79d9f9679a2307e4f53b7a

[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C2NC([H])NC(N([H])[H])C2N([H])C1[H]

[XYZ] 37 H18 C12 N5 O2 N -3.357 -1.690 2.364 C -3.379 -0.788 1.375 N -4.511 -0.761 0.618 C -4.609 -0.027 -0.407 N -3.553 0.707 -1.055 C -2.497 0.625 -0.380 C -2.403 0.090 0.914 N -1.169 0.379 1.468 C -0.474 1.052 0.534 N -1.155 1.199 -0.594 C -0.548 1.392 -1.893 C 0.976 1.247 -1.911 C 1.403 -0.110 -1.535 C 2.948 -0.319 -1.327 C 3.389 -1.374 -0.346 C 2.707 -1.560 1.024 C 2.051 -0.228 1.738 O 1.132 -0.339 2.514 O 2.421 1.006 1.359 H -4.194 -2.016 2.813 H -2.575 -1.642 2.982 H -5.544 0.257 -0.876 H -0.746 0.078 2.328 H 0.350 1.737 0.690 H -0.986 0.602 -2.540 H -0.847 2.334 -2.335 H 1.299 1.526 -2.865 H 1.473 2.011 -1.289 H 0.932 -0.402 -0.636 H 1.023 -0.826 -2.300 H 3.303 0.663 -0.922 H 3.622 -0.559 -2.198 H 4.484 -1.248 -0.320 H 3.156 -2.309 -0.830 H 3.349 -2.079 1.708 H 1.817 -2.139 0.779 H 3.379 1.078 1.229[\XYZ]

[V2000] ChemNLP 3D 37 38 0 0 0 0 0 0 0 0999 V2000 -3.3572 -1.6903 2.3637 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3794 -0.7877 1.3751 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5113 -0.7606 0.6177 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.6092 -0.0268 -0.4070 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5531 0.7070 -1.0549 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.4972 0.6249 -0.3798 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4033 0.0904 0.9136 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1686 0.3788 1.4682 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4743 1.0520 0.5337 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1551 1.1989 -0.5939 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 1.3917 -1.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 1.2472 -1.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 -0.1095 -1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9482 -0.3186 -1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3895 -1.3738 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 -1.5601 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0515 -0.2284 1.7377 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1316 -0.3391 2.5137 O 0 0 0 0 0 1 0 0 0 0 0 0 2.4212 1.0057 1.3594 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1938 -2.0160 2.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5751 -1.6423 2.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5436 0.2568 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 0.0784 2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 1.7368 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9862 0.6024 -2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 2.3342 -2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2988 1.5256 -2.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 2.0108 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9323 -0.4020 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 -0.8264 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3029 0.6629 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6220 -0.5594 -2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4844 -1.2476 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1562 -2.3094 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 -2.0787 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8173 -2.1394 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 1.0780 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 22 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 33 1 0 15 34 1 0 16 17 1 0 16 35 1 0 16 36 1 0 17 18 1 0 17 19 1 0 19 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 38 0 0 0 M V30 BEGIN ATOM M V30 1 N -3.357215 -1.690282 2.363726 0 M V30 2 C -3.379384 -0.787700 1.375056 0 VAL=3 M V30 3 N -4.511272 -0.760610 0.617669 0 VAL=2 M V30 4 C -4.609222 -0.026808 -0.406998 0 VAL=3 M V30 5 N -3.553067 0.706980 -1.054876 0 VAL=2 M V30 6 C -2.497168 0.624891 -0.379766 0 VAL=3 M V30 7 C -2.403313 0.090438 0.913598 0 VAL=3 M V30 8 N -1.168591 0.378825 1.468212 0 M V30 9 C -0.474316 1.051953 0.533691 0 VAL=3 M V30 10 N -1.155065 1.198913 -0.593938 0 M V30 11 C -0.548358 1.391745 -1.893229 0 M V30 12 C 0.976122 1.247244 -1.911139 0 M V30 13 C 1.402744 -0.109521 -1.534783 0 M V30 14 C 2.948209 -0.318627 -1.326591 0 M V30 15 C 3.389495 -1.373757 -0.345598 0 M V30 16 C 2.706552 -1.560113 1.024329 0 M V30 17 C 2.051472 -0.228447 1.737686 0 VAL=3 M V30 18 O 1.131578 -0.339079 2.513674 0 VAL=1 M V30 19 O 2.421189 1.005716 1.359351 0 M V30 20 H -4.193806 -2.016011 2.812559 0 M V30 21 H -2.575125 -1.642307 2.981638 0 M V30 22 H -5.543583 0.256802 -0.876290 0 M V30 23 H -0.746079 0.078369 2.327625 0 M V30 24 H 0.350176 1.736822 0.690057 0 M V30 25 H -0.986205 0.602442 -2.539892 0 M V30 26 H -0.846749 2.334248 -2.334579 0 M V30 27 H 1.298776 1.525613 -2.864710 0 M V30 28 H 1.472703 2.010836 -1.288982 0 M V30 29 H 0.932330 -0.402028 -0.635845 0 M V30 30 H 1.023435 -0.826399 -2.299990 0 M V30 31 H 3.302924 0.662896 -0.921647 0 M V30 32 H 3.622018 -0.559367 -2.198338 0 M V30 33 H 4.484412 -1.247604 -0.320433 0 M V30 34 H 3.156180 -2.309382 -0.830427 0 M V30 35 H 3.348550 -2.078721 1.708414 0 M V30 36 H 1.817292 -2.139450 0.778785 0 M V30 37 H 3.379093 1.078046 1.229199 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 6 7 M V30 11 1 6 10 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 9 24 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 11 25 M V30 20 1 11 26 M V30 21 1 12 13 M V30 22 1 12 27 M V30 23 1 12 28 M V30 24 1 13 14 M V30 25 1 13 29 M V30 26 1 13 30 M V30 27 1 14 15 M V30 28 1 14 31 M V30 29 1 14 32 M V30 30 1 15 16 M V30 31 1 15 33 M V30 32 1 15 34 M V30 33 1 16 17 M V30 34 1 16 35 M V30 35 1 16 36 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 19 37 M V30 END BOND M V30 END CTAB M END [\V3000]

be679a2e16bd1e27ee9bd5acd9f9b2d444986d01d44c43f474f41afdb171adfa

[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C2NC([H])NC(N([H])[H])C2N([H])C1[H]

[XYZ] 37 H18 C12 N5 O2 N -3.885 -0.860 2.668 C -3.385 -0.729 1.432 N -3.937 -1.438 0.459 C -3.627 -1.154 -0.824 N -2.836 -0.204 -1.259 C -2.105 0.401 -0.261 C -2.309 0.121 1.110 N -1.501 1.073 1.751 C -0.769 1.681 0.846 N -1.117 1.340 -0.385 C -0.617 2.089 -1.589 C 0.727 1.641 -2.166 C 0.839 0.063 -1.914 C 2.240 -0.386 -1.393 C 2.476 -1.666 -0.573 C 2.157 -1.696 0.851 C 2.272 -0.239 1.577 O 1.753 0.858 1.311 O 3.034 -0.388 2.677 H -4.309 -1.780 2.788 H -3.146 -0.644 3.338 H -4.113 -1.601 -1.710 H -1.277 1.072 2.747 H -0.035 2.476 1.076 H -1.408 1.838 -2.273 H -0.518 3.061 -1.213 H 0.645 1.922 -3.206 H 1.593 2.194 -1.796 H 0.092 -0.291 -1.207 H 0.669 -0.401 -2.869 H 2.728 0.406 -0.835 H 2.894 -0.498 -2.267 H 3.528 -1.732 -0.694 H 2.182 -2.633 -1.014 H 2.862 -2.395 1.251 H 1.142 -2.113 0.982 H 3.486 -1.237 2.731[\XYZ]

[V2000] ChemNLP 3D 37 38 0 0 0 0 0 0 0 0999 V2000 -3.8854 -0.8601 2.6678 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3846 -0.7288 1.4319 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9372 -1.4379 0.4585 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.6270 -1.1537 -0.8245 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8358 -0.2044 -1.2594 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.1048 0.4010 -0.2615 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3090 0.1206 1.1101 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5008 1.0731 1.7514 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 1.6809 0.8457 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1171 1.3396 -0.3849 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6175 2.0885 -1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 1.6410 -2.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8387 0.0627 -1.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 -0.3859 -1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4758 -1.6661 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 -1.6963 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 -0.2393 1.5765 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7526 0.8581 1.3106 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0345 -0.3876 2.6772 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 -1.7800 2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1461 -0.6435 3.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1133 -1.6010 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 1.0715 2.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0346 2.4763 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 1.8382 -2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5181 3.0609 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 1.9218 -3.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 2.1940 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 -0.2905 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 -0.4005 -2.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 0.4060 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8945 -0.4984 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5279 -1.7316 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1822 -2.6332 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8622 -2.3955 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 -2.1135 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4859 -1.2366 2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 22 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 33 1 0 15 34 1 0 16 17 1 0 16 35 1 0 16 36 1 0 17 18 1 0 17 19 1 0 19 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 38 0 0 0 M V30 BEGIN ATOM M V30 1 N -3.885399 -0.860128 2.667755 0 M V30 2 C -3.384580 -0.728809 1.431870 0 VAL=3 M V30 3 N -3.937162 -1.437890 0.458528 0 VAL=2 M V30 4 C -3.627029 -1.153655 -0.824490 0 VAL=3 M V30 5 N -2.835751 -0.204384 -1.259362 0 VAL=2 M V30 6 C -2.104819 0.401043 -0.261492 0 VAL=3 M V30 7 C -2.309005 0.120648 1.110102 0 VAL=3 M V30 8 N -1.500797 1.073116 1.751449 0 M V30 9 C -0.768955 1.680912 0.845706 0 VAL=3 M V30 10 N -1.117124 1.339553 -0.384935 0 M V30 11 C -0.617487 2.088544 -1.589165 0 M V30 12 C 0.727138 1.640983 -2.165804 0 M V30 13 C 0.838658 0.062715 -1.913558 0 M V30 14 C 2.239987 -0.385943 -1.393100 0 M V30 15 C 2.475797 -1.666079 -0.573256 0 M V30 16 C 2.156904 -1.696295 0.850868 0 M V30 17 C 2.272153 -0.239265 1.576550 0 VAL=3 M V30 18 O 1.752628 0.858110 1.310643 0 VAL=1 M V30 19 O 3.034474 -0.387622 2.677210 0 M V30 20 H -4.309214 -1.780016 2.788220 0 M V30 21 H -3.146131 -0.643521 3.337589 0 M V30 22 H -4.113317 -1.600979 -1.709619 0 M V30 23 H -1.276864 1.071541 2.746781 0 M V30 24 H -0.034560 2.476299 1.076214 0 M V30 25 H -1.408000 1.838198 -2.273199 0 M V30 26 H -0.518058 3.060936 -1.213362 0 M V30 27 H 0.644574 1.921822 -3.205873 0 M V30 28 H 1.593110 2.193992 -1.795948 0 M V30 29 H 0.091780 -0.290513 -1.207120 0 M V30 30 H 0.668987 -0.400512 -2.869174 0 M V30 31 H 2.727992 0.405968 -0.835254 0 M V30 32 H 2.894456 -0.498405 -2.266526 0 M V30 33 H 3.527868 -1.731550 -0.694037 0 M V30 34 H 2.182180 -2.633190 -1.013800 0 M V30 35 H 2.862189 -2.395453 1.251051 0 M V30 36 H 1.142342 -2.113477 0.981935 0 M V30 37 H 3.485851 -1.236647 2.730684 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 6 7 M V30 11 1 6 10 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 9 24 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 11 25 M V30 20 1 11 26 M V30 21 1 12 13 M V30 22 1 12 27 M V30 23 1 12 28 M V30 24 1 13 14 M V30 25 1 13 29 M V30 26 1 13 30 M V30 27 1 14 15 M V30 28 1 14 31 M V30 29 1 14 32 M V30 30 1 15 16 M V30 31 1 15 33 M V30 32 1 15 34 M V30 33 1 16 17 M V30 34 1 16 35 M V30 35 1 16 36 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 19 37 M V30 END BOND M V30 END CTAB M END [\V3000]

207b7f58ebce3c7a12c9d38dfbfe84eab11f50c90b7419507f08c8307949c5e9

[H].[H]NC1NC([H])NC2C1N([H])C([H])N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(O)O[H]

[XYZ] 37 H18 C12 N5 O2 N -3.695 -0.942 2.796 C -3.625 -0.530 1.512 N -4.583 -0.905 0.628 C -4.330 -0.711 -0.702 N -3.296 -0.091 -1.250 C -2.385 0.402 -0.356 C -2.485 0.225 1.012 N -1.334 0.822 1.547 C -0.634 1.339 0.566 N -1.260 1.160 -0.613 C -0.688 1.577 -1.877 C 0.843 1.429 -1.906 C 1.348 0.047 -1.529 C 2.783 0.200 -1.014 C 3.331 -1.176 -0.562 C 2.611 -1.718 0.680 C 2.255 -0.578 1.589 O 1.059 -0.301 1.836 O 3.394 0.192 1.998 H -4.845 -1.067 3.049 H -3.467 -0.134 3.533 H -5.212 -1.062 -1.323 H -0.943 0.783 2.501 H 0.343 1.784 0.708 H -1.160 1.000 -2.676 H -0.941 2.625 -2.006 H 1.175 1.728 -2.901 H 1.234 2.155 -1.198 H 0.719 -0.273 -0.731 H 1.267 -0.673 -2.322 H 2.887 0.876 -0.154 H 3.418 0.504 -1.831 H 4.391 -1.048 -0.323 H 3.184 -1.894 -1.340 H 3.275 -2.412 1.194 H 1.721 -2.265 0.426 H 4.260 -0.185 1.582[\XYZ]

[V2000] ChemNLP 3D 37 37 0 0 0 0 0 0 0 0999 V2000 -3.6947 -0.9417 2.7957 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.6250 -0.5296 1.5117 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5834 -0.9052 0.6279 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.3302 -0.7109 -0.7017 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2960 -0.0911 -1.2501 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.3847 0.4022 -0.3555 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4854 0.2249 1.0121 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3342 0.8221 1.5471 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6339 1.3390 0.5656 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2595 1.1600 -0.6132 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 1.5766 -1.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 1.4289 -1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3485 0.0471 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7829 0.2000 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 -1.1765 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6108 -1.7180 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 -0.5783 1.5889 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0592 -0.3007 1.8363 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3936 0.1920 1.9985 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8450 -1.0666 3.0491 H 0 0 0 0 0 15 0 0 0 0 0 0 -3.4668 -0.1337 3.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2117 -1.0621 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 0.7833 2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3428 1.7840 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 0.9997 -2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 2.6249 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1753 1.7277 -2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 2.1553 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -0.2726 -0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 -0.6726 -2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 0.8756 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 0.5036 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3912 -1.0484 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1845 -1.8940 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 -2.4123 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 -2.2655 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2599 -0.1845 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 22 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 33 1 0 15 34 1 0 16 17 1 0 16 35 1 0 16 36 1 0 17 18 1 0 17 19 1 0 19 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 37 0 0 0 M V30 BEGIN ATOM M V30 1 N -3.694714 -0.941748 2.795702 0 VAL=2 M V30 2 C -3.624961 -0.529600 1.511743 0 VAL=3 M V30 3 N -4.583375 -0.905195 0.627949 0 VAL=2 M V30 4 C -4.330203 -0.710913 -0.701726 0 VAL=3 M V30 5 N -3.296036 -0.091105 -1.250130 0 VAL=2 M V30 6 C -2.384657 0.402177 -0.355545 0 VAL=3 M V30 7 C -2.485432 0.224945 1.012050 0 VAL=3 M V30 8 N -1.334175 0.822092 1.547059 0 M V30 9 C -0.633941 1.339003 0.565577 0 VAL=3 M V30 10 N -1.259526 1.159973 -0.613250 0 M V30 11 C -0.688014 1.576625 -1.876569 0 M V30 12 C 0.842902 1.428946 -1.905929 0 M V30 13 C 1.348465 0.047075 -1.528591 0 M V30 14 C 2.782938 0.199997 -1.013584 0 M V30 15 C 3.330522 -1.176476 -0.561522 0 M V30 16 C 2.610793 -1.717950 0.680426 0 M V30 17 C 2.255341 -0.578283 1.588941 0 VAL=3 M V30 18 O 1.059161 -0.300688 1.836274 0 VAL=1 M V30 19 O 3.393630 0.192044 1.998458 0 M V30 20 H -4.844986 -1.066610 3.049140 0 VAL=-1 M V30 21 H -3.466757 -0.133663 3.533318 0 M V30 22 H -5.211701 -1.062119 -1.322691 0 M V30 23 H -0.943155 0.783257 2.501366 0 M V30 24 H 0.342843 1.784029 0.708114 0 M V30 25 H -1.160280 0.999682 -2.676364 0 M V30 26 H -0.941264 2.624875 -2.006072 0 M V30 27 H 1.175322 1.727682 -2.901437 0 M V30 28 H 1.234216 2.155260 -1.198146 0 M V30 29 H 0.718614 -0.272609 -0.731174 0 M V30 30 H 1.267178 -0.672629 -2.322095 0 M V30 31 H 2.886970 0.875640 -0.154247 0 M V30 32 H 3.417771 0.503580 -1.831199 0 M V30 33 H 4.391205 -1.048424 -0.323248 0 M V30 34 H 3.184488 -1.893950 -1.340314 0 M V30 35 H 3.275298 -2.412308 1.193643 0 M V30 36 H 1.720702 -2.265455 0.425653 0 M V30 37 H 4.259925 -0.184516 1.581702 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 2 3 M V30 4 1 2 7 M V30 5 1 3 4 M V30 6 1 4 5 M V30 7 1 4 22 M V30 8 1 5 6 M V30 9 1 6 7 M V30 10 1 6 10 M V30 11 1 7 8 M V30 12 1 8 9 M V30 13 1 8 23 M V30 14 1 9 10 M V30 15 1 9 24 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 11 25 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 27 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 29 M V30 25 1 13 30 M V30 26 1 14 15 M V30 27 1 14 31 M V30 28 1 14 32 M V30 29 1 15 16 M V30 30 1 15 33 M V30 31 1 15 34 M V30 32 1 16 17 M V30 33 1 16 35 M V30 34 1 16 36 M V30 35 1 17 18 M V30 36 1 17 19 M V30 37 1 19 37 M V30 END BOND M V30 END CTAB M END [\V3000]

eb7ac868c964c7871949b211a8b11c32e3871aa33ad1df76be264648c387f08b

[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C2NC([H])NC(N([H])[H])C2N([H])C1[H]

[XYZ] 37 H18 C12 N5 O2 N -3.720 -0.883 2.791 C -3.424 -0.619 1.487 N -4.133 -1.195 0.530 C -3.959 -0.911 -0.747 N -3.078 -0.069 -1.277 C -2.282 0.460 -0.312 C -2.434 0.298 1.045 N -1.499 1.059 1.666 C -0.779 1.634 0.738 N -1.240 1.347 -0.481 C -0.641 1.672 -1.782 C 0.837 1.499 -1.788 C 1.197 0.041 -1.452 C 2.779 -0.088 -1.260 C 3.142 -1.462 -0.629 C 2.401 -1.820 0.728 C 2.080 -0.539 1.520 O 0.916 -0.213 1.740 O 3.215 0.275 1.891 H -4.527 -1.475 2.960 H -3.329 -0.343 3.588 H -4.677 -1.336 -1.468 H -1.212 0.934 2.629 H 0.109 2.239 0.935 H -1.092 1.028 -2.550 H -0.917 2.712 -2.048 H 1.188 1.724 -2.759 H 1.339 2.160 -1.066 H 0.724 -0.288 -0.514 H 0.848 -0.640 -2.236 H 3.199 0.785 -0.633 H 3.381 -0.132 -2.259 H 4.260 -1.458 -0.524 H 2.827 -2.213 -1.377 H 3.050 -2.504 1.347 H 1.478 -2.360 0.460 H 4.118 -0.018 1.631[\XYZ]

[V2000] ChemNLP 3D 37 38 0 0 0 0 0 0 0 0999 V2000 -3.7199 -0.8832 2.7913 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4242 -0.6189 1.4866 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1328 -1.1950 0.5303 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.9593 -0.9110 -0.7471 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0784 -0.0694 -1.2769 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.2821 0.4599 -0.3118 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4341 0.2983 1.0451 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4988 1.0587 1.6657 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 1.6338 0.7382 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2396 1.3474 -0.4806 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 1.6718 -1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 1.4988 -1.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1967 0.0409 -1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 -0.0882 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1425 -1.4621 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 -1.8203 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 -0.5387 1.5200 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9159 -0.2127 1.7403 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2154 0.2750 1.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5271 -1.4746 2.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3288 -0.3430 3.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6771 -1.3363 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 0.9336 2.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 2.2392 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 1.0280 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 2.7122 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 1.7241 -2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3393 2.1599 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7238 -0.2881 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8482 -0.6404 -2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 0.7847 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 -0.1322 -2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2595 -1.4581 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8273 -2.2127 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0499 -2.5044 1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 -2.3599 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1179 -0.0184 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 22 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 33 1 0 15 34 1 0 16 17 1 0 16 35 1 0 16 36 1 0 17 18 1 0 17 19 1 0 19 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 38 0 0 0 M V30 BEGIN ATOM M V30 1 N -3.719861 -0.883222 2.791258 0 M V30 2 C -3.424154 -0.618925 1.486564 0 VAL=3 M V30 3 N -4.132786 -1.195009 0.530291 0 VAL=2 M V30 4 C -3.959263 -0.910974 -0.747084 0 VAL=3 M V30 5 N -3.078370 -0.069380 -1.276885 0 VAL=2 M V30 6 C -2.282071 0.459872 -0.311810 0 VAL=3 M V30 7 C -2.434068 0.298311 1.045121 0 VAL=3 M V30 8 N -1.498822 1.058665 1.665663 0 M V30 9 C -0.778835 1.633847 0.738212 0 VAL=3 M V30 10 N -1.239585 1.347360 -0.480617 0 M V30 11 C -0.641495 1.671825 -1.781719 0 M V30 12 C 0.836814 1.498771 -1.787634 0 M V30 13 C 1.196662 0.040926 -1.451728 0 M V30 14 C 2.779062 -0.088210 -1.259798 0 M V30 15 C 3.142454 -1.462051 -0.629042 0 M V30 16 C 2.401197 -1.820313 0.728284 0 M V30 17 C 2.079794 -0.538677 1.520037 0 VAL=3 M V30 18 O 0.915906 -0.212657 1.740250 0 VAL=1 M V30 19 O 3.215394 0.274986 1.890975 0 M V30 20 H -4.527137 -1.474649 2.959790 0 M V30 21 H -3.328799 -0.343041 3.588156 0 M V30 22 H -4.677058 -1.336337 -1.467597 0 M V30 23 H -1.212486 0.933645 2.628883 0 M V30 24 H 0.108944 2.239215 0.935459 0 M V30 25 H -1.091901 1.028000 -2.549787 0 M V30 26 H -0.916958 2.712160 -2.047827 0 M V30 27 H 1.188116 1.724126 -2.759189 0 M V30 28 H 1.339251 2.159889 -1.066224 0 M V30 29 H 0.723791 -0.288071 -0.514158 0 M V30 30 H 0.848166 -0.640389 -2.236011 0 M V30 31 H 3.198963 0.784710 -0.632524 0 M V30 32 H 3.380712 -0.132245 -2.259377 0 M V30 33 H 4.259513 -1.458138 -0.523790 0 M V30 34 H 2.827296 -2.212658 -1.377338 0 M V30 35 H 3.049851 -2.504422 1.347130 0 M V30 36 H 1.478229 -2.359904 0.460475 0 M V30 37 H 4.117901 -0.018423 1.631253 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 6 7 M V30 11 1 6 10 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 9 24 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 11 25 M V30 20 1 11 26 M V30 21 1 12 13 M V30 22 1 12 27 M V30 23 1 12 28 M V30 24 1 13 14 M V30 25 1 13 29 M V30 26 1 13 30 M V30 27 1 14 15 M V30 28 1 14 31 M V30 29 1 14 32 M V30 30 1 15 16 M V30 31 1 15 33 M V30 32 1 15 34 M V30 33 1 16 17 M V30 34 1 16 35 M V30 35 1 16 36 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 19 37 M V30 END BOND M V30 END CTAB M END [\V3000]

f5f567a4084914b6a9180a12fb36173bae70a9caee1f31f44ae490c980b8bbea

[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C2NC([H])NC(N([H])[H])C2N([H])C1[H]

[XYZ] 37 H18 C12 N5 O2 N -3.513 -1.028 2.749 C -3.495 -0.595 1.488 N -4.351 -1.026 0.596 C -4.197 -0.669 -0.695 N -3.356 0.163 -1.289 C -2.484 0.598 -0.373 C -2.426 0.189 0.978 N -1.307 0.746 1.564 C -0.586 1.283 0.604 N -1.275 1.237 -0.573 C -0.807 1.543 -1.925 C 0.700 1.393 -2.037 C 1.203 0.022 -1.660 C 2.668 0.041 -1.220 C 3.240 -1.262 -0.583 C 2.615 -1.637 0.802 C 2.238 -0.429 1.691 O 1.169 0.111 1.649 O 3.242 -0.085 2.526 H -4.273 -1.583 3.116 H -3.070 -0.503 3.448 H -4.969 -1.077 -1.326 H -0.767 0.316 2.432 H 0.335 1.785 0.771 H -1.349 0.916 -2.586 H -1.034 2.575 -2.233 H 0.901 1.580 -3.116 H 1.225 2.140 -1.404 H 0.568 -0.261 -0.775 H 1.052 -0.640 -2.470 H 2.877 0.892 -0.548 H 3.409 0.180 -2.080 H 4.328 -1.084 -0.499 H 2.983 -2.169 -1.270 H 3.137 -2.341 1.463 H 1.691 -2.186 0.532 H 4.071 -0.570 2.260[\XYZ]

[V2000] ChemNLP 3D 37 38 0 0 0 0 0 0 0 0999 V2000 -3.5128 -1.0281 2.7486 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 -0.5945 1.4877 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3511 -1.0260 0.5963 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.1968 -0.6691 -0.6945 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3555 0.1628 -1.2892 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.4841 0.5982 -0.3727 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4258 0.1892 0.9784 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3073 0.7462 1.5644 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 1.2828 0.6044 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2749 1.2373 -0.5733 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8074 1.5435 -1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 1.3930 -2.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2027 0.0215 -1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6676 0.0410 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 -1.2621 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6148 -1.6374 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 -0.4285 1.6909 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1685 0.1111 1.6494 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2424 -0.0851 2.5259 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2734 -1.5826 3.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 -0.5032 3.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9685 -1.0773 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 0.3156 2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3355 1.7850 0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3487 0.9162 -2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0336 2.5754 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9012 1.5795 -3.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 2.1403 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 -0.2606 -0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 -0.6401 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 0.8925 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 0.1801 -2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -1.0836 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9827 -2.1692 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1366 -2.3415 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 -2.1863 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 -0.5704 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 22 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 33 1 0 15 34 1 0 16 17 1 0 16 35 1 0 16 36 1 0 17 18 1 0 17 19 1 0 19 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 38 0 0 0 M V30 BEGIN ATOM M V30 1 N -3.512806 -1.028093 2.748640 0 M V30 2 C -3.494976 -0.594546 1.487733 0 VAL=3 M V30 3 N -4.351086 -1.026018 0.596319 0 VAL=2 M V30 4 C -4.196772 -0.669055 -0.694517 0 VAL=3 M V30 5 N -3.355535 0.162767 -1.289227 0 VAL=2 M V30 6 C -2.484094 0.598184 -0.372733 0 VAL=3 M V30 7 C -2.425849 0.189165 0.978422 0 VAL=3 M V30 8 N -1.307326 0.746214 1.564410 0 M V30 9 C -0.585555 1.282831 0.604389 0 VAL=3 M V30 10 N -1.274902 1.237302 -0.573255 0 M V30 11 C -0.807398 1.543475 -1.925169 0 M V30 12 C 0.700283 1.393023 -2.036609 0 M V30 13 C 1.202672 0.021544 -1.660318 0 M V30 14 C 2.667563 0.040998 -1.219959 0 M V30 15 C 3.240181 -1.262118 -0.582517 0 M V30 16 C 2.614809 -1.637449 0.801959 0 M V30 17 C 2.237543 -0.428512 1.690858 0 VAL=3 M V30 18 O 1.168533 0.111069 1.649426 0 VAL=1 M V30 19 O 3.242423 -0.085123 2.525933 0 M V30 20 H -4.273368 -1.582557 3.116382 0 M V30 21 H -3.069576 -0.503154 3.447788 0 M V30 22 H -4.968503 -1.077346 -1.325517 0 M V30 23 H -0.767084 0.315618 2.432402 0 M V30 24 H 0.335496 1.785006 0.770940 0 M V30 25 H -1.348718 0.916162 -2.585952 0 M V30 26 H -1.033573 2.575377 -2.232997 0 M V30 27 H 0.901152 1.579518 -3.116178 0 M V30 28 H 1.225034 2.140288 -1.404381 0 M V30 29 H 0.567865 -0.260648 -0.774776 0 M V30 30 H 1.051565 -0.640111 -2.469680 0 M V30 31 H 2.877250 0.892469 -0.547889 0 M V30 32 H 3.409049 0.180087 -2.080333 0 M V30 33 H 4.327942 -1.083602 -0.499387 0 M V30 34 H 2.982666 -2.169242 -1.270102 0 M V30 35 H 3.136647 -2.341461 1.462614 0 M V30 36 H 1.691314 -2.186275 0.531841 0 M V30 37 H 4.071218 -0.570382 2.260139 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 6 7 M V30 11 1 6 10 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 9 24 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 11 25 M V30 20 1 11 26 M V30 21 1 12 13 M V30 22 1 12 27 M V30 23 1 12 28 M V30 24 1 13 14 M V30 25 1 13 29 M V30 26 1 13 30 M V30 27 1 14 15 M V30 28 1 14 31 M V30 29 1 14 32 M V30 30 1 15 16 M V30 31 1 15 33 M V30 32 1 15 34 M V30 33 1 16 17 M V30 34 1 16 35 M V30 35 1 16 36 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 19 37 M V30 END BOND M V30 END CTAB M END [\V3000]

37daa23e9b89fc6b9adb097d8eeece187585d717722af80a296cf3ed53aae101

[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C2NC([H])NC(N([H])[H])C2N([H])C1[H]

[XYZ] 37 H18 C12 N5 O2 N -3.503 -0.839 2.782 C -2.718 -0.146 1.942 N -1.797 0.655 2.470 C -0.991 1.376 1.699 N -1.011 1.426 0.366 C -1.919 0.634 -0.179 C -2.799 -0.181 0.535 N -3.548 -0.852 -0.415 C -3.151 -0.473 -1.631 N -2.176 0.425 -1.523 C -1.479 1.075 -2.636 C 0.036 0.911 -2.504 C 0.481 -0.559 -2.499 C 1.796 -0.758 -1.733 C 1.571 -0.627 -0.225 C 2.858 -0.722 0.592 C 2.571 -0.345 2.030 O 1.526 0.110 2.419 O 3.609 -0.561 2.828 H -4.155 -1.531 2.465 H -3.300 -0.770 3.764 H -0.244 1.977 2.203 H -4.280 -1.521 -0.232 H -3.565 -0.837 -2.558 H -1.744 2.136 -2.614 H -1.854 0.631 -3.562 H 0.352 1.414 -1.588 H 0.497 1.439 -3.343 H 0.603 -0.903 -3.530 H -0.295 -1.180 -2.037 H 2.533 -0.022 -2.069 H 2.190 -1.753 -1.961 H 1.108 0.339 -0.005 H 0.874 -1.402 0.111 H 3.617 -0.030 0.216 H 3.289 -1.726 0.567 H 3.394 -0.293 3.737[\XYZ]

[V2000] ChemNLP 3D 37 38 0 0 0 0 0 0 0 0999 V2000 -3.5026 -0.8393 2.7819 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7185 -0.1464 1.9421 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7971 0.6550 2.4704 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.9913 1.3758 1.6988 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0105 1.4263 0.3659 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.9192 0.6345 -0.1793 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7989 -0.1815 0.5350 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5477 -0.8517 -0.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1513 -0.4727 -1.6308 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1758 0.4247 -1.5226 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 1.0749 -2.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 0.9115 -2.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 -0.5592 -2.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7962 -0.7582 -1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5711 -0.6267 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 -0.7224 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 -0.3451 2.0297 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5256 0.1096 2.4190 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6093 -0.5615 2.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1549 -1.5311 2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2999 -0.7700 3.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2437 1.9772 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2803 -1.5215 -0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5652 -0.8373 -2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7445 2.1364 -2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8543 0.6312 -3.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 1.4142 -1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4971 1.4388 -3.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6026 -0.9033 -3.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2955 -1.1796 -2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 -0.0221 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 -1.7529 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 0.3393 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 -1.4020 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6168 -0.0298 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2893 -1.7260 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 -0.2931 3.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 22 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 33 1 0 15 34 1 0 16 17 1 0 16 35 1 0 16 36 1 0 17 18 1 0 17 19 1 0 19 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 38 0 0 0 M V30 BEGIN ATOM M V30 1 N -3.502609 -0.839285 2.781899 0 M V30 2 C -2.718467 -0.146433 1.942086 0 VAL=3 M V30 3 N -1.797054 0.655030 2.470422 0 VAL=2 M V30 4 C -0.991270 1.375843 1.698835 0 VAL=3 M V30 5 N -1.010534 1.426328 0.365899 0 VAL=2 M V30 6 C -1.919242 0.634470 -0.179306 0 VAL=3 M V30 7 C -2.798917 -0.181456 0.534979 0 VAL=3 M V30 8 N -3.547714 -0.851714 -0.414994 0 M V30 9 C -3.151316 -0.472707 -1.630775 0 VAL=3 M V30 10 N -2.175769 0.424670 -1.522647 0 M V30 11 C -1.478950 1.074888 -2.635886 0 M V30 12 C 0.036028 0.911452 -2.504406 0 M V30 13 C 0.480785 -0.559195 -2.499380 0 M V30 14 C 1.796220 -0.758228 -1.733138 0 M V30 15 C 1.571088 -0.626672 -0.225381 0 M V30 16 C 2.858309 -0.722418 0.592399 0 M V30 17 C 2.571479 -0.345143 2.029747 0 VAL=3 M V30 18 O 1.525574 0.109637 2.418974 0 VAL=1 M V30 19 O 3.609330 -0.561462 2.828276 0 M V30 20 H -4.154856 -1.531074 2.465434 0 M V30 21 H -3.299923 -0.769954 3.764266 0 M V30 22 H -0.243690 1.977246 2.203338 0 M V30 23 H -4.280281 -1.521466 -0.232363 0 M V30 24 H -3.565172 -0.837279 -2.557583 0 M V30 25 H -1.744456 2.136351 -2.614358 0 M V30 26 H -1.854311 0.631205 -3.561615 0 M V30 27 H 0.352178 1.414239 -1.587797 0 M V30 28 H 0.497089 1.438773 -3.343474 0 M V30 29 H 0.602559 -0.903309 -3.530415 0 M V30 30 H -0.295490 -1.179637 -2.037215 0 M V30 31 H 2.532994 -0.022135 -2.068986 0 M V30 32 H 2.190427 -1.752937 -1.960826 0 M V30 33 H 1.108153 0.339263 -0.005387 0 M V30 34 H 0.874274 -1.402021 0.111156 0 M V30 35 H 3.616834 -0.029817 0.215666 0 M V30 36 H 3.289332 -1.725950 0.566710 0 M V30 37 H 3.394169 -0.293108 3.737271 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 6 7 M V30 11 1 6 10 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 9 24 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 11 25 M V30 20 1 11 26 M V30 21 1 12 13 M V30 22 1 12 27 M V30 23 1 12 28 M V30 24 1 13 14 M V30 25 1 13 29 M V30 26 1 13 30 M V30 27 1 14 15 M V30 28 1 14 31 M V30 29 1 14 32 M V30 30 1 15 16 M V30 31 1 15 33 M V30 32 1 15 34 M V30 33 1 16 17 M V30 34 1 16 35 M V30 35 1 16 36 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 19 37 M V30 END BOND M V30 END CTAB M END [\V3000]

1455a77cdca480d7b78a740dd1a6301168d6c5d57f522fda8d6e84cc0c01610a

[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C2NC([H])NC(N([H])[H])C2N([H])C1[H]

[XYZ] 37 H18 C12 N5 O2 N -2.835 -1.241 2.691 C -2.283 -0.343 1.916 N -1.476 0.518 2.466 C -0.901 1.548 1.690 N -0.967 1.713 0.383 C -1.745 0.823 -0.152 C -2.468 -0.173 0.552 N -3.218 -0.883 -0.322 C -2.956 -0.399 -1.532 N -2.104 0.602 -1.446 C -1.308 1.213 -2.503 C -0.269 0.395 -3.097 C 0.233 -0.963 -2.442 C 1.590 -0.862 -1.722 C 1.720 0.155 -0.441 C 2.530 -0.336 0.686 C 2.055 -0.342 2.138 O 1.073 0.385 2.533 O 2.864 -1.138 2.955 H -3.521 -1.875 2.274 H -2.815 -1.108 3.651 H -0.280 2.329 2.125 H -3.923 -1.544 -0.087 H -3.292 -0.819 -2.479 H -0.955 2.116 -2.027 H -2.049 1.471 -3.233 H 0.520 1.151 -3.220 H -0.678 0.101 -4.090 H 0.205 -1.733 -3.234 H -0.542 -1.203 -1.744 H 2.311 -0.490 -2.436 H 1.889 -1.903 -1.535 H 2.278 0.909 -0.924 H 0.682 0.484 -0.170 H 3.347 0.386 0.671 H 2.974 -1.311 0.534 H 2.643 -1.044 3.940[\XYZ]

[V2000] ChemNLP 3D 37 38 0 0 0 0 0 0 0 0999 V2000 -2.8354 -1.2408 2.6907 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2834 -0.3434 1.9158 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4755 0.5183 2.4657 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.9011 1.5475 1.6904 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9667 1.7129 0.3831 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.7449 0.8229 -0.1524 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4684 -0.1732 0.5517 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2176 -0.8834 -0.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9557 -0.3988 -1.5316 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1038 0.6023 -1.4456 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 1.2128 -2.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 0.3945 -3.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -0.9634 -2.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5903 -0.8623 -1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7199 0.1549 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5299 -0.3363 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0546 -0.3423 2.1375 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0733 0.3848 2.5327 O 0 0 0 0 0 1 0 0 0 0 0 0 2.8635 -1.1376 2.9554 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5214 -1.8748 2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 -1.1084 3.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2802 2.3294 2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9234 -1.5439 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2923 -0.8193 -2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 2.1157 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 1.4711 -3.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 1.1514 -3.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6779 0.1010 -4.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2045 -1.7330 -3.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -1.2031 -1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3111 -0.4899 -2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8893 -1.9029 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 0.9085 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6816 0.4843 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 0.3860 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 -1.3111 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 -1.0440 3.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 22 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 33 1 0 15 34 1 0 16 17 1 0 16 35 1 0 16 36 1 0 17 18 1 0 17 19 1 0 19 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 38 0 0 0 M V30 BEGIN ATOM M V30 1 N -2.835400 -1.240844 2.690674 0 M V30 2 C -2.283428 -0.343362 1.915834 0 VAL=3 M V30 3 N -1.475533 0.518264 2.465732 0 VAL=2 M V30 4 C -0.901061 1.547519 1.690422 0 VAL=3 M V30 5 N -0.966651 1.712867 0.383102 0 VAL=2 M V30 6 C -1.744917 0.822940 -0.152416 0 VAL=3 M V30 7 C -2.468389 -0.173237 0.551746 0 VAL=3 M V30 8 N -3.217643 -0.883364 -0.322005 0 M V30 9 C -2.955678 -0.398792 -1.531563 0 VAL=3 M V30 10 N -2.103803 0.602292 -1.445598 0 M V30 11 C -1.308148 1.212751 -2.503340 0 M V30 12 C -0.268711 0.394522 -3.096521 0 M V30 13 C 0.233362 -0.963360 -2.441956 0 M V30 14 C 1.590251 -0.862258 -1.722174 0 M V30 15 C 1.719943 0.154891 -0.441459 0 M V30 16 C 2.529945 -0.336265 0.686314 0 M V30 17 C 2.054588 -0.342265 2.137534 0 VAL=3 M V30 18 O 1.073282 0.384760 2.532682 0 VAL=1 M V30 19 O 2.863547 -1.137601 2.955356 0 M V30 20 H -3.521443 -1.874836 2.273884 0 M V30 21 H -2.815400 -1.108407 3.651235 0 M V30 22 H -0.280208 2.329443 2.124822 0 M V30 23 H -3.923439 -1.543875 -0.086684 0 M V30 24 H -3.292333 -0.819254 -2.478701 0 M V30 25 H -0.955038 2.115741 -2.026875 0 M V30 26 H -2.048631 1.471147 -3.233039 0 M V30 27 H 0.520129 1.151401 -3.219873 0 M V30 28 H -0.677940 0.100965 -4.090382 0 M V30 29 H 0.204512 -1.732974 -3.233726 0 M V30 30 H -0.541960 -1.203051 -1.743878 0 M V30 31 H 2.311114 -0.489947 -2.436337 0 M V30 32 H 1.889321 -1.902879 -1.534521 0 M V30 33 H 2.278456 0.908509 -0.923737 0 M V30 34 H 0.681637 0.484262 -0.170097 0 M V30 35 H 3.346826 0.385957 0.670516 0 M V30 36 H 2.973743 -1.311076 0.533533 0 M V30 37 H 2.642529 -1.044029 3.939699 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 6 7 M V30 11 1 6 10 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 9 24 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 11 25 M V30 20 1 11 26 M V30 21 1 12 13 M V30 22 1 12 27 M V30 23 1 12 28 M V30 24 1 13 14 M V30 25 1 13 29 M V30 26 1 13 30 M V30 27 1 14 15 M V30 28 1 14 31 M V30 29 1 14 32 M V30 30 1 15 16 M V30 31 1 15 33 M V30 32 1 15 34 M V30 33 1 16 17 M V30 34 1 16 35 M V30 35 1 16 36 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 19 37 M V30 END BOND M V30 END CTAB M END [\V3000]

e382cf49e14d7f17fe56d2f066636786abd93c03ed09d129cb78c9a6ed782c69

[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C2NC([H])NC(N([H])[H])C2N([H])C1[H]

[XYZ] 37 H18 C12 N5 O2 N -3.925 -0.920 2.594 C -3.004 -0.135 1.999 N -2.395 0.789 2.700 C -1.545 1.626 2.038 N -1.248 1.681 0.759 C -1.790 0.650 0.109 C -2.573 -0.344 0.610 N -2.852 -1.253 -0.389 C -2.452 -0.767 -1.549 N -1.752 0.378 -1.293 C -1.190 1.349 -2.311 C 0.136 0.943 -3.129 C 0.573 -0.546 -2.866 C 1.461 -0.970 -1.681 C 1.376 -0.279 -0.335 C 1.805 -1.228 0.836 C 2.634 -0.344 1.878 O 2.211 0.728 2.292 O 3.823 -0.847 2.291 H -4.648 -1.509 2.029 H -4.311 -0.644 3.507 H -1.031 2.470 2.652 H -3.575 -1.903 -0.187 H -2.370 -1.379 -2.441 H -1.033 2.242 -1.753 H -1.964 1.509 -3.053 H 0.900 1.684 -2.881 H -0.146 0.914 -4.181 H 1.227 -0.792 -3.701 H -0.345 -1.075 -3.062 H 2.478 -0.917 -2.034 H 1.174 -1.953 -1.381 H 2.082 0.544 -0.400 H 0.439 0.099 0.061 H 2.496 -2.034 0.530 H 1.042 -1.792 1.368 H 4.095 -0.099 2.954[\XYZ]

[V2000] ChemNLP 3D 37 38 0 0 0 0 0 0 0 0999 V2000 -3.9250 -0.9197 2.5938 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0042 -0.1347 1.9988 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3952 0.7895 2.6996 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.5452 1.6260 2.0383 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2476 1.6807 0.7590 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.7901 0.6496 0.1088 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5733 -0.3436 0.6102 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8517 -1.2526 -0.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 -0.7669 -1.5488 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7522 0.3775 -1.2928 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1902 1.3487 -2.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 0.9432 -3.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5727 -0.5459 -2.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4611 -0.9702 -1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -0.2792 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8053 -1.2280 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 -0.3443 1.8777 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2110 0.7284 2.2915 O 0 0 0 0 0 1 0 0 0 0 0 0 3.8229 -0.8474 2.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -1.5091 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3112 -0.6441 3.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 2.4698 2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5753 -1.9035 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 -1.3786 -2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 2.2422 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9643 1.5088 -3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 1.6835 -2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1462 0.9142 -4.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 -0.7918 -3.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 -1.0752 -3.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4782 -0.9169 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 -1.9533 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0824 0.5440 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4386 0.0995 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -2.0343 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0418 -1.7923 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0945 -0.0990 2.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 22 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 33 1 0 15 34 1 0 16 17 1 0 16 35 1 0 16 36 1 0 17 18 1 0 17 19 1 0 19 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 38 0 0 0 M V30 BEGIN ATOM M V30 1 N -3.925008 -0.919680 2.593803 0 M V30 2 C -3.004249 -0.134696 1.998796 0 VAL=3 M V30 3 N -2.395168 0.789460 2.699618 0 VAL=2 M V30 4 C -1.545162 1.626002 2.038325 0 VAL=3 M V30 5 N -1.247629 1.680656 0.758959 0 VAL=2 M V30 6 C -1.790080 0.649579 0.108849 0 VAL=3 M V30 7 C -2.573308 -0.343621 0.610184 0 VAL=3 M V30 8 N -2.851716 -1.252612 -0.388970 0 M V30 9 C -2.451586 -0.766906 -1.548835 0 VAL=3 M V30 10 N -1.752170 0.377513 -1.292804 0 M V30 11 C -1.190215 1.348738 -2.310642 0 M V30 12 C 0.136011 0.943189 -3.128684 0 M V30 13 C 0.572741 -0.545898 -2.866307 0 M V30 14 C 1.461122 -0.970191 -1.681100 0 M V30 15 C 1.375969 -0.279220 -0.335218 0 M V30 16 C 1.805278 -1.227997 0.835887 0 M V30 17 C 2.633509 -0.344335 1.877680 0 VAL=3 M V30 18 O 2.210991 0.728399 2.291510 0 VAL=1 M V30 19 O 3.822850 -0.847367 2.291464 0 M V30 20 H -4.648021 -1.509085 2.029084 0 M V30 21 H -4.311175 -0.644053 3.506892 0 M V30 22 H -1.031156 2.469773 2.652388 0 M V30 23 H -3.575302 -1.903494 -0.187156 0 M V30 24 H -2.370031 -1.378638 -2.440712 0 M V30 25 H -1.032957 2.242228 -1.752905 0 M V30 26 H -1.964311 1.508753 -3.053059 0 M V30 27 H 0.899873 1.683531 -2.880732 0 M V30 28 H -0.146211 0.914243 -4.181390 0 M V30 29 H 1.226624 -0.791842 -3.701200 0 M V30 30 H -0.344855 -1.075180 -3.062030 0 M V30 31 H 2.478167 -0.916902 -2.034281 0 M V30 32 H 1.173840 -1.953334 -1.380548 0 M V30 33 H 2.082413 0.543977 -0.399749 0 M V30 34 H 0.438617 0.099494 0.060884 0 M V30 35 H 2.495827 -2.034318 0.530149 0 M V30 36 H 1.041843 -1.792339 1.367540 0 M V30 37 H 4.094530 -0.099004 2.953649 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 6 7 M V30 11 1 6 10 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 9 24 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 11 25 M V30 20 1 11 26 M V30 21 1 12 13 M V30 22 1 12 27 M V30 23 1 12 28 M V30 24 1 13 14 M V30 25 1 13 29 M V30 26 1 13 30 M V30 27 1 14 15 M V30 28 1 14 31 M V30 29 1 14 32 M V30 30 1 15 16 M V30 31 1 15 33 M V30 32 1 15 34 M V30 33 1 16 17 M V30 34 1 16 35 M V30 35 1 16 36 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 19 37 M V30 END BOND M V30 END CTAB M END [\V3000]

449888532bfab5d27245059e63f3857288a1d5283d4e9c127042be6d91aadc0d

[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C2NC([H])NC(N([H])[H])C2N([H])C1[H]

[XYZ] 37 H18 C12 N5 O2 N -2.957 -1.452 2.521 C -2.399 -0.446 1.808 N -1.487 0.294 2.357 C -0.810 1.224 1.653 N -0.934 1.463 0.314 C -1.938 0.799 -0.247 C -2.881 -0.031 0.521 N -3.841 -0.372 -0.395 C -3.470 0.067 -1.654 N -2.300 0.645 -1.648 C -1.409 1.051 -2.717 C -0.018 0.517 -2.555 C 0.309 -0.927 -2.138 C 1.745 -0.883 -1.592 C 1.538 -0.755 -0.173 C 2.808 -0.653 0.726 C 2.490 -0.123 2.130 O 1.377 0.245 2.470 O 3.536 -0.180 2.942 H -3.796 -1.810 2.126 H -2.758 -1.795 3.475 H -0.046 1.890 2.022 H -4.635 -0.930 -0.276 H -4.126 0.171 -2.517 H -1.398 2.157 -2.750 H -1.835 0.854 -3.703 H 0.531 1.268 -1.875 H 0.390 0.845 -3.506 H 0.246 -1.512 -3.051 H -0.421 -1.399 -1.507 H 2.462 -0.105 -1.947 H 2.219 -1.831 -1.751 H 0.987 0.181 -0.069 H 0.873 -1.527 0.233 H 3.426 0.063 0.239 H 3.293 -1.597 0.904 H 3.436 0.232 3.860[\XYZ]

[V2000] ChemNLP 3D 37 38 0 0 0 0 0 0 0 0999 V2000 -2.9572 -1.4516 2.5208 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3987 -0.4464 1.8081 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4866 0.2936 2.3568 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.8099 1.2242 1.6526 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9335 1.4629 0.3139 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.9380 0.7990 -0.2468 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8810 -0.0314 0.5215 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8408 -0.3715 -0.3955 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4703 0.0672 -1.6542 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2997 0.6446 -1.6477 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 1.0511 -2.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 0.5168 -2.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 -0.9270 -2.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7454 -0.8834 -1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 -0.7548 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 -0.6531 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4897 -0.1232 2.1301 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3771 0.2455 2.4700 O 0 0 0 0 0 1 0 0 0 0 0 0 3.5362 -0.1795 2.9422 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7962 -1.8098 2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7577 -1.7948 3.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 1.8902 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6352 -0.9298 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1255 0.1709 -2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3977 2.1574 -2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8353 0.8543 -3.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5308 1.2682 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 0.8454 -3.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 -1.5118 -3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4213 -1.3985 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4615 -0.1046 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2189 -1.8307 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 0.1809 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8727 -1.5271 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4259 0.0634 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2931 -1.5975 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4357 0.2323 3.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 22 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 33 1 0 15 34 1 0 16 17 1 0 16 35 1 0 16 36 1 0 17 18 1 0 17 19 1 0 19 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 38 0 0 0 M V30 BEGIN ATOM M V30 1 N -2.957225 -1.451597 2.520801 0 M V30 2 C -2.398710 -0.446422 1.808121 0 VAL=3 M V30 3 N -1.486649 0.293589 2.356815 0 VAL=2 M V30 4 C -0.809871 1.224227 1.652606 0 VAL=3 M V30 5 N -0.933522 1.462906 0.313887 0 VAL=2 M V30 6 C -1.938002 0.798980 -0.246820 0 VAL=3 M V30 7 C -2.880980 -0.031401 0.521456 0 VAL=3 M V30 8 N -3.840798 -0.371528 -0.395486 0 M V30 9 C -3.470326 0.067193 -1.654244 0 VAL=3 M V30 10 N -2.299740 0.644615 -1.647733 0 M V30 11 C -1.409475 1.051133 -2.716991 0 M V30 12 C -0.017888 0.516848 -2.554811 0 M V30 13 C 0.308685 -0.927024 -2.138254 0 M V30 14 C 1.745364 -0.883430 -1.592244 0 M V30 15 C 1.537648 -0.754754 -0.172541 0 M V30 16 C 2.807781 -0.653090 0.725533 0 M V30 17 C 2.489666 -0.123163 2.130112 0 VAL=3 M V30 18 O 1.377145 0.245482 2.470048 0 VAL=1 M V30 19 O 3.536224 -0.179546 2.942198 0 M V30 20 H -3.796237 -1.809784 2.125917 0 M V30 21 H -2.757695 -1.794802 3.474737 0 M V30 22 H -0.045502 1.890176 2.022109 0 M V30 23 H -4.635181 -0.929779 -0.276286 0 M V30 24 H -4.125521 0.170894 -2.517176 0 M V30 25 H -1.397651 2.157370 -2.750122 0 M V30 26 H -1.835305 0.854321 -3.703467 0 M V30 27 H 0.530828 1.268151 -1.875170 0 M V30 28 H 0.389920 0.845447 -3.505559 0 M V30 29 H 0.245770 -1.511792 -3.050761 0 M V30 30 H -0.421292 -1.398510 -1.506754 0 M V30 31 H 2.461528 -0.104641 -1.946919 0 M V30 32 H 2.218875 -1.830697 -1.750831 0 M V30 33 H 0.987170 0.180928 -0.069051 0 M V30 34 H 0.872729 -1.527131 0.233460 0 M V30 35 H 3.425905 0.063421 0.238645 0 M V30 36 H 3.293063 -1.597473 0.904134 0 M V30 37 H 3.435678 0.232335 3.860293 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 6 7 M V30 11 1 6 10 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 9 24 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 11 25 M V30 20 1 11 26 M V30 21 1 12 13 M V30 22 1 12 27 M V30 23 1 12 28 M V30 24 1 13 14 M V30 25 1 13 29 M V30 26 1 13 30 M V30 27 1 14 15 M V30 28 1 14 31 M V30 29 1 14 32 M V30 30 1 15 16 M V30 31 1 15 33 M V30 32 1 15 34 M V30 33 1 16 17 M V30 34 1 16 35 M V30 35 1 16 36 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 19 37 M V30 END BOND M V30 END CTAB M END [\V3000]

e1c8878e5bc7cd679d1db8d0853dc26b8e75f30f18c6f8f42f32b9ea7d4f4d5b

[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C2NC([H])NC(N([H])[H])C2N([H])C1[H]

[XYZ] 37 H18 C12 N5 O2 N -3.405 -0.876 2.819 C -2.668 -0.144 1.968 N -1.822 0.740 2.484 C -1.045 1.494 1.706 N -1.039 1.501 0.365 C -1.910 0.668 -0.152 C -2.748 -0.205 0.558 N -3.432 -0.922 -0.411 C -3.033 -0.533 -1.626 N -2.121 0.438 -1.499 C -1.448 1.118 -2.616 C 0.056 0.954 -2.484 C 0.480 -0.524 -2.550 C 1.773 -0.765 -1.763 C 1.491 -0.821 -0.246 C 2.773 -0.790 0.582 C 2.485 -0.357 2.001 O 1.454 0.154 2.380 O 3.517 -0.562 2.808 H -3.952 -1.688 2.511 H -3.144 -0.854 3.796 H -0.326 2.129 2.203 H -4.125 -1.636 -0.198 H -3.443 -0.918 -2.556 H -1.702 2.180 -2.553 H -1.804 0.687 -3.544 H 0.343 1.399 -1.525 H 0.537 1.521 -3.289 H 0.604 -0.834 -3.599 H -0.297 -1.128 -2.095 H 2.470 0.072 -1.971 H 2.216 -1.711 -2.147 H 0.852 0.033 0.060 H 0.919 -1.766 0.002 H 3.504 -0.092 0.164 H 3.268 -1.762 0.612 H 3.314 -0.213 3.703[\XYZ]

[V2000] ChemNLP 3D 37 38 0 0 0 0 0 0 0 0999 V2000 -3.4051 -0.8759 2.8195 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6676 -0.1435 1.9677 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8221 0.7398 2.4843 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.0453 1.4944 1.7056 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0391 1.5008 0.3648 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.9096 0.6682 -0.1521 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7477 -0.2048 0.5579 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4323 -0.9220 -0.4105 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0335 -0.5332 -1.6262 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1214 0.4378 -1.4991 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4478 1.1182 -2.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0561 0.9540 -2.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4799 -0.5244 -2.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7729 -0.7649 -1.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 -0.8210 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 -0.7899 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4855 -0.3566 2.0008 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4544 0.1538 2.3802 O 0 0 0 0 0 1 0 0 0 0 0 0 3.5169 -0.5622 2.8079 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9517 -1.6882 2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 -0.8536 3.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3258 2.1291 2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1249 -1.6359 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4434 -0.9181 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 2.1800 -2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8042 0.6870 -3.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3425 1.3988 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5372 1.5206 -3.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6035 -0.8344 -3.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 -1.1283 -2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 0.0720 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2162 -1.7113 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 0.0332 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9191 -1.7662 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5037 -0.0923 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 -1.7625 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3138 -0.2134 3.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 22 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 33 1 0 15 34 1 0 16 17 1 0 16 35 1 0 16 36 1 0 17 18 1 0 17 19 1 0 19 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 38 0 0 0 M V30 BEGIN ATOM M V30 1 N -3.405096 -0.875855 2.819476 0 M V30 2 C -2.667605 -0.143520 1.967682 0 VAL=3 M V30 3 N -1.822147 0.739821 2.484288 0 VAL=2 M V30 4 C -1.045313 1.494365 1.705557 0 VAL=3 M V30 5 N -1.039107 1.500830 0.364794 0 VAL=2 M V30 6 C -1.909579 0.668164 -0.152077 0 VAL=3 M V30 7 C -2.747736 -0.204846 0.557913 0 VAL=3 M V30 8 N -3.432341 -0.921989 -0.410506 0 M V30 9 C -3.033480 -0.533191 -1.626207 0 VAL=3 M V30 10 N -2.121438 0.437765 -1.499091 0 M V30 11 C -1.447804 1.118152 -2.615683 0 M V30 12 C 0.056066 0.954049 -2.484320 0 M V30 13 C 0.479890 -0.524379 -2.550230 0 M V30 14 C 1.772920 -0.764942 -1.763497 0 M V30 15 C 1.491188 -0.820965 -0.245620 0 M V30 16 C 2.772669 -0.789870 0.582010 0 M V30 17 C 2.485488 -0.356563 2.000818 0 VAL=3 M V30 18 O 1.454394 0.153761 2.380234 0 VAL=1 M V30 19 O 3.516927 -0.562174 2.807943 0 M V30 20 H -3.951654 -1.688217 2.510602 0 M V30 21 H -3.144133 -0.853647 3.795701 0 M V30 22 H -0.325773 2.129132 2.202661 0 M V30 23 H -4.124912 -1.635884 -0.197511 0 M V30 24 H -3.443355 -0.918054 -2.555655 0 M V30 25 H -1.701766 2.179997 -2.553334 0 M V30 26 H -1.804250 0.687049 -3.543724 0 M V30 27 H 0.342501 1.398766 -1.525474 0 M V30 28 H 0.537246 1.520560 -3.289029 0 M V30 29 H 0.603532 -0.834449 -3.599168 0 M V30 30 H -0.297345 -1.128303 -2.095105 0 M V30 31 H 2.469940 0.071959 -1.971290 0 M V30 32 H 2.216175 -1.711336 -2.146836 0 M V30 33 H 0.852367 0.033225 0.059618 0 M V30 34 H 0.919097 -1.766221 0.002397 0 M V30 35 H 3.503669 -0.092299 0.163970 0 M V30 36 H 3.268106 -1.762498 0.611654 0 M V30 37 H 3.313797 -0.213365 3.702853 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 6 7 M V30 11 1 6 10 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 9 24 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 11 25 M V30 20 1 11 26 M V30 21 1 12 13 M V30 22 1 12 27 M V30 23 1 12 28 M V30 24 1 13 14 M V30 25 1 13 29 M V30 26 1 13 30 M V30 27 1 14 15 M V30 28 1 14 31 M V30 29 1 14 32 M V30 30 1 15 16 M V30 31 1 15 33 M V30 32 1 15 34 M V30 33 1 16 17 M V30 34 1 16 35 M V30 35 1 16 36 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 19 37 M V30 END BOND M V30 END CTAB M END [\V3000]

b23d80f3689a19ad0323e5956e20f415d36da6a984e4c7d05bdde50d7ec6930a

[H].[H].[H].[H]OC(O)C([H])([H])CC([H])C([H])([H])C([H])([H])C([H])([H])N1C2NC([H])NC(N([H])[H])C2N([H])C1[H]

[XYZ] 37 H18 C12 N5 O2 N -3.742 -0.844 2.698 C -2.962 -0.119 1.880 N -1.960 0.602 2.409 C -1.127 1.295 1.668 N -1.108 1.357 0.328 C -1.970 0.520 -0.274 C -2.941 -0.145 0.448 N -3.791 -0.690 -0.524 C -3.307 -0.360 -1.716 N -2.231 0.390 -1.576 C -1.557 1.015 -2.658 C 0.018 0.768 -2.575 C 0.394 -0.750 -2.213 C 1.841 -0.755 -1.604 C 1.780 0.066 -0.126 C 3.054 -0.674 0.616 C 2.905 -0.421 2.151 O 1.868 -0.078 2.677 O 4.120 -0.637 2.695 H -4.559 -1.415 2.378 H -3.582 -0.803 3.687 H -0.403 1.866 2.182 H -4.585 -1.297 -0.258 H -3.956 -0.629 -2.556 H -1.785 2.131 -2.677 H -2.066 0.632 -3.562 H 0.327 1.500 -1.810 H 0.362 1.096 -3.632 H 0.328 -1.339 -3.140 H -0.297 -1.231 -1.476 H 2.534 -0.126 -2.338 H 2.111 -1.837 -1.540 H 1.958 1.398 -0.212 H 0.576 -0.131 0.435 H 3.977 -0.209 0.305 H 3.078 -1.820 0.427 H 4.066 -0.663 3.695[\XYZ]

[V2000] ChemNLP 3D 37 35 0 0 0 0 0 0 0 0999 V2000 -3.7419 -0.8444 2.6984 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9623 -0.1192 1.8798 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9603 0.6024 2.4089 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.1271 1.2949 1.6677 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1077 1.3575 0.3277 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.9701 0.5198 -0.2737 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9409 -0.1455 0.4484 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7907 -0.6904 -0.5239 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3069 -0.3603 -1.7159 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2315 0.3902 -1.5764 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5572 1.0154 -2.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 0.7677 -2.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -0.7497 -2.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8415 -0.7549 -1.6044 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7801 0.0657 -0.1262 C 0 0 0 0 0 2 0 0 0 0 0 0 3.0538 -0.6740 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 -0.4210 2.1511 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8681 -0.0784 2.6771 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1204 -0.6372 2.6953 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5593 -1.4148 2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5820 -0.8034 3.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4032 1.8661 2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5852 -1.2966 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 -0.6289 -2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 2.1311 -2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 0.6324 -3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3269 1.4996 -1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 1.0961 -3.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 -1.3391 -3.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 -1.2310 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 -0.1261 -2.3378 H 0 0 0 0 0 15 0 0 0 0 0 0 2.1106 -1.8375 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 1.3977 -0.2117 H 0 0 0 0 0 15 0 0 0 0 0 0 0.5757 -0.1315 0.4352 H 0 0 0 0 0 15 0 0 0 0 0 0 3.9766 -0.2089 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 -1.8203 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0661 -0.6630 3.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 22 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 32 1 0 15 16 1 0 16 17 1 0 16 35 1 0 16 36 1 0 17 18 1 0 17 19 1 0 19 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 35 0 0 0 M V30 BEGIN ATOM M V30 1 N -3.741928 -0.844392 2.698385 0 M V30 2 C -2.962293 -0.119195 1.879764 0 VAL=3 M V30 3 N -1.960331 0.602377 2.408885 0 VAL=2 M V30 4 C -1.127059 1.294938 1.667748 0 VAL=3 M V30 5 N -1.107672 1.357492 0.327722 0 VAL=2 M V30 6 C -1.970053 0.519798 -0.273734 0 VAL=3 M V30 7 C -2.940924 -0.145456 0.448376 0 VAL=3 M V30 8 N -3.790680 -0.690423 -0.523915 0 M V30 9 C -3.306923 -0.360303 -1.715856 0 VAL=3 M V30 10 N -2.231480 0.390183 -1.576378 0 M V30 11 C -1.557224 1.015355 -2.658161 0 M V30 12 C 0.018418 0.767671 -2.574655 0 M V30 13 C 0.394277 -0.749720 -2.212544 0 M V30 14 C 1.841497 -0.754928 -1.604403 0 VAL=3 M V30 15 C 1.780143 0.065655 -0.126225 0 VAL=2 M V30 16 C 3.053789 -0.674045 0.616095 0 M V30 17 C 2.904977 -0.420990 2.151051 0 VAL=3 M V30 18 O 1.868055 -0.078399 2.677060 0 VAL=1 M V30 19 O 4.120358 -0.637242 2.695307 0 M V30 20 H -4.559338 -1.414751 2.377993 0 M V30 21 H -3.581967 -0.803405 3.686633 0 M V30 22 H -0.403211 1.866143 2.181974 0 M V30 23 H -4.585243 -1.296600 -0.257753 0 M V30 24 H -3.956172 -0.628897 -2.556002 0 M V30 25 H -1.785243 2.131146 -2.676696 0 M V30 26 H -2.066200 0.632407 -3.561835 0 M V30 27 H 0.326914 1.499569 -1.810434 0 M V30 28 H 0.362419 1.096126 -3.631700 0 M V30 29 H 0.328120 -1.339110 -3.140469 0 M V30 30 H -0.297247 -1.231049 -1.475769 0 M V30 31 H 2.533956 -0.126137 -2.337768 0 VAL=-1 M V30 32 H 2.110635 -1.837485 -1.540404 0 M V30 33 H 1.957913 1.397680 -0.211651 0 VAL=-1 M V30 34 H 0.575658 -0.131483 0.435234 0 VAL=-1 M V30 35 H 3.976641 -0.208931 0.305439 0 M V30 36 H 3.077759 -1.820255 0.427275 0 M V30 37 H 4.066138 -0.662993 3.695487 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 6 7 M V30 11 1 6 10 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 9 24 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 11 25 M V30 20 1 11 26 M V30 21 1 12 13 M V30 22 1 12 27 M V30 23 1 12 28 M V30 24 1 13 14 M V30 25 1 13 29 M V30 26 1 13 30 M V30 27 1 14 15 M V30 28 1 14 32 M V30 29 1 15 16 M V30 30 1 16 17 M V30 31 1 16 35 M V30 32 1 16 36 M V30 33 1 17 18 M V30 34 1 17 19 M V30 35 1 19 37 M V30 END BOND M V30 END CTAB M END [\V3000]

f7e1b6f6829ffcf9fb96c9716124f9ec4e662bbed1f87132cc0d67f48a85afef

[H]OC(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C2NC([H])NC(N([H])[H])C2N([H])C1[H]

[XYZ] 37 H18 C12 N5 O2 N -3.674 -1.048 2.629 C -2.854 -0.223 1.922 N -1.907 0.531 2.495 C -1.116 1.336 1.803 N -1.132 1.491 0.489 C -1.982 0.703 -0.126 C -2.917 -0.151 0.518 N -3.661 -0.727 -0.504 C -3.156 -0.307 -1.708 N -2.209 0.587 -1.519 C -1.358 1.153 -2.581 C 0.134 0.815 -2.405 C 0.408 -0.737 -2.449 C 1.743 -1.091 -1.699 C 1.580 -0.930 -0.183 C 2.955 -0.577 0.534 C 2.773 -0.211 1.995 O 1.829 0.425 2.427 O 3.823 -0.513 2.739 H -4.377 -1.653 2.161 H -3.740 -0.990 3.674 H -0.312 1.892 2.331 H -4.402 -1.439 -0.384 H -3.638 -0.617 -2.651 H -1.484 2.279 -2.567 H -1.752 0.849 -3.566 H 0.566 1.297 -1.527 H 0.580 1.308 -3.249 H 0.494 -1.132 -3.462 H -0.373 -1.326 -1.970 H 2.576 -0.460 -2.031 H 1.992 -2.160 -1.900 H 0.851 -0.032 -0.043 H 1.177 -1.930 0.272 H 3.423 0.396 0.118 H 3.712 -1.443 0.533 H 3.691 -0.076 3.610[\XYZ]

[V2000] ChemNLP 3D 37 38 0 0 0 0 0 0 0 0999 V2000 -3.6743 -1.0478 2.6292 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 -0.2228 1.9218 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9069 0.5311 2.4951 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.1157 1.3360 1.8027 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1320 1.4906 0.4891 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.9818 0.7032 -0.1256 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9168 -0.1515 0.5178 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6613 -0.7271 -0.5037 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1558 -0.3074 -1.7084 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2088 0.5874 -1.5189 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 1.1530 -2.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 0.8149 -2.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 -0.7374 -2.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 -1.0909 -1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5801 -0.9297 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 -0.5767 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7732 -0.2112 1.9952 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8291 0.4248 2.4266 O 0 0 0 0 0 1 0 0 0 0 0 0 3.8233 -0.5134 2.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3772 -1.6529 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7399 -0.9898 3.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3122 1.8917 2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4022 -1.4392 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6381 -0.6170 -2.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 2.2787 -2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7521 0.8486 -3.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5658 1.2966 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5797 1.3077 -3.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4939 -1.1322 -3.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 -1.3256 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 -0.4598 -2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9916 -2.1601 -1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 -0.0319 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1766 -1.9303 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 0.3961 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7124 -1.4432 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 -0.0762 3.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 22 1 0 5 6 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 8 23 1 0 9 10 1 0 9 24 1 0 10 11 1 0 11 12 1 0 11 25 1 0 11 26 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 33 1 0 15 34 1 0 16 17 1 0 16 35 1 0 16 36 1 0 17 18 1 0 17 19 1 0 19 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 38 0 0 0 M V30 BEGIN ATOM M V30 1 N -3.674302 -1.047830 2.629239 0 M V30 2 C -2.853929 -0.222770 1.921771 0 VAL=3 M V30 3 N -1.906947 0.531064 2.495059 0 VAL=2 M V30 4 C -1.115703 1.336025 1.802694 0 VAL=3 M V30 5 N -1.131958 1.490612 0.489136 0 VAL=2 M V30 6 C -1.981769 0.703161 -0.125636 0 VAL=3 M V30 7 C -2.916793 -0.151463 0.517820 0 VAL=3 M V30 8 N -3.661315 -0.727114 -0.503698 0 M V30 9 C -3.155788 -0.307400 -1.708444 0 VAL=3 M V30 10 N -2.208768 0.587352 -1.518932 0 M V30 11 C -1.358259 1.153033 -2.580620 0 M V30 12 C 0.133671 0.814901 -2.404884 0 M V30 13 C 0.408115 -0.737400 -2.448596 0 M V30 14 C 1.742582 -1.090855 -1.699054 0 M V30 15 C 1.580104 -0.929704 -0.182892 0 M V30 16 C 2.954987 -0.576666 0.534091 0 M V30 17 C 2.773239 -0.211228 1.995155 0 VAL=3 M V30 18 O 1.829091 0.424806 2.426596 0 VAL=1 M V30 19 O 3.823338 -0.513408 2.738806 0 M V30 20 H -4.377240 -1.652905 2.161241 0 M V30 21 H -3.739883 -0.989759 3.674217 0 M V30 22 H -0.312209 1.891657 2.331227 0 M V30 23 H -4.402160 -1.439159 -0.384001 0 M V30 24 H -3.638063 -0.617031 -2.650600 0 M V30 25 H -1.483853 2.278711 -2.566995 0 M V30 26 H -1.752122 0.848577 -3.565752 0 M V30 27 H 0.565794 1.296598 -1.526706 0 M V30 28 H 0.579650 1.307712 -3.248525 0 M V30 29 H 0.493884 -1.132170 -3.462171 0 M V30 30 H -0.372737 -1.325635 -1.969738 0 M V30 31 H 2.576125 -0.459848 -2.031125 0 M V30 32 H 1.991555 -2.160118 -1.899991 0 M V30 33 H 0.850558 -0.031926 -0.043102 0 M V30 34 H 1.176576 -1.930277 0.271848 0 M V30 35 H 3.423005 0.396146 0.117672 0 M V30 36 H 3.712351 -1.443246 0.532795 0 M V30 37 H 3.690961 -0.076151 3.610170 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 2 3 M V30 5 1 2 7 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 6 7 M V30 11 1 6 10 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 9 24 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 11 25 M V30 20 1 11 26 M V30 21 1 12 13 M V30 22 1 12 27 M V30 23 1 12 28 M V30 24 1 13 14 M V30 25 1 13 29 M V30 26 1 13 30 M V30 27 1 14 15 M V30 28 1 14 31 M V30 29 1 14 32 M V30 30 1 15 16 M V30 31 1 15 33 M V30 32 1 15 34 M V30 33 1 16 17 M V30 34 1 16 35 M V30 35 1 16 36 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 19 37 M V30 END BOND M V30 END CTAB M END [\V3000]

2222de452b1ca1551113a4b9381e20c88b0a61b2f607fb3b5a2c8569c4c49f0c

[H]OC1C([H])C(C2C([H])C([H])C(N([H])[H])C([H])C2[H])NC2NC(C([H])([H])[H])C([H])C([H])C21

[XYZ] 32 H13 C15 N3 O1 C -4.578 -2.575 -0.167 C -3.784 -1.301 -0.122 C -4.443 -0.052 -0.093 C -3.698 1.097 -0.051 C -2.294 0.989 -0.040 C -1.409 2.095 0.005 O -1.947 3.338 0.044 C -0.053 1.874 0.012 C 0.436 0.547 -0.028 C 1.871 0.238 -0.020 C 2.269 -1.100 0.118 C 3.602 -1.455 0.132 C 4.589 -0.472 -0.004 N 5.926 -0.813 0.051 C 4.206 0.866 -0.140 C 2.868 1.211 -0.150 N -0.380 -0.494 -0.065 C -1.711 -0.305 -0.072 N -2.477 -1.419 -0.112 H -5.226 -2.650 0.707 H -5.209 -2.598 -1.057 H -3.903 -3.429 -0.186 H -5.526 -0.017 -0.103 H -4.162 2.077 -0.027 H -1.259 4.016 0.075 H 0.625 2.718 0.056 H 1.504 -1.862 0.217 H 3.892 -2.494 0.245 H 6.561 -0.147 -0.359 H 6.136 -1.774 -0.167 H 4.967 1.633 -0.243 H 2.606 2.257 -0.270[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -4.5779 -2.5750 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7835 -1.3011 -0.1221 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4427 -0.0516 -0.0928 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6983 1.0968 -0.0514 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2935 0.9891 -0.0402 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4087 2.0953 0.0053 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9470 3.3376 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 1.8744 0.0118 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4359 0.5468 -0.0276 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8705 0.2377 -0.0200 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2695 -1.0998 0.1183 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6020 -1.4545 0.1319 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5890 -0.4721 -0.0039 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9259 -0.8132 0.0506 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2065 0.8658 -0.1400 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8677 1.2112 -0.1497 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3799 -0.4937 -0.0646 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.7110 -0.3052 -0.0719 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4774 -1.4189 -0.1120 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.2257 -2.6497 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 -2.5976 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9031 -3.4293 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5259 -0.0169 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1623 2.0766 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 4.0165 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6254 2.7180 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 -1.8620 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -2.4937 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 -0.1473 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1364 -1.7736 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 1.6328 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 2.2566 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 24 1 0 5 6 1 0 5 18 1 0 6 7 1 0 6 8 1 0 7 25 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 14 29 1 0 14 30 1 0 15 16 1 0 15 31 1 0 16 32 1 0 17 18 1 0 18 19 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.577920 -2.574997 -0.167367 0 M V30 2 C -3.783511 -1.301100 -0.122118 0 VAL=3 M V30 3 C -4.442659 -0.051604 -0.092831 0 VAL=3 M V30 4 C -3.698286 1.096751 -0.051395 0 VAL=3 M V30 5 C -2.293529 0.989136 -0.040152 0 VAL=3 M V30 6 C -1.408692 2.095348 0.005290 0 VAL=3 M V30 7 O -1.946999 3.337605 0.043984 0 M V30 8 C -0.052998 1.874433 0.011831 0 VAL=3 M V30 9 C 0.435870 0.546801 -0.027561 0 VAL=3 M V30 10 C 1.870540 0.237750 -0.020001 0 VAL=3 M V30 11 C 2.269487 -1.099825 0.118267 0 VAL=3 M V30 12 C 3.602047 -1.454547 0.131859 0 VAL=3 M V30 13 C 4.588952 -0.472099 -0.003927 0 VAL=3 M V30 14 N 5.925937 -0.813232 0.050639 0 M V30 15 C 4.206456 0.865779 -0.139968 0 VAL=3 M V30 16 C 2.867677 1.211176 -0.149720 0 VAL=3 M V30 17 N -0.379858 -0.493666 -0.064615 0 VAL=2 M V30 18 C -1.711004 -0.305228 -0.071917 0 VAL=3 M V30 19 N -2.477437 -1.418925 -0.112011 0 VAL=2 M V30 20 H -5.225724 -2.649703 0.707268 0 M V30 21 H -5.208746 -2.597592 -1.057251 0 M V30 22 H -3.903103 -3.429315 -0.186118 0 M V30 23 H -5.525855 -0.016859 -0.103151 0 M V30 24 H -4.162315 2.076625 -0.027376 0 M V30 25 H -1.259004 4.016462 0.075184 0 M V30 26 H 0.625370 2.718023 0.056450 0 M V30 27 H 1.503955 -1.862025 0.217271 0 M V30 28 H 3.891732 -2.493686 0.245040 0 M V30 29 H 6.560700 -0.147330 -0.358832 0 M V30 30 H 6.136425 -1.773607 -0.167193 0 M V30 31 H 4.966737 1.632849 -0.242908 0 M V30 32 H 2.605756 2.256602 -0.270218 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 3 4 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 24 M V30 11 1 5 6 M V30 12 1 5 18 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 7 25 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 17 M V30 20 1 10 11 M V30 21 1 10 16 M V30 22 1 11 12 M V30 23 1 11 27 M V30 24 1 12 13 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 15 M V30 28 1 14 29 M V30 29 1 14 30 M V30 30 1 15 16 M V30 31 1 15 31 M V30 32 1 16 32 M V30 33 1 17 18 M V30 34 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

73bf4a9865877315233434b3a0663665c9b2236a3fc36664c31f4c75683ac530

[H]OC1C([H])C(C2C([H])C([H])C(N([H])[H])C([H])C2[H])NC2NC(C([H])([H])[H])C([H])C([H])C21

[XYZ] 32 H13 C15 N3 O1 C -4.561 -2.534 -0.396 C -3.823 -1.218 -0.275 C -4.581 -0.106 0.115 C -3.728 0.972 0.336 C -2.351 0.926 0.158 C -1.410 1.998 0.167 O -1.858 3.362 0.149 C -0.034 1.759 0.004 C 0.463 0.454 -0.136 C 1.906 0.296 -0.099 C 2.221 -0.895 0.516 C 3.556 -1.201 0.721 C 4.614 -0.485 0.076 N 5.936 -0.845 0.044 C 4.301 0.766 -0.544 C 2.919 1.105 -0.576 N -0.411 -0.512 -0.290 C -1.716 -0.255 -0.299 N -2.534 -1.352 -0.469 H -4.276 -3.176 0.429 H -5.615 -2.282 -0.270 H -4.345 -3.020 -1.326 H -5.665 -0.056 0.385 H -4.155 1.875 0.784 H -1.008 3.816 0.222 H 0.668 2.649 -0.053 H 1.520 -1.399 1.233 H 3.790 -2.094 1.351 H 6.636 -0.150 -0.168 H 6.390 -1.731 0.160 H 5.136 1.483 -0.923 H 2.714 2.075 -1.056[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -4.5608 -2.5336 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8234 -1.2178 -0.2747 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5807 -0.1063 0.1145 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7282 0.9717 0.3362 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3508 0.9256 0.1583 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4097 1.9981 0.1666 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8576 3.3622 0.1491 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0339 1.7586 0.0038 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4630 0.4542 -0.1361 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9061 0.2964 -0.0989 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2209 -0.8950 0.5164 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5565 -1.2012 0.7207 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6142 -0.4846 0.0763 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9361 -0.8451 0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3013 0.7663 -0.5437 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9191 1.1048 -0.5757 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4105 -0.5116 -0.2898 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.7163 -0.2546 -0.2990 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5339 -1.3516 -0.4687 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.2760 -3.1756 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6155 -2.2824 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3447 -3.0200 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6647 -0.0561 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1552 1.8754 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0076 3.8164 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 2.6487 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 -1.3986 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7895 -2.0937 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6355 -0.1501 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3904 -1.7306 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1356 1.4832 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 2.0751 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 24 1 0 5 6 1 0 5 18 1 0 6 7 1 0 6 8 1 0 7 25 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 14 29 1 0 14 30 1 0 15 16 1 0 15 31 1 0 16 32 1 0 17 18 1 0 18 19 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.560831 -2.533592 -0.395808 0 M V30 2 C -3.823396 -1.217833 -0.274700 0 VAL=3 M V30 3 C -4.580700 -0.106327 0.114547 0 VAL=3 M V30 4 C -3.728237 0.971666 0.336242 0 VAL=3 M V30 5 C -2.350760 0.925576 0.158347 0 VAL=3 M V30 6 C -1.409714 1.998143 0.166630 0 VAL=3 M V30 7 O -1.857585 3.362198 0.149150 0 M V30 8 C -0.033935 1.758610 0.003777 0 VAL=3 M V30 9 C 0.462995 0.454209 -0.136060 0 VAL=3 M V30 10 C 1.906135 0.296417 -0.098936 0 VAL=3 M V30 11 C 2.220881 -0.895042 0.516406 0 VAL=3 M V30 12 C 3.556486 -1.201152 0.720653 0 VAL=3 M V30 13 C 4.614236 -0.484564 0.076261 0 VAL=3 M V30 14 N 5.936057 -0.845067 0.043769 0 M V30 15 C 4.301309 0.766346 -0.543718 0 VAL=3 M V30 16 C 2.919113 1.104818 -0.575713 0 VAL=3 M V30 17 N -0.410503 -0.511618 -0.289764 0 VAL=2 M V30 18 C -1.716285 -0.254614 -0.298973 0 VAL=3 M V30 19 N -2.533862 -1.351635 -0.468716 0 VAL=2 M V30 20 H -4.276017 -3.175559 0.429325 0 M V30 21 H -5.615467 -2.282369 -0.269932 0 M V30 22 H -4.344700 -3.019960 -1.325569 0 M V30 23 H -5.664685 -0.056119 0.385470 0 M V30 24 H -4.155152 1.875400 0.783637 0 M V30 25 H -1.007583 3.816434 0.221632 0 M V30 26 H 0.668381 2.648717 -0.052929 0 M V30 27 H 1.519752 -1.398557 1.232664 0 M V30 28 H 3.789506 -2.093700 1.350779 0 M V30 29 H 6.635504 -0.150087 -0.167515 0 M V30 30 H 6.390364 -1.730594 0.160181 0 M V30 31 H 5.135562 1.483183 -0.922840 0 M V30 32 H 2.714121 2.075113 -1.056213 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 3 4 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 24 M V30 11 1 5 6 M V30 12 1 5 18 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 7 25 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 17 M V30 20 1 10 11 M V30 21 1 10 16 M V30 22 1 11 12 M V30 23 1 11 27 M V30 24 1 12 13 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 15 M V30 28 1 14 29 M V30 29 1 14 30 M V30 30 1 15 16 M V30 31 1 15 31 M V30 32 1 16 32 M V30 33 1 17 18 M V30 34 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

cb685f3dd97ffa5e4183970e63de6053baffc0c7f0bd6bc684909c6d88ccc067

[H]OC1C([H])C(C2C([H])C([H])C(N([H])[H])C([H])C2[H])NC2NC(C([H])([H])[H])C([H])C([H])C21

[XYZ] 32 H13 C15 N3 O1 C -4.554 -2.364 0.637 C -3.793 -1.250 0.052 C -4.419 0.046 -0.211 C -3.652 1.141 -0.510 C -2.226 0.916 -0.504 C -1.416 2.045 -0.017 O -1.811 3.237 0.517 C -0.074 1.732 0.132 C 0.406 0.482 -0.214 C 1.899 0.161 -0.024 C 2.341 -1.152 -0.112 C 3.677 -1.407 0.197 C 4.534 -0.354 0.217 N 5.898 -0.698 0.234 C 4.131 0.973 -0.205 C 2.779 1.254 -0.148 N -0.392 -0.528 -0.477 C -1.722 -0.408 -0.477 N -2.553 -1.475 -0.322 H -4.339 -2.474 1.708 H -5.618 -2.172 0.742 H -4.222 -3.210 0.153 H -5.493 0.225 0.105 H -3.962 2.170 -0.377 H -1.931 3.196 1.478 H 0.470 2.573 0.514 H 1.795 -2.041 0.004 H 4.079 -2.430 -0.034 H 5.975 -1.353 -0.511 H 5.994 -1.390 0.968 H 4.889 1.792 -0.208 H 2.333 2.243 -0.310[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -4.5544 -2.3645 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7926 -1.2498 0.0522 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4189 0.0458 -0.2105 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6524 1.1414 -0.5103 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2256 0.9155 -0.5038 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4158 2.0446 -0.0168 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8105 3.2368 0.5173 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0738 1.7321 0.1320 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4064 0.4822 -0.2140 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8988 0.1608 -0.0240 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3408 -1.1523 -0.1122 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6770 -1.4072 0.1968 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5341 -0.3540 0.2168 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8980 -0.6977 0.2335 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.9727 -0.2048 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7791 1.2535 -0.1481 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3916 -0.5281 -0.4765 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.7220 -0.4079 -0.4768 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5526 -1.4749 -0.3223 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.3394 -2.4737 1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6180 -2.1717 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 -3.2095 0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4928 0.2253 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9616 2.1704 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9309 3.1957 1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4698 2.5728 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 -2.0405 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0786 -2.4300 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9748 -1.3530 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9938 -1.3897 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8892 1.7917 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 2.2429 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 24 1 0 5 6 1 0 5 18 1 0 6 7 1 0 6 8 1 0 7 25 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 14 29 1 0 14 30 1 0 15 16 1 0 15 31 1 0 16 32 1 0 17 18 1 0 18 19 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.554416 -2.364475 0.637210 0 M V30 2 C -3.792597 -1.249779 0.052183 0 VAL=3 M V30 3 C -4.418901 0.045773 -0.210536 0 VAL=3 M V30 4 C -3.652372 1.141353 -0.510260 0 VAL=3 M V30 5 C -2.225577 0.915517 -0.503824 0 VAL=3 M V30 6 C -1.415783 2.044598 -0.016757 0 VAL=3 M V30 7 O -1.810518 3.236846 0.517315 0 M V30 8 C -0.073781 1.732094 0.132002 0 VAL=3 M V30 9 C 0.406387 0.482244 -0.214040 0 VAL=3 M V30 10 C 1.898768 0.160758 -0.023965 0 VAL=3 M V30 11 C 2.340829 -1.152324 -0.112230 0 VAL=3 M V30 12 C 3.677047 -1.407193 0.196775 0 VAL=3 M V30 13 C 4.534137 -0.354013 0.216810 0 VAL=3 M V30 14 N 5.897957 -0.697671 0.233505 0 M V30 15 C 4.130649 0.972742 -0.204830 0 VAL=3 M V30 16 C 2.779117 1.253506 -0.148146 0 VAL=3 M V30 17 N -0.391599 -0.528057 -0.476541 0 VAL=2 M V30 18 C -1.722007 -0.407884 -0.476841 0 VAL=3 M V30 19 N -2.552560 -1.474874 -0.322293 0 VAL=2 M V30 20 H -4.339373 -2.473674 1.707858 0 M V30 21 H -5.617962 -2.171690 0.742474 0 M V30 22 H -4.221997 -3.209547 0.153342 0 M V30 23 H -5.492765 0.225286 0.105353 0 M V30 24 H -3.961595 2.170374 -0.376798 0 M V30 25 H -1.930919 3.195734 1.477683 0 M V30 26 H 0.469820 2.572847 0.514067 0 M V30 27 H 1.795482 -2.040527 0.004405 0 M V30 28 H 4.078642 -2.430032 -0.034497 0 M V30 29 H 5.974753 -1.353031 -0.510847 0 M V30 30 H 5.993757 -1.389715 0.967746 0 M V30 31 H 4.889156 1.791727 -0.207514 0 M V30 32 H 2.332798 2.242882 -0.309671 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 3 4 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 24 M V30 11 1 5 6 M V30 12 1 5 18 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 7 25 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 17 M V30 20 1 10 11 M V30 21 1 10 16 M V30 22 1 11 12 M V30 23 1 11 27 M V30 24 1 12 13 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 15 M V30 28 1 14 29 M V30 29 1 14 30 M V30 30 1 15 16 M V30 31 1 15 31 M V30 32 1 16 32 M V30 33 1 17 18 M V30 34 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

661031af3a73a22a6a529fd2eb830fa11484b9116c7d9b43d8a3689d5ad721f3

[H]OC1C([H])C(C2C([H])C([H])C(N([H])[H])C([H])C2[H])NC2NC(C([H])([H])[H])C([H])C([H])C21

[XYZ] 32 H13 C15 N3 O1 C -4.708 -2.394 0.316 C -3.806 -1.248 -0.093 C -4.356 0.011 -0.305 C -3.475 1.096 -0.468 C -2.111 0.855 -0.421 C -1.321 2.011 -0.237 O -1.874 3.296 -0.381 C 0.006 1.826 0.077 C 0.399 0.455 0.340 C 1.811 0.066 0.431 C 2.183 -1.158 -0.149 C 3.508 -1.291 -0.559 C 4.526 -0.348 -0.178 N 5.830 -0.448 -0.549 C 4.126 0.785 0.540 C 2.809 0.970 0.773 N -0.379 -0.529 0.302 C -1.675 -0.396 0.028 N -2.472 -1.477 0.005 H -5.265 -2.067 1.231 H -5.386 -2.604 -0.456 H -4.163 -3.320 0.542 H -5.410 0.237 -0.414 H -3.805 2.118 -0.513 H -1.071 3.871 -0.387 H 0.748 2.737 0.040 H 1.481 -1.976 -0.407 H 3.849 -2.175 -1.179 H 6.401 0.381 -0.486 H 6.024 -1.104 -1.270 H 4.767 1.590 0.864 H 2.397 1.893 1.181[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -4.7081 -2.3945 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8056 -1.2476 -0.0932 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3562 0.0109 -0.3051 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4748 1.0955 -0.4682 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1106 0.8548 -0.4213 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3208 2.0108 -0.2373 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8738 3.2955 -0.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 1.8263 0.0772 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3992 0.4553 0.3400 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8105 0.0664 0.4311 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1828 -1.1577 -0.1491 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5081 -1.2911 -0.5591 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5264 -0.3476 -0.1777 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8301 -0.4475 -0.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1258 0.7850 0.5401 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8087 0.9704 0.7727 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3787 -0.5289 0.3018 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.6754 -0.3963 0.0283 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4721 -1.4770 0.0046 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.2651 -2.0666 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3865 -2.6036 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1634 -3.3200 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4097 0.2365 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8045 2.1182 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0711 3.8707 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 2.7370 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 -1.9759 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8489 -2.1750 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4013 0.3813 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0242 -1.1036 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7669 1.5895 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 1.8930 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 24 1 0 5 6 1 0 5 18 1 0 6 7 1 0 6 8 1 0 7 25 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 14 29 1 0 14 30 1 0 15 16 1 0 15 31 1 0 16 32 1 0 17 18 1 0 18 19 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.708117 -2.394469 0.315925 0 M V30 2 C -3.805577 -1.247590 -0.093169 0 VAL=3 M V30 3 C -4.356224 0.010883 -0.305094 0 VAL=3 M V30 4 C -3.474813 1.095536 -0.468250 0 VAL=3 M V30 5 C -2.110592 0.854848 -0.421342 0 VAL=3 M V30 6 C -1.320799 2.010841 -0.237313 0 VAL=3 M V30 7 O -1.873815 3.295503 -0.380959 0 M V30 8 C 0.006073 1.826324 0.077179 0 VAL=3 M V30 9 C 0.399157 0.455257 0.340037 0 VAL=3 M V30 10 C 1.810522 0.066425 0.431072 0 VAL=3 M V30 11 C 2.182802 -1.157715 -0.149087 0 VAL=3 M V30 12 C 3.508087 -1.291092 -0.559060 0 VAL=3 M V30 13 C 4.526372 -0.347581 -0.177665 0 VAL=3 M V30 14 N 5.830111 -0.447507 -0.549018 0 M V30 15 C 4.125758 0.785010 0.540078 0 VAL=3 M V30 16 C 2.808679 0.970392 0.772734 0 VAL=3 M V30 17 N -0.378696 -0.528851 0.301819 0 VAL=2 M V30 18 C -1.675385 -0.396295 0.028301 0 VAL=3 M V30 19 N -2.472061 -1.477002 0.004607 0 VAL=2 M V30 20 H -5.265109 -2.066568 1.231143 0 M V30 21 H -5.386470 -2.603559 -0.456184 0 M V30 22 H -4.163376 -3.320042 0.542032 0 M V30 23 H -5.409696 0.236508 -0.413570 0 M V30 24 H -3.804533 2.118231 -0.513252 0 M V30 25 H -1.071097 3.870700 -0.387182 0 M V30 26 H 0.747947 2.736961 0.040066 0 M V30 27 H 1.480712 -1.975885 -0.406827 0 M V30 28 H 3.848898 -2.174954 -1.179371 0 M V30 29 H 6.401307 0.381251 -0.486107 0 M V30 30 H 6.024159 -1.103574 -1.270239 0 M V30 31 H 4.766925 1.589501 0.863688 0 M V30 32 H 2.396790 1.893031 1.180886 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 3 4 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 24 M V30 11 1 5 6 M V30 12 1 5 18 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 7 25 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 17 M V30 20 1 10 11 M V30 21 1 10 16 M V30 22 1 11 12 M V30 23 1 11 27 M V30 24 1 12 13 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 15 M V30 28 1 14 29 M V30 29 1 14 30 M V30 30 1 15 16 M V30 31 1 15 31 M V30 32 1 16 32 M V30 33 1 17 18 M V30 34 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

dcf138645b40cd37d4708d445290316227fec79f5a8e2dcb1e742a5f753e5b70

[H].[H].[H].[H].[H].[H]OC1C([H])C(C2CCC(N([H])[H])C([H])C2[H])NC2NC(C)C([H])C([H])C21

[XYZ] 32 H13 C15 N3 O1 C -4.482 -2.617 -0.238 C -3.777 -1.300 0.106 C -4.368 -0.085 0.200 C -3.670 1.066 0.175 C -2.272 1.027 -0.024 C -1.427 2.145 -0.265 O -2.047 3.341 -0.201 C -0.072 1.915 -0.259 C 0.455 0.578 -0.166 C 1.825 0.237 -0.103 C 2.207 -1.126 -0.374 C 3.537 -1.509 -0.419 C 4.583 -0.505 0.081 N 5.942 -0.907 0.311 C 4.241 0.890 0.318 C 2.859 1.221 0.208 N -0.388 -0.448 -0.087 C -1.697 -0.232 -0.038 N -2.438 -1.396 0.112 H -5.720 -2.707 0.200 H -4.503 -2.722 -1.597 H -3.788 -3.506 0.284 H -5.415 0.015 0.199 H -4.263 1.994 0.344 H -1.389 4.030 -0.383 H 0.614 2.742 -0.246 H 1.454 -1.909 -0.671 H 3.799 -2.613 -0.667 H 6.706 -0.184 0.284 H 6.022 -1.776 -0.481 H 5.009 1.775 0.617 H 2.592 2.336 0.603[\XYZ]

[V2000] ChemNLP 3D 32 29 0 0 0 0 0 0 0 0999 V2000 -4.4825 -2.6167 -0.2381 C 0 0 0 0 0 1 0 0 0 0 0 0 -3.7772 -1.3003 0.1063 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3675 -0.0846 0.2001 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6700 1.0662 0.1751 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2721 1.0271 -0.0243 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4270 2.1448 -0.2650 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0474 3.3408 -0.2014 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0718 1.9154 -0.2592 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4550 0.5775 -0.1656 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8248 0.2368 -0.1026 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2068 -1.1255 -0.3739 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5365 -1.5092 -0.4195 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5831 -0.5048 0.0814 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9420 -0.9074 0.3105 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2405 0.8900 0.3178 C 0 0 0 0 0 2 0 0 0 0 0 0 2.8592 1.2207 0.2084 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.3877 -0.4479 -0.0873 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.6968 -0.2324 -0.0379 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4376 -1.3963 0.1118 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.7200 -2.7073 0.1996 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.5031 -2.7222 -1.5969 H 0 0 0 0 0 15 0 0 0 0 0 0 -3.7884 -3.5062 0.2843 H 0 0 0 0 0 15 0 0 0 0 0 0 -5.4152 0.0149 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2634 1.9943 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 4.0299 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6137 2.7423 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 -1.9095 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7987 -2.6130 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7056 -0.1835 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0222 -1.7757 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 1.7747 0.6168 H 0 0 0 0 0 15 0 0 0 0 0 0 2.5922 2.3356 0.6035 H 0 0 0 0 0 15 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 24 1 0 5 6 1 0 5 18 1 0 6 7 1 0 6 8 1 0 7 25 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 14 29 1 0 14 30 1 0 15 16 1 0 17 18 1 0 18 19 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 29 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.482487 -2.616703 -0.238101 0 VAL=1 M V30 2 C -3.777219 -1.300300 0.106304 0 VAL=3 M V30 3 C -4.367517 -0.084588 0.200081 0 VAL=3 M V30 4 C -3.669985 1.066214 0.175128 0 VAL=3 M V30 5 C -2.272145 1.027074 -0.024294 0 VAL=3 M V30 6 C -1.427026 2.144797 -0.265039 0 VAL=3 M V30 7 O -2.047403 3.340818 -0.201378 0 M V30 8 C -0.071755 1.915390 -0.259163 0 VAL=3 M V30 9 C 0.455014 0.577504 -0.165624 0 VAL=3 M V30 10 C 1.824750 0.236825 -0.102579 0 VAL=3 M V30 11 C 2.206831 -1.125546 -0.373867 0 VAL=3 M V30 12 C 3.536535 -1.509177 -0.419500 0 VAL=3 M V30 13 C 4.583050 -0.504822 0.081352 0 VAL=3 M V30 14 N 5.941970 -0.907409 0.310549 0 M V30 15 C 4.240537 0.890036 0.317842 0 VAL=2 M V30 16 C 2.859179 1.220684 0.208438 0 VAL=2 M V30 17 N -0.387716 -0.447923 -0.087270 0 VAL=2 M V30 18 C -1.696824 -0.232351 -0.037852 0 VAL=3 M V30 19 N -2.437642 -1.396255 0.111836 0 VAL=2 M V30 20 H -5.720001 -2.707322 0.199569 0 VAL=-1 M V30 21 H -4.503078 -2.722178 -1.596930 0 VAL=-1 M V30 22 H -3.788397 -3.506181 0.284290 0 VAL=-1 M V30 23 H -5.415163 0.014921 0.199321 0 M V30 24 H -4.263399 1.994261 0.343999 0 M V30 25 H -1.389379 4.029905 -0.383475 0 M V30 26 H 0.613721 2.742281 -0.245916 0 M V30 27 H 1.454292 -1.909462 -0.671028 0 M V30 28 H 3.798686 -2.613042 -0.667167 0 M V30 29 H 6.705597 -0.183537 0.284497 0 M V30 30 H 6.022214 -1.775710 -0.481100 0 M V30 31 H 5.009355 1.774734 0.616814 0 VAL=-1 M V30 32 H 2.592207 2.335604 0.603462 0 VAL=-1 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 19 M V30 4 1 3 4 M V30 5 1 3 23 M V30 6 1 4 5 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 18 M V30 10 1 6 7 M V30 11 1 6 8 M V30 12 1 7 25 M V30 13 1 8 9 M V30 14 1 8 26 M V30 15 1 9 10 M V30 16 1 9 17 M V30 17 1 10 11 M V30 18 1 10 16 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 15 M V30 25 1 14 29 M V30 26 1 14 30 M V30 27 1 15 16 M V30 28 1 17 18 M V30 29 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

3fa227c6d6b5ef76b331edae6a8d30eaa360c29e41a734d62ffd3e0d1d1d66b7

[H]OC1C([H])C(C2C([H])C([H])C(N([H])[H])C([H])C2[H])NC2NC(C([H])([H])[H])C([H])C([H])C21

[XYZ] 32 H13 C15 N3 O1 C -4.608 -2.545 -0.188 C -3.800 -1.275 -0.121 C -4.454 -0.024 -0.299 C -3.740 1.107 -0.299 C -2.320 0.971 -0.046 C -1.427 2.047 -0.018 O -1.950 3.312 -0.086 C -0.056 1.876 -0.023 C 0.448 0.548 0.106 C 1.887 0.243 0.094 C 2.308 -1.094 0.003 C 3.643 -1.516 -0.095 C 4.639 -0.509 -0.091 N 5.974 -0.773 -0.146 C 4.231 0.842 0.038 C 2.881 1.232 0.075 N -0.448 -0.456 0.203 C -1.755 -0.305 0.143 N -2.491 -1.433 0.123 H -5.082 -2.817 0.792 H -5.296 -2.450 -0.999 H -3.848 -3.351 -0.373 H -5.534 -0.095 -0.400 H -4.199 2.052 -0.284 H -1.328 4.010 0.161 H 0.652 2.738 -0.125 H 1.586 -1.923 0.019 H 3.883 -2.565 -0.100 H 6.673 0.087 -0.201 H 6.266 -1.638 -0.685 H 5.012 1.581 -0.038 H 2.710 2.347 0.155[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -4.6083 -2.5452 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 -1.2754 -0.1212 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4545 -0.0241 -0.2991 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7399 1.1074 -0.2993 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3196 0.9705 -0.0458 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4271 2.0467 -0.0183 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9499 3.3124 -0.0859 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 1.8757 -0.0231 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4477 0.5483 0.1055 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8865 0.2431 0.0941 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3078 -1.0938 0.0032 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6427 -1.5159 -0.0947 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6385 -0.5091 -0.0914 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9739 -0.7733 -0.1461 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2314 0.8418 0.0380 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8815 1.2319 0.0747 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4483 -0.4560 0.2028 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.7555 -0.3054 0.1430 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4908 -1.4326 0.1229 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.0820 -2.8170 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2960 -2.4504 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8483 -3.3512 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5340 -0.0954 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1994 2.0516 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 4.0100 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6519 2.7380 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 -1.9232 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 -2.5655 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6733 0.0870 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2662 -1.6379 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0118 1.5805 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7099 2.3465 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 24 1 0 5 6 1 0 5 18 1 0 6 7 1 0 6 8 1 0 7 25 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 14 29 1 0 14 30 1 0 15 16 1 0 15 31 1 0 16 32 1 0 17 18 1 0 18 19 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.608284 -2.545175 -0.187720 0 M V30 2 C -3.800452 -1.275392 -0.121172 0 VAL=3 M V30 3 C -4.454489 -0.024080 -0.299071 0 VAL=3 M V30 4 C -3.739889 1.107358 -0.299266 0 VAL=3 M V30 5 C -2.319630 0.970537 -0.045804 0 VAL=3 M V30 6 C -1.427058 2.046708 -0.018338 0 VAL=3 M V30 7 O -1.949850 3.312354 -0.085867 0 M V30 8 C -0.055954 1.875687 -0.023082 0 VAL=3 M V30 9 C 0.447694 0.548251 0.105500 0 VAL=3 M V30 10 C 1.886511 0.243056 0.094123 0 VAL=3 M V30 11 C 2.307758 -1.093827 0.003214 0 VAL=3 M V30 12 C 3.642667 -1.515888 -0.094747 0 VAL=3 M V30 13 C 4.638520 -0.509125 -0.091401 0 VAL=3 M V30 14 N 5.973930 -0.773264 -0.146086 0 M V30 15 C 4.231397 0.841792 0.038040 0 VAL=3 M V30 16 C 2.881476 1.231866 0.074683 0 VAL=3 M V30 17 N -0.448304 -0.455976 0.202758 0 VAL=2 M V30 18 C -1.755488 -0.305366 0.143050 0 VAL=3 M V30 19 N -2.490829 -1.432574 0.122929 0 VAL=2 M V30 20 H -5.081973 -2.816996 0.792099 0 M V30 21 H -5.295983 -2.450410 -0.998953 0 M V30 22 H -3.848276 -3.351158 -0.373227 0 M V30 23 H -5.534016 -0.095429 -0.399961 0 M V30 24 H -4.199396 2.051619 -0.283676 0 M V30 25 H -1.328313 4.010047 0.160720 0 M V30 26 H 0.651897 2.737957 -0.124621 0 M V30 27 H 1.585628 -1.923193 0.018956 0 M V30 28 H 3.882723 -2.565457 -0.099732 0 M V30 29 H 6.673339 0.086962 -0.201278 0 M V30 30 H 6.266249 -1.637884 -0.685492 0 M V30 31 H 5.011758 1.580519 -0.038043 0 M V30 32 H 2.709867 2.346522 0.154766 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 3 4 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 24 M V30 11 1 5 6 M V30 12 1 5 18 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 7 25 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 17 M V30 20 1 10 11 M V30 21 1 10 16 M V30 22 1 11 12 M V30 23 1 11 27 M V30 24 1 12 13 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 15 M V30 28 1 14 29 M V30 29 1 14 30 M V30 30 1 15 16 M V30 31 1 15 31 M V30 32 1 16 32 M V30 33 1 17 18 M V30 34 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

54476991f7523a67950fd64c901a574afe96ba53a4ea65b6f532d92272017696

[H].[H]OC1C([H])C(C2C([H])C([H])C(N([H])[H])C([H])C2[H])NC2NC(C([H])[H])C([H])C([H])C21

[XYZ] 32 H13 C15 N3 O1 C -4.587 -2.525 -0.181 C -3.788 -1.288 -0.158 C -4.436 -0.032 -0.242 C -3.696 1.130 -0.211 C -2.303 0.965 -0.046 C -1.376 2.071 0.129 O -1.856 3.326 0.210 C -0.023 1.834 0.170 C 0.424 0.498 0.001 C 1.843 0.235 -0.047 C 2.245 -1.105 0.207 C 3.563 -1.413 0.278 C 4.591 -0.467 0.002 N 5.930 -0.690 0.095 C 4.182 0.845 -0.392 C 2.834 1.195 -0.428 N -0.392 -0.530 0.041 C -1.711 -0.340 -0.038 N -2.486 -1.450 -0.106 H -5.587 -2.433 0.417 H -4.866 -2.713 -1.341 H -3.968 -3.401 0.133 H -5.538 -0.084 -0.221 H -4.096 2.165 -0.281 H -1.116 3.938 0.274 H 0.656 2.689 0.242 H 1.512 -1.911 0.365 H 3.893 -2.445 0.546 H 6.541 -0.119 -0.487 H 6.185 -1.691 0.019 H 4.901 1.592 -0.820 H 2.586 2.207 -0.748[\XYZ]

[V2000] ChemNLP 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -4.5871 -2.5252 -0.1808 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7882 -1.2875 -0.1576 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4355 -0.0324 -0.2417 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6961 1.1298 -0.2111 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3028 0.9653 -0.0459 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3765 2.0710 0.1291 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8558 3.3257 0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0233 1.8338 0.1696 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4241 0.4983 0.0008 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8433 0.2345 -0.0467 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2447 -1.1049 0.2065 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5634 -1.4125 0.2781 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5913 -0.4671 0.0021 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9297 -0.6899 0.0945 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1823 0.8452 -0.3920 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8340 1.1948 -0.4283 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3917 -0.5301 0.0413 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.7112 -0.3401 -0.0377 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4862 -1.4496 -0.1062 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.5867 -2.4334 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8665 -2.7134 -1.3413 H 0 0 0 0 0 15 0 0 0 0 0 0 -3.9676 -3.4012 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5376 -0.0842 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0962 2.1649 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1162 3.9379 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 2.6888 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5122 -1.9108 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8927 -2.4453 0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5410 -0.1195 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1855 -1.6914 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9013 1.5917 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 2.2065 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 24 1 0 5 6 1 0 5 18 1 0 6 7 1 0 6 8 1 0 7 25 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 14 29 1 0 14 30 1 0 15 16 1 0 15 31 1 0 16 32 1 0 17 18 1 0 18 19 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 33 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.587143 -2.525206 -0.180810 0 VAL=3 M V30 2 C -3.788160 -1.287518 -0.157646 0 VAL=3 M V30 3 C -4.435542 -0.032369 -0.241695 0 VAL=3 M V30 4 C -3.696106 1.129818 -0.211142 0 VAL=3 M V30 5 C -2.302795 0.965270 -0.045928 0 VAL=3 M V30 6 C -1.376468 2.071027 0.129125 0 VAL=3 M V30 7 O -1.855795 3.325728 0.209950 0 M V30 8 C -0.023303 1.833814 0.169618 0 VAL=3 M V30 9 C 0.424079 0.498253 0.000841 0 VAL=3 M V30 10 C 1.843310 0.234504 -0.046747 0 VAL=3 M V30 11 C 2.244718 -1.104855 0.206530 0 VAL=3 M V30 12 C 3.563449 -1.412528 0.278063 0 VAL=3 M V30 13 C 4.591276 -0.467090 0.002063 0 VAL=3 M V30 14 N 5.929662 -0.689884 0.094541 0 M V30 15 C 4.182338 0.845169 -0.391999 0 VAL=3 M V30 16 C 2.834041 1.194787 -0.428326 0 VAL=3 M V30 17 N -0.391722 -0.530134 0.041282 0 VAL=2 M V30 18 C -1.711249 -0.340118 -0.037737 0 VAL=3 M V30 19 N -2.486218 -1.449570 -0.106238 0 VAL=2 M V30 20 H -5.586733 -2.433398 0.417164 0 M V30 21 H -4.866461 -2.713365 -1.341253 0 VAL=-1 M V30 22 H -3.967628 -3.401188 0.133297 0 M V30 23 H -5.537605 -0.084210 -0.221172 0 M V30 24 H -4.096151 2.164882 -0.281320 0 M V30 25 H -1.116221 3.937925 0.273649 0 M V30 26 H 0.655842 2.688831 0.241568 0 M V30 27 H 1.512215 -1.910818 0.364939 0 M V30 28 H 3.892708 -2.445278 0.545775 0 M V30 29 H 6.540970 -0.119498 -0.487338 0 M V30 30 H 6.185466 -1.691377 0.019260 0 M V30 31 H 4.901299 1.591667 -0.819717 0 M V30 32 H 2.586200 2.206540 -0.748285 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 19 M V30 6 1 3 4 M V30 7 1 3 23 M V30 8 1 4 5 M V30 9 1 4 24 M V30 10 1 5 6 M V30 11 1 5 18 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 7 25 M V30 15 1 8 9 M V30 16 1 8 26 M V30 17 1 9 10 M V30 18 1 9 17 M V30 19 1 10 11 M V30 20 1 10 16 M V30 21 1 11 12 M V30 22 1 11 27 M V30 23 1 12 13 M V30 24 1 12 28 M V30 25 1 13 14 M V30 26 1 13 15 M V30 27 1 14 29 M V30 28 1 14 30 M V30 29 1 15 16 M V30 30 1 15 31 M V30 31 1 16 32 M V30 32 1 17 18 M V30 33 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

ebfa480067a439b7ad878de4682c19f73a0e47428c89fa9ccf4d9014eece4975

[H]OC1C([H])C(C2C([H])C([H])C(N([H])[H])C([H])C2[H])NC2NC(C([H])([H])[H])C([H])C([H])C21

[XYZ] 32 H13 C15 N3 O1 C -4.570 -2.593 -0.151 C -3.783 -1.315 -0.113 C -4.449 -0.069 -0.092 C -3.709 1.083 -0.057 C -2.302 0.993 -0.044 C -1.414 2.100 -0.007 O -1.865 3.376 0.023 C -0.058 1.874 0.002 C 0.431 0.550 -0.028 C 1.865 0.239 -0.019 C 2.263 -1.102 0.077 C 3.596 -1.457 0.089 C 4.583 -0.470 -0.004 N 5.920 -0.812 0.049 C 4.201 0.872 -0.095 C 2.863 1.217 -0.104 N -0.387 -0.492 -0.059 C -1.715 -0.303 -0.068 N -2.477 -1.421 -0.101 H -5.230 -2.659 0.714 H -5.186 -2.632 -1.050 H -3.890 -3.444 -0.148 H -5.532 -0.037 -0.103 H -4.198 2.054 -0.040 H -2.831 3.415 0.017 H 0.611 2.723 0.037 H 1.498 -1.868 0.143 H 3.885 -2.499 0.168 H 6.558 -0.131 -0.329 H 6.133 -1.764 -0.199 H 4.962 1.643 -0.162 H 2.601 2.266 -0.187[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -4.5697 -2.5933 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7828 -1.3148 -0.1128 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4486 -0.0685 -0.0917 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7090 1.0831 -0.0572 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3021 0.9930 -0.0443 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4136 2.1000 -0.0067 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8648 3.3756 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 1.8738 0.0017 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4311 0.5498 -0.0277 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8646 0.2393 -0.0188 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2634 -1.1022 0.0767 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5959 -1.4568 0.0891 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5833 -0.4698 -0.0039 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9197 -0.8122 0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 0.8721 -0.0950 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8627 1.2172 -0.1042 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3868 -0.4922 -0.0592 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.7148 -0.3033 -0.0678 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4772 -1.4211 -0.1013 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.2304 -2.6593 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1864 -2.6322 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8897 -3.4437 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5319 -0.0370 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1977 2.0541 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8312 3.4152 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 2.7227 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 -1.8681 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 -2.4993 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5580 -0.1315 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1334 -1.7642 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9619 1.6425 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 2.2661 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 24 1 0 5 6 1 0 5 18 1 0 6 7 1 0 6 8 1 0 7 25 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 14 29 1 0 14 30 1 0 15 16 1 0 15 31 1 0 16 32 1 0 17 18 1 0 18 19 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.569656 -2.593347 -0.151116 0 M V30 2 C -3.782781 -1.314816 -0.112789 0 VAL=3 M V30 3 C -4.448630 -0.068536 -0.091653 0 VAL=3 M V30 4 C -3.708957 1.083085 -0.057207 0 VAL=3 M V30 5 C -2.302071 0.993031 -0.044296 0 VAL=3 M V30 6 C -1.413635 2.100018 -0.006662 0 VAL=3 M V30 7 O -1.864811 3.375604 0.023182 0 M V30 8 C -0.058335 1.873776 0.001700 0 VAL=3 M V30 9 C 0.431054 0.549766 -0.027691 0 VAL=3 M V30 10 C 1.864640 0.239333 -0.018843 0 VAL=3 M V30 11 C 2.263351 -1.102223 0.076664 0 VAL=3 M V30 12 C 3.595896 -1.456841 0.089095 0 VAL=3 M V30 13 C 4.583310 -0.469839 -0.003949 0 VAL=3 M V30 14 N 5.919685 -0.812183 0.049389 0 M V30 15 C 4.201118 0.872096 -0.094993 0 VAL=3 M V30 16 C 2.862660 1.217247 -0.104240 0 VAL=3 M V30 17 N -0.386752 -0.492238 -0.059175 0 VAL=2 M V30 18 C -1.714810 -0.303279 -0.067810 0 VAL=3 M V30 19 N -2.477207 -1.421098 -0.101317 0 VAL=2 M V30 20 H -5.230447 -2.659312 0.714401 0 M V30 21 H -5.186369 -2.632154 -1.050283 0 M V30 22 H -3.889731 -3.443729 -0.147842 0 M V30 23 H -5.531884 -0.037023 -0.102618 0 M V30 24 H -4.197728 2.054063 -0.040154 0 M V30 25 H -2.831176 3.415238 0.016855 0 M V30 26 H 0.611300 2.722709 0.037374 0 M V30 27 H 1.497911 -1.868080 0.143039 0 M V30 28 H 3.885264 -2.499292 0.167635 0 M V30 29 H 6.557975 -0.131491 -0.328996 0 M V30 30 H 6.133422 -1.764238 -0.199325 0 M V30 31 H 4.961898 1.642545 -0.162323 0 M V30 32 H 2.601016 2.266125 -0.186690 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 3 4 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 24 M V30 11 1 5 6 M V30 12 1 5 18 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 7 25 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 17 M V30 20 1 10 11 M V30 21 1 10 16 M V30 22 1 11 12 M V30 23 1 11 27 M V30 24 1 12 13 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 15 M V30 28 1 14 29 M V30 29 1 14 30 M V30 30 1 15 16 M V30 31 1 15 31 M V30 32 1 16 32 M V30 33 1 17 18 M V30 34 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

dd50b0e17751270e482627becbae5b66d754c16beec1592836aabc2d20b166b4

[H]OC1C([H])C(C2C([H])C([H])C(N([H])[H])C([H])C2[H])NC2NC(C([H])([H])[H])C([H])C([H])C21

[XYZ] 32 H13 C15 N3 O1 C -4.430 -2.775 -0.314 C -3.880 -1.328 -0.023 C -4.490 -0.089 -0.208 C -3.672 1.036 -0.140 C -2.253 0.985 0.012 C -1.419 2.180 0.046 O -1.904 3.483 -0.029 C -0.059 1.948 0.136 C 0.424 0.619 -0.136 C 1.818 0.234 -0.142 C 2.223 -1.131 -0.056 C 3.535 -1.566 -0.017 C 4.560 -0.571 0.066 N 6.006 -0.734 -0.108 C 4.164 0.792 0.091 C 2.828 1.214 -0.128 N -0.310 -0.447 -0.028 C -1.689 -0.296 0.254 N -2.528 -1.300 0.189 H -3.713 -3.154 -1.050 H -4.587 -3.422 0.562 H -5.420 -2.701 -0.730 H -5.533 -0.036 -0.515 H -4.036 2.051 -0.108 H -2.838 3.482 -0.272 H 0.781 2.713 0.356 H 1.384 -1.804 0.051 H 3.795 -2.637 -0.180 H 6.380 -0.231 -0.886 H 6.170 -1.732 -0.291 H 5.000 1.518 0.023 H 2.756 2.259 -0.196[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -4.4302 -2.7746 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8801 -1.3279 -0.0234 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4899 -0.0887 -0.2076 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6717 1.0361 -0.1403 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2529 0.9855 0.0121 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4188 2.1801 0.0459 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9041 3.4827 -0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0586 1.9476 0.1362 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4235 0.6193 -0.1360 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8180 0.2344 -0.1422 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2234 -1.1309 -0.0563 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5349 -1.5657 -0.0174 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5598 -0.5706 0.0663 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0064 -0.7340 -0.1076 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 0.7921 0.0915 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8278 1.2143 -0.1281 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3097 -0.4469 -0.0282 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.6887 -0.2959 0.2536 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5279 -1.2999 0.1887 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.7134 -3.1543 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5869 -3.4217 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4203 -2.7005 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5334 -0.0359 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 2.0512 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8384 3.4825 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7815 2.7133 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3841 -1.8043 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7955 -2.6365 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3795 -0.2313 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1701 -1.7324 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 1.5182 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7556 2.2585 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 24 1 0 5 6 1 0 5 18 1 0 6 7 1 0 6 8 1 0 7 25 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 14 29 1 0 14 30 1 0 15 16 1 0 15 31 1 0 16 32 1 0 17 18 1 0 18 19 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.430215 -2.774567 -0.313826 0 M V30 2 C -3.880133 -1.327921 -0.023413 0 VAL=3 M V30 3 C -4.489928 -0.088677 -0.207594 0 VAL=3 M V30 4 C -3.671670 1.036102 -0.140321 0 VAL=3 M V30 5 C -2.252904 0.985469 0.012073 0 VAL=3 M V30 6 C -1.418830 2.180145 0.045851 0 VAL=3 M V30 7 O -1.904117 3.482739 -0.029007 0 M V30 8 C -0.058627 1.947621 0.136157 0 VAL=3 M V30 9 C 0.423511 0.619297 -0.136018 0 VAL=3 M V30 10 C 1.817970 0.234430 -0.142168 0 VAL=3 M V30 11 C 2.223390 -1.130944 -0.056308 0 VAL=3 M V30 12 C 3.534857 -1.565676 -0.017353 0 VAL=3 M V30 13 C 4.559754 -0.570563 0.066253 0 VAL=3 M V30 14 N 6.006364 -0.734041 -0.107552 0 M V30 15 C 4.164009 0.792057 0.091454 0 VAL=3 M V30 16 C 2.827767 1.214294 -0.128057 0 VAL=3 M V30 17 N -0.309685 -0.446916 -0.028181 0 VAL=2 M V30 18 C -1.688725 -0.295937 0.253579 0 VAL=3 M V30 19 N -2.527925 -1.299927 0.188665 0 VAL=2 M V30 20 H -3.713429 -3.154321 -1.050464 0 M V30 21 H -4.586893 -3.421659 0.562111 0 M V30 22 H -5.420272 -2.700545 -0.730351 0 M V30 23 H -5.533423 -0.035900 -0.514671 0 M V30 24 H -4.035870 2.051163 -0.108060 0 M V30 25 H -2.838421 3.482464 -0.272108 0 M V30 26 H 0.781459 2.713271 0.356109 0 M V30 27 H 1.384122 -1.804269 0.051293 0 M V30 28 H 3.795467 -2.636517 -0.179553 0 M V30 29 H 6.379519 -0.231273 -0.885647 0 M V30 30 H 6.170107 -1.732400 -0.291017 0 M V30 31 H 4.999913 1.518178 0.023408 0 M V30 32 H 2.755608 2.258549 -0.195785 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 3 4 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 24 M V30 11 1 5 6 M V30 12 1 5 18 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 7 25 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 17 M V30 20 1 10 11 M V30 21 1 10 16 M V30 22 1 11 12 M V30 23 1 11 27 M V30 24 1 12 13 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 15 M V30 28 1 14 29 M V30 29 1 14 30 M V30 30 1 15 16 M V30 31 1 15 31 M V30 32 1 16 32 M V30 33 1 17 18 M V30 34 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

498f6060d5459dd701d3330558fe52d973abfc2c8678ead013645c6c966260d0

[H]OC1C([H])C(C2C([H])C([H])C(N([H])[H])C([H])C2[H])NC2NC(C([H])([H])[H])C([H])C([H])C21

[XYZ] 32 H13 C15 N3 O1 C -4.493 -2.540 -0.724 C -3.722 -1.248 -0.430 C -4.471 -0.161 0.081 C -3.811 0.982 0.497 C -2.356 0.968 0.349 C -1.445 2.042 0.304 O -1.894 3.292 -0.056 C -0.116 1.917 -0.049 C 0.393 0.644 -0.149 C 1.903 0.302 -0.200 C 2.277 -0.789 0.591 C 3.570 -1.303 0.612 C 4.648 -0.628 0.019 N 5.961 -0.866 0.005 C 4.284 0.609 -0.618 C 2.893 1.092 -0.691 N -0.408 -0.445 0.025 C -1.770 -0.264 0.002 N -2.491 -1.357 -0.210 H -5.539 -2.498 -0.553 H -4.290 -2.910 -1.722 H -3.972 -3.242 -0.028 H -5.539 -0.031 -0.208 H -4.346 1.944 0.577 H -2.839 3.440 0.111 H 0.536 2.730 -0.356 H 1.463 -1.383 1.090 H 3.797 -2.057 1.382 H 6.594 -0.147 -0.289 H 6.216 -1.746 0.486 H 5.087 1.421 -0.692 H 2.810 2.031 -1.203[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -4.4931 -2.5395 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7222 -1.2476 -0.4299 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4714 -0.1614 0.0809 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8108 0.9819 0.4967 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3555 0.9676 0.3489 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4450 2.0422 0.3039 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8944 3.2920 -0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 1.9168 -0.0489 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3927 0.6440 -0.1489 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9033 0.3020 -0.2001 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2768 -0.7890 0.5910 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5704 -1.3031 0.6117 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6482 -0.6278 0.0191 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9613 -0.8663 0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 0.6093 -0.6176 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8925 1.0924 -0.6906 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4080 -0.4448 0.0253 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.7700 -0.2644 0.0022 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4907 -1.3572 -0.2102 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.5387 -2.4981 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2896 -2.9098 -1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9724 -3.2422 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5394 -0.0310 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 1.9439 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 3.4398 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5363 2.7295 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4626 -1.3831 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7975 -2.0571 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5943 -0.1468 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2164 -1.7463 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0871 1.4206 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8098 2.0311 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 24 1 0 5 6 1 0 5 18 1 0 6 7 1 0 6 8 1 0 7 25 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 14 29 1 0 14 30 1 0 15 16 1 0 15 31 1 0 16 32 1 0 17 18 1 0 18 19 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.493097 -2.539503 -0.724428 0 M V30 2 C -3.722224 -1.247600 -0.429898 0 VAL=3 M V30 3 C -4.471410 -0.161436 0.080891 0 VAL=3 M V30 4 C -3.810815 0.981944 0.496719 0 VAL=3 M V30 5 C -2.355516 0.967587 0.348935 0 VAL=3 M V30 6 C -1.444991 2.042153 0.303910 0 VAL=3 M V30 7 O -1.894394 3.292016 -0.055978 0 M V30 8 C -0.115548 1.916815 -0.048939 0 VAL=3 M V30 9 C 0.392727 0.644018 -0.148859 0 VAL=3 M V30 10 C 1.903336 0.301969 -0.200130 0 VAL=3 M V30 11 C 2.276838 -0.788993 0.591039 0 VAL=3 M V30 12 C 3.570378 -1.303147 0.611708 0 VAL=3 M V30 13 C 4.648193 -0.627817 0.019132 0 VAL=3 M V30 14 N 5.961337 -0.866310 0.005143 0 M V30 15 C 4.283945 0.609332 -0.617634 0 VAL=3 M V30 16 C 2.892508 1.092408 -0.690551 0 VAL=3 M V30 17 N -0.408037 -0.444776 0.025250 0 VAL=2 M V30 18 C -1.769984 -0.264375 0.002205 0 VAL=3 M V30 19 N -2.490669 -1.357197 -0.210165 0 VAL=2 M V30 20 H -5.538730 -2.498112 -0.553032 0 M V30 21 H -4.289636 -2.909778 -1.722134 0 M V30 22 H -3.972433 -3.242161 -0.027782 0 M V30 23 H -5.539422 -0.031022 -0.208033 0 M V30 24 H -4.346064 1.943896 0.576907 0 M V30 25 H -2.838530 3.439804 0.110677 0 M V30 26 H 0.536306 2.729515 -0.356270 0 M V30 27 H 1.462641 -1.383057 1.089989 0 M V30 28 H 3.797500 -2.057149 1.381713 0 M V30 29 H 6.594325 -0.146775 -0.289128 0 M V30 30 H 6.216443 -1.746337 0.486477 0 M V30 31 H 5.087145 1.420597 -0.692200 0 M V30 32 H 2.809789 2.031147 -1.202588 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 3 4 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 24 M V30 11 1 5 6 M V30 12 1 5 18 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 7 25 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 17 M V30 20 1 10 11 M V30 21 1 10 16 M V30 22 1 11 12 M V30 23 1 11 27 M V30 24 1 12 13 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 15 M V30 28 1 14 29 M V30 29 1 14 30 M V30 30 1 15 16 M V30 31 1 15 31 M V30 32 1 16 32 M V30 33 1 17 18 M V30 34 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

8c912f03396961ab619fc337ea7416d4154f84a8f93f9e1de0480bcac8da433f

[H]OC1C([H])C(C2C([H])C([H])C(N([H])[H])C([H])C2[H])NC2NC(C([H])([H])[H])C([H])C([H])C21

[XYZ] 32 H13 C15 N3 O1 C -4.485 -2.623 0.370 C -3.793 -1.326 -0.010 C -4.456 -0.112 -0.249 C -3.769 1.049 -0.485 C -2.387 0.929 -0.219 C -1.461 2.079 -0.014 O -1.875 3.417 0.055 C -0.135 1.958 0.045 C 0.488 0.659 0.052 C 1.905 0.326 0.197 C 2.231 -0.995 -0.202 C 3.571 -1.403 -0.395 C 4.573 -0.560 -0.019 N 5.900 -1.014 -0.143 C 4.200 0.815 0.242 C 2.939 1.292 0.387 N -0.346 -0.348 -0.013 C -1.651 -0.340 -0.230 N -2.465 -1.469 -0.174 H -5.425 -2.615 -0.076 H -3.968 -3.510 -0.009 H -4.411 -2.812 1.458 H -5.540 -0.088 -0.326 H -4.345 1.967 -0.813 H -2.768 3.319 0.040 H 0.437 2.856 0.311 H 1.443 -1.720 -0.618 H 3.687 -2.451 -0.374 H 6.709 -0.373 -0.092 H 5.963 -1.960 -0.430 H 5.054 1.439 0.573 H 2.655 2.280 0.764[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -4.4853 -2.6232 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7929 -1.3264 -0.0102 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4560 -0.1117 -0.2493 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7685 1.0493 -0.4845 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3873 0.9291 -0.2187 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4613 2.0794 -0.0137 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8755 3.4171 0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1352 1.9577 0.0446 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4883 0.6592 0.0523 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9052 0.3256 0.1966 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2311 -0.9948 -0.2018 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5708 -1.4032 -0.3954 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5726 -0.5597 -0.0190 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8997 -1.0140 -0.1428 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1999 0.8146 0.2417 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9394 1.2925 0.3869 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3458 -0.3480 -0.0128 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.6506 -0.3401 -0.2295 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4654 -1.4687 -0.1745 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.4249 -2.6153 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9682 -3.5097 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4107 -2.8125 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5400 -0.0875 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3447 1.9665 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7684 3.3188 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4373 2.8561 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 -1.7202 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 -2.4507 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7092 -0.3729 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9627 -1.9605 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0543 1.4386 0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6545 2.2803 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 24 1 0 5 6 1 0 5 18 1 0 6 7 1 0 6 8 1 0 7 25 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 14 29 1 0 14 30 1 0 15 16 1 0 15 31 1 0 16 32 1 0 17 18 1 0 18 19 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.485326 -2.623183 0.369531 0 M V30 2 C -3.792857 -1.326403 -0.010168 0 VAL=3 M V30 3 C -4.456025 -0.111651 -0.249311 0 VAL=3 M V30 4 C -3.768518 1.049250 -0.484504 0 VAL=3 M V30 5 C -2.387324 0.929117 -0.218717 0 VAL=3 M V30 6 C -1.461317 2.079412 -0.013679 0 VAL=3 M V30 7 O -1.875469 3.417127 0.054954 0 M V30 8 C -0.135249 1.957744 0.044605 0 VAL=3 M V30 9 C 0.488262 0.659161 0.052251 0 VAL=3 M V30 10 C 1.905172 0.325640 0.196615 0 VAL=3 M V30 11 C 2.231093 -0.994788 -0.201795 0 VAL=3 M V30 12 C 3.570766 -1.403207 -0.395399 0 VAL=3 M V30 13 C 4.572578 -0.559738 -0.018992 0 VAL=3 M V30 14 N 5.899716 -1.013979 -0.142790 0 M V30 15 C 4.199945 0.814607 0.241715 0 VAL=3 M V30 16 C 2.939363 1.292498 0.386876 0 VAL=3 M V30 17 N -0.345767 -0.347954 -0.012758 0 VAL=2 M V30 18 C -1.650643 -0.340069 -0.229523 0 VAL=3 M V30 19 N -2.465424 -1.468716 -0.174465 0 VAL=2 M V30 20 H -5.424899 -2.615299 -0.076266 0 M V30 21 H -3.968159 -3.509714 -0.008641 0 M V30 22 H -4.410702 -2.812460 1.458086 0 M V30 23 H -5.540042 -0.087530 -0.326235 0 M V30 24 H -4.344746 1.966533 -0.813211 0 M V30 25 H -2.768441 3.318813 0.039523 0 M V30 26 H 0.437334 2.856085 0.311473 0 M V30 27 H 1.443370 -1.720224 -0.618284 0 M V30 28 H 3.686535 -2.450749 -0.374234 0 M V30 29 H 6.709158 -0.372949 -0.092091 0 M V30 30 H 5.962657 -1.960451 -0.430147 0 M V30 31 H 5.054322 1.438604 0.572689 0 M V30 32 H 2.654510 2.280279 0.763626 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 3 4 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 24 M V30 11 1 5 6 M V30 12 1 5 18 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 7 25 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 17 M V30 20 1 10 11 M V30 21 1 10 16 M V30 22 1 11 12 M V30 23 1 11 27 M V30 24 1 12 13 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 15 M V30 28 1 14 29 M V30 29 1 14 30 M V30 30 1 15 16 M V30 31 1 15 31 M V30 32 1 16 32 M V30 33 1 17 18 M V30 34 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

cf45f9d5228de42441183f291f5ce4778407558f50f7b60ae94d05ef9a4a1866

[H].[H].[H].[H]OC1C([H])C(C2C([H])C([H])C(N([H])[H])C([H])C2[H])NC2NC(C)C([H])C([H])C21

[XYZ] 32 H13 C15 N3 O1 C -4.442 -2.715 -0.114 C -3.780 -1.360 -0.067 C -4.411 -0.163 -0.279 C -3.737 1.025 -0.277 C -2.300 1.070 -0.038 C -1.467 2.189 -0.086 O -1.874 3.454 -0.057 C -0.080 1.922 -0.014 C 0.409 0.612 0.044 C 1.886 0.339 0.112 C 2.218 -1.036 0.034 C 3.521 -1.510 0.043 C 4.575 -0.592 -0.119 N 5.899 -0.937 -0.280 C 4.281 0.854 0.084 C 2.936 1.298 0.252 N -0.439 -0.451 -0.007 C -1.718 -0.257 0.064 N -2.466 -1.432 0.089 H -5.671 -2.625 0.361 H -4.564 -3.045 -1.341 H -3.688 -3.550 0.372 H -5.529 -0.105 -0.242 H -4.334 1.970 -0.446 H -2.836 3.580 0.163 H 0.581 2.825 0.031 H 1.420 -1.728 0.095 H 3.739 -2.563 -0.002 H 6.472 -0.276 -0.804 H 6.045 -1.947 -0.552 H 5.089 1.553 0.247 H 2.605 2.361 0.425[\XYZ]

[V2000] ChemNLP 3D 32 31 0 0 0 0 0 0 0 0999 V2000 -4.4417 -2.7149 -0.1136 C 0 0 0 0 0 1 0 0 0 0 0 0 -3.7800 -1.3603 -0.0668 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4114 -0.1628 -0.2792 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7370 1.0249 -0.2774 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2998 1.0698 -0.0377 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4673 2.1893 -0.0858 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8739 3.4541 -0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0796 1.9222 -0.0139 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4090 0.6118 0.0443 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8857 0.3395 0.1119 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2177 -1.0361 0.0341 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5208 -1.5100 0.0431 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5747 -0.5922 -0.1189 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8990 -0.9370 -0.2801 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2810 0.8542 0.0838 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9362 1.2980 0.2523 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4386 -0.4512 -0.0067 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.7176 -0.2571 0.0642 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4655 -1.4315 0.0889 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.6710 -2.6250 0.3613 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.5645 -3.0445 -1.3414 H 0 0 0 0 0 15 0 0 0 0 0 0 -3.6885 -3.5502 0.3715 H 0 0 0 0 0 15 0 0 0 0 0 0 -5.5293 -0.1050 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3339 1.9696 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 3.5800 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 2.8251 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4199 -1.7281 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 -2.5631 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4716 -0.2756 -0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 -1.9468 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0892 1.5535 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.3610 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 24 1 0 5 6 1 0 5 18 1 0 6 7 1 0 6 8 1 0 7 25 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 14 29 1 0 14 30 1 0 15 16 1 0 15 31 1 0 16 32 1 0 17 18 1 0 18 19 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 31 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.441705 -2.714868 -0.113619 0 VAL=1 M V30 2 C -3.780007 -1.360301 -0.066819 0 VAL=3 M V30 3 C -4.411404 -0.162774 -0.279226 0 VAL=3 M V30 4 C -3.736983 1.024908 -0.277370 0 VAL=3 M V30 5 C -2.299762 1.069788 -0.037691 0 VAL=3 M V30 6 C -1.467318 2.189299 -0.085759 0 VAL=3 M V30 7 O -1.873946 3.454122 -0.056696 0 M V30 8 C -0.079627 1.922249 -0.013935 0 VAL=3 M V30 9 C 0.408978 0.611759 0.044259 0 VAL=3 M V30 10 C 1.885709 0.339450 0.111945 0 VAL=3 M V30 11 C 2.217712 -1.036071 0.034139 0 VAL=3 M V30 12 C 3.520757 -1.509961 0.043065 0 VAL=3 M V30 13 C 4.574687 -0.592214 -0.118921 0 VAL=3 M V30 14 N 5.899049 -0.936976 -0.280089 0 M V30 15 C 4.281015 0.854164 0.083826 0 VAL=3 M V30 16 C 2.936246 1.298007 0.252262 0 VAL=3 M V30 17 N -0.438585 -0.451238 -0.006707 0 VAL=2 M V30 18 C -1.717591 -0.257091 0.064206 0 VAL=3 M V30 19 N -2.465529 -1.431545 0.088906 0 VAL=2 M V30 20 H -5.671018 -2.624964 0.361260 0 VAL=-1 M V30 21 H -4.564498 -3.044519 -1.341410 0 VAL=-1 M V30 22 H -3.688452 -3.550171 0.371541 0 VAL=-1 M V30 23 H -5.529342 -0.105005 -0.242024 0 M V30 24 H -4.333917 1.969573 -0.446339 0 M V30 25 H -2.835757 3.579973 0.163060 0 M V30 26 H 0.580956 2.825084 0.030990 0 M V30 27 H 1.419856 -1.728108 0.095073 0 M V30 28 H 3.738545 -2.563065 -0.001638 0 M V30 29 H 6.471551 -0.275574 -0.803885 0 M V30 30 H 6.045493 -1.946813 -0.552341 0 M V30 31 H 5.089170 1.553454 0.246735 0 M V30 32 H 2.605360 2.361032 0.425448 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 19 M V30 4 1 3 4 M V30 5 1 3 23 M V30 6 1 4 5 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 18 M V30 10 1 6 7 M V30 11 1 6 8 M V30 12 1 7 25 M V30 13 1 8 9 M V30 14 1 8 26 M V30 15 1 9 10 M V30 16 1 9 17 M V30 17 1 10 11 M V30 18 1 10 16 M V30 19 1 11 12 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 28 M V30 23 1 13 14 M V30 24 1 13 15 M V30 25 1 14 29 M V30 26 1 14 30 M V30 27 1 15 16 M V30 28 1 15 31 M V30 29 1 16 32 M V30 30 1 17 18 M V30 31 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

edcf86bf800a4817e2c73678b3cc5dd7d3d4b374750f0c50d00154c5b50527bf

[H]OC1C([H])C(C2C([H])C([H])C(N([H])[H])C([H])C2[H])NC2NC(C([H])([H])[H])C([H])C([H])C21

[XYZ] 32 H13 C15 N3 O1 C -4.539 -2.639 -0.229 C -3.797 -1.311 -0.209 C -4.457 -0.055 -0.186 C -3.702 1.091 -0.194 C -2.323 0.976 -0.076 C -1.438 2.106 0.045 O -1.942 3.386 0.095 C -0.085 1.911 0.179 C 0.433 0.573 0.162 C 1.898 0.307 0.125 C 2.290 -1.028 0.403 C 3.573 -1.433 0.276 C 4.583 -0.506 -0.064 N 5.909 -0.884 -0.126 C 4.214 0.802 -0.360 C 2.917 1.231 -0.265 N -0.343 -0.477 0.001 C -1.695 -0.337 -0.060 N -2.473 -1.410 -0.160 H -4.903 -2.855 0.827 H -5.474 -2.595 -0.889 H -3.740 -3.400 -0.520 H -5.525 -0.026 -0.148 H -4.202 2.033 -0.090 H -2.917 3.442 -0.235 H 0.539 2.780 0.325 H 1.527 -1.753 0.631 H 3.834 -2.481 0.540 H 6.457 -0.285 -0.782 H 6.076 -1.885 -0.251 H 5.007 1.529 -0.631 H 2.600 2.226 -0.559[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -4.5395 -2.6388 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7970 -1.3106 -0.2088 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4567 -0.0549 -0.1859 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7021 1.0908 -0.1940 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3226 0.9763 -0.0759 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4377 2.1055 0.0452 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9419 3.3857 0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0852 1.9114 0.1792 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4326 0.5731 0.1620 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8977 0.3066 0.1247 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2899 -1.0281 0.4033 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5733 -1.4331 0.2759 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5834 -0.5062 -0.0640 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9086 -0.8836 -0.1259 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2137 0.8017 -0.3604 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9166 1.2307 -0.2652 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3429 -0.4773 0.0008 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.6954 -0.3369 -0.0599 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4730 -1.4101 -0.1599 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.9025 -2.8555 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4740 -2.5949 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7400 -3.4004 -0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 -0.0260 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2021 2.0332 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 3.4420 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5394 2.7800 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 -1.7531 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8345 -2.4808 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4570 -0.2855 -0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0765 -1.8855 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0073 1.5286 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 2.2262 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 24 1 0 5 6 1 0 5 18 1 0 6 7 1 0 6 8 1 0 7 25 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 14 29 1 0 14 30 1 0 15 16 1 0 15 31 1 0 16 32 1 0 17 18 1 0 18 19 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.539497 -2.638838 -0.228931 0 M V30 2 C -3.796991 -1.310643 -0.208787 0 VAL=3 M V30 3 C -4.456710 -0.054928 -0.185896 0 VAL=3 M V30 4 C -3.702147 1.090760 -0.193980 0 VAL=3 M V30 5 C -2.322558 0.976310 -0.075904 0 VAL=3 M V30 6 C -1.437658 2.105516 0.045155 0 VAL=3 M V30 7 O -1.941908 3.385726 0.095056 0 M V30 8 C -0.085170 1.911443 0.179177 0 VAL=3 M V30 9 C 0.432567 0.573064 0.161959 0 VAL=3 M V30 10 C 1.897748 0.306620 0.124718 0 VAL=3 M V30 11 C 2.289927 -1.028143 0.403287 0 VAL=3 M V30 12 C 3.573302 -1.433150 0.275901 0 VAL=3 M V30 13 C 4.583354 -0.506205 -0.064031 0 VAL=3 M V30 14 N 5.908635 -0.883566 -0.125881 0 M V30 15 C 4.213741 0.801704 -0.360377 0 VAL=3 M V30 16 C 2.916617 1.230678 -0.265189 0 VAL=3 M V30 17 N -0.342928 -0.477274 0.000808 0 VAL=2 M V30 18 C -1.695357 -0.336932 -0.059921 0 VAL=3 M V30 19 N -2.473007 -1.410110 -0.159880 0 VAL=2 M V30 20 H -4.902510 -2.855471 0.827099 0 M V30 21 H -5.474005 -2.594876 -0.888556 0 M V30 22 H -3.740039 -3.400405 -0.520467 0 M V30 23 H -5.524520 -0.026035 -0.147502 0 M V30 24 H -4.202113 2.033219 -0.089945 0 M V30 25 H -2.917278 3.441956 -0.234698 0 M V30 26 H 0.539390 2.780034 0.324758 0 M V30 27 H 1.526957 -1.753135 0.631261 0 M V30 28 H 3.834461 -2.480846 0.539634 0 M V30 29 H 6.456969 -0.285491 -0.782246 0 M V30 30 H 6.076481 -1.885479 -0.251000 0 M V30 31 H 5.007257 1.528566 -0.631342 0 M V30 32 H 2.599924 2.226247 -0.559103 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 3 4 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 24 M V30 11 1 5 6 M V30 12 1 5 18 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 7 25 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 17 M V30 20 1 10 11 M V30 21 1 10 16 M V30 22 1 11 12 M V30 23 1 11 27 M V30 24 1 12 13 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 15 M V30 28 1 14 29 M V30 29 1 14 30 M V30 30 1 15 16 M V30 31 1 15 31 M V30 32 1 16 32 M V30 33 1 17 18 M V30 34 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

96dc8cb62b2cb591e96de57eb1d98ada84ea307c1da3dc4fa25eae187b7c8bdf

[H]OC1C([H])C(C2C([H])C([H])C(N([H])[H])C([H])C2[H])NC2NC(C([H])([H])[H])C([H])C([H])C21

[XYZ] 32 H13 C15 N3 O1 C -4.564 -2.616 -0.125 C -3.757 -1.331 -0.106 C -4.421 -0.071 0.051 C -3.679 1.079 0.011 C -2.283 0.980 -0.048 C -1.430 2.111 -0.004 O -1.911 3.376 0.054 C -0.064 1.908 -0.011 C 0.437 0.612 -0.087 C 1.871 0.281 -0.039 C 2.221 -1.076 0.086 C 3.569 -1.472 0.157 C 4.569 -0.525 0.050 N 5.906 -0.831 0.112 C 4.193 0.822 -0.123 C 2.871 1.245 -0.163 N -0.360 -0.446 -0.138 C -1.710 -0.304 -0.165 N -2.441 -1.452 -0.234 H -5.494 -2.505 0.550 H -4.939 -2.751 -1.206 H -3.908 -3.495 0.136 H -5.488 -0.072 0.236 H -4.192 2.053 0.057 H -2.876 3.384 0.118 H 0.559 2.802 0.058 H 1.452 -1.861 0.113 H 3.789 -2.549 0.210 H 6.540 -0.175 -0.308 H 6.159 -1.818 -0.044 H 4.998 1.569 -0.236 H 2.597 2.262 -0.403[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 -4.5640 -2.6162 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7573 -1.3311 -0.1065 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4208 -0.0711 0.0512 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6794 1.0786 0.0107 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2831 0.9797 -0.0478 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4296 2.1110 -0.0041 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9110 3.3758 0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0644 1.9078 -0.0113 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4369 0.6121 -0.0867 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8712 0.2808 -0.0386 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2212 -1.0760 0.0858 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5687 -1.4721 0.1568 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5686 -0.5249 0.0501 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9062 -0.8314 0.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1929 0.8219 -0.1226 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8712 1.2454 -0.1632 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3603 -0.4459 -0.1385 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.7096 -0.3042 -0.1651 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4408 -1.4516 -0.2336 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.4943 -2.5046 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9392 -2.7507 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9082 -3.4946 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4876 -0.0716 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1918 2.0534 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8760 3.3843 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 2.8020 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4519 -1.8611 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7895 -2.5489 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5403 -0.1747 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1590 -1.8182 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9983 1.5692 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 2.2615 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 24 1 0 5 6 1 0 5 18 1 0 6 7 1 0 6 8 1 0 7 25 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 27 1 0 12 13 1 0 12 28 1 0 13 14 1 0 13 15 1 0 14 29 1 0 14 30 1 0 15 16 1 0 15 31 1 0 16 32 1 0 17 18 1 0 18 19 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.563999 -2.616177 -0.124642 0 M V30 2 C -3.757319 -1.331132 -0.106471 0 VAL=3 M V30 3 C -4.420830 -0.071125 0.051198 0 VAL=3 M V30 4 C -3.679419 1.078572 0.010727 0 VAL=3 M V30 5 C -2.283113 0.979680 -0.047807 0 VAL=3 M V30 6 C -1.429579 2.111039 -0.004058 0 VAL=3 M V30 7 O -1.910974 3.375751 0.053702 0 M V30 8 C -0.064401 1.907752 -0.011334 0 VAL=3 M V30 9 C 0.436935 0.612131 -0.086681 0 VAL=3 M V30 10 C 1.871209 0.280827 -0.038561 0 VAL=3 M V30 11 C 2.221180 -1.076007 0.085822 0 VAL=3 M V30 12 C 3.568670 -1.472149 0.156779 0 VAL=3 M V30 13 C 4.568579 -0.524865 0.050121 0 VAL=3 M V30 14 N 5.906243 -0.831439 0.112042 0 M V30 15 C 4.192929 0.821875 -0.122576 0 VAL=3 M V30 16 C 2.871162 1.245443 -0.163247 0 VAL=3 M V30 17 N -0.360343 -0.445915 -0.138479 0 VAL=2 M V30 18 C -1.709581 -0.304162 -0.165085 0 VAL=3 M V30 19 N -2.440756 -1.451609 -0.233606 0 VAL=2 M V30 20 H -5.494291 -2.504629 0.549617 0 M V30 21 H -4.939210 -2.750693 -1.206328 0 M V30 22 H -3.908152 -3.494644 0.135564 0 M V30 23 H -5.487554 -0.071591 0.235610 0 M V30 24 H -4.191832 2.053362 0.056621 0 M V30 25 H -2.876027 3.384328 0.118288 0 M V30 26 H 0.559461 2.801970 0.058038 0 M V30 27 H 1.451940 -1.861123 0.112685 0 M V30 28 H 3.789463 -2.548906 0.210315 0 M V30 29 H 6.540271 -0.174696 -0.308428 0 M V30 30 H 6.158966 -1.818163 -0.043631 0 M V30 31 H 4.998285 1.569227 -0.236114 0 M V30 32 H 2.596557 2.261525 -0.403387 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 3 4 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 4 24 M V30 11 1 5 6 M V30 12 1 5 18 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 7 25 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 17 M V30 20 1 10 11 M V30 21 1 10 16 M V30 22 1 11 12 M V30 23 1 11 27 M V30 24 1 12 13 M V30 25 1 12 28 M V30 26 1 13 14 M V30 27 1 13 15 M V30 28 1 14 29 M V30 29 1 14 30 M V30 30 1 15 16 M V30 31 1 15 31 M V30 32 1 16 32 M V30 33 1 17 18 M V30 34 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

6b0b319d3b7175803e9fe85551eca01ef992217f83da34921ad4eba657bb0ead

[H]C1NC(N([H])[H])C2C(C3C([H])C([H])C([H])C(OC([H])([H])[H])C3[H])C([H])N(C3C([H])C([H])C([H])C(C(O)O)C3[H])C2N1

[XYZ] 42 H15 C20 N4 O3 C -4.213 3.145 0.784 O -4.913 2.093 0.153 C -4.242 0.972 -0.242 C -5.011 -0.014 -0.866 C -4.401 -1.179 -1.301 C -3.041 -1.379 -1.117 C -2.265 -0.405 -0.480 C -0.829 -0.584 -0.289 C 0.120 0.407 -0.417 N 1.373 -0.107 -0.214 C 2.582 0.644 -0.275 C 2.715 1.621 -1.260 C 3.879 2.377 -1.308 C 4.888 2.158 -0.380 C 4.755 1.182 0.602 C 5.908 0.974 1.688 O 5.637 0.139 2.554 O 6.896 1.691 1.506 C 3.595 0.418 0.649 C 1.256 -1.437 0.065 N 2.248 -2.292 0.317 C 1.857 -3.526 0.570 N 0.592 -3.966 0.625 C -0.396 -3.113 0.383 N -1.674 -3.623 0.478 C -0.113 -1.787 0.028 C -2.879 0.778 -0.050 H -3.432 3.557 0.132 H -4.949 3.924 0.995 H -3.758 2.819 1.728 H -6.072 0.152 -1.005 H -4.995 -1.940 -1.797 H -2.572 -2.281 -1.493 H -0.016 1.450 -0.658 H 1.924 1.777 -1.986 H 3.988 3.137 -2.076 H 5.800 2.748 -0.406 H 3.490 -0.341 1.417 H 2.630 -4.262 0.770 H -2.383 -2.961 0.749 H -1.701 -4.496 0.980 H -2.277 1.528 0.448[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -4.2126 3.1455 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9134 2.0929 0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2415 0.9718 -0.2423 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0107 -0.0135 -0.8664 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4011 -1.1791 -1.3013 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0407 -1.3794 -1.1170 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2653 -0.4050 -0.4801 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8293 -0.5836 -0.2889 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1204 0.4073 -0.4168 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3734 -0.1066 -0.2138 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 0.6436 -0.2745 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7146 1.6205 -1.2596 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8790 2.3774 -1.3079 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8881 2.1584 -0.3804 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7549 1.1822 0.6019 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9082 0.9742 1.6884 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6367 0.1388 2.5535 O 0 0 0 0 0 1 0 0 0 0 0 0 6.8962 1.6911 1.5062 O 0 0 0 0 0 1 0 0 0 0 0 0 3.5950 0.4185 0.6493 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2559 -1.4367 0.0650 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2485 -2.2921 0.3173 N 0 0 0 0 0 2 0 0 0 0 0 0 1.8566 -3.5257 0.5695 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5915 -3.9663 0.6254 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.3964 -3.1127 0.3831 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6739 -3.6230 0.4775 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -1.7870 0.0283 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8791 0.7781 -0.0501 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4323 3.5575 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9491 3.9240 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7582 2.8186 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0722 0.1523 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9948 -1.9401 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5723 -2.2813 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.4500 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 1.7768 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9881 3.1374 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 2.7478 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 -0.3406 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6298 -4.2623 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 -2.9614 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 -4.4963 0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2769 1.5280 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 3 4 1 0 3 27 1 0 4 5 1 0 4 31 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 34 1 0 10 11 1 0 10 20 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 37 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 18 1 0 19 38 1 0 20 21 1 0 20 26 1 0 21 22 1 0 22 23 1 0 22 39 1 0 23 24 1 0 24 25 1 0 24 26 1 0 25 40 1 0 25 41 1 0 27 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.212629 3.145465 0.784226 0 M V30 2 O -4.913393 2.092906 0.153326 0 M V30 3 C -4.241504 0.971826 -0.242347 0 VAL=3 M V30 4 C -5.010727 -0.013516 -0.866374 0 VAL=3 M V30 5 C -4.401055 -1.179122 -1.301317 0 VAL=3 M V30 6 C -3.040686 -1.379371 -1.117005 0 VAL=3 M V30 7 C -2.265306 -0.404985 -0.480079 0 VAL=3 M V30 8 C -0.829336 -0.583564 -0.288880 0 VAL=3 M V30 9 C 0.120362 0.407344 -0.416831 0 VAL=3 M V30 10 N 1.373427 -0.106551 -0.213811 0 M V30 11 C 2.581587 0.643639 -0.274531 0 VAL=3 M V30 12 C 2.714617 1.620505 -1.259577 0 VAL=3 M V30 13 C 3.879003 2.377419 -1.307866 0 VAL=3 M V30 14 C 4.888084 2.158407 -0.380426 0 VAL=3 M V30 15 C 4.754881 1.182209 0.601936 0 VAL=3 M V30 16 C 5.908237 0.974178 1.688443 0 VAL=3 M V30 17 O 5.636707 0.138841 2.553515 0 VAL=1 M V30 18 O 6.896248 1.691057 1.506165 0 VAL=1 M V30 19 C 3.594956 0.418471 0.649320 0 VAL=3 M V30 20 C 1.255879 -1.436737 0.064966 0 VAL=3 M V30 21 N 2.248458 -2.292105 0.317334 0 VAL=2 M V30 22 C 1.856593 -3.525701 0.569516 0 VAL=3 M V30 23 N 0.591533 -3.966348 0.625447 0 VAL=2 M V30 24 C -0.396398 -3.112675 0.383108 0 VAL=3 M V30 25 N -1.673880 -3.622952 0.477549 0 M V30 26 C -0.112894 -1.786992 0.028304 0 VAL=3 M V30 27 C -2.879069 0.778144 -0.050062 0 VAL=3 M V30 28 H -3.432296 3.557480 0.132433 0 M V30 29 H -4.949101 3.924015 0.994596 0 M V30 30 H -3.758191 2.818585 1.727717 0 M V30 31 H -6.072190 0.152302 -1.004556 0 M V30 32 H -4.994772 -1.940107 -1.797358 0 M V30 33 H -2.572333 -2.281270 -1.492909 0 M V30 34 H -0.016088 1.449952 -0.658343 0 M V30 35 H 1.924181 1.776796 -1.986432 0 M V30 36 H 3.988115 3.137371 -2.076490 0 M V30 37 H 5.799840 2.747765 -0.406233 0 M V30 38 H 3.489661 -0.340622 1.416784 0 M V30 39 H 2.629800 -4.262299 0.770253 0 M V30 40 H -2.382915 -2.961397 0.748655 0 M V30 41 H -1.700551 -4.496330 0.980266 0 M V30 42 H -2.276853 1.527966 0.447569 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 1 30 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 27 M V30 8 1 4 5 M V30 9 1 4 31 M V30 10 1 5 6 M V30 11 1 5 32 M V30 12 1 6 7 M V30 13 1 6 33 M V30 14 1 7 8 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 34 M V30 20 1 10 11 M V30 21 1 10 20 M V30 22 1 11 12 M V30 23 1 11 19 M V30 24 1 12 13 M V30 25 1 12 35 M V30 26 1 13 14 M V30 27 1 13 36 M V30 28 1 14 15 M V30 29 1 14 37 M V30 30 1 15 16 M V30 31 1 15 19 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 19 38 M V30 35 1 20 21 M V30 36 1 20 26 M V30 37 1 21 22 M V30 38 1 22 23 M V30 39 1 22 39 M V30 40 1 23 24 M V30 41 1 24 25 M V30 42 1 24 26 M V30 43 1 25 40 M V30 44 1 25 41 M V30 45 1 27 42 M V30 END BOND M V30 END CTAB M END [\V3000]

e4fed9e7851fc7cc9e12e841b7c2a3b1f190174f3e8a08b59d5bcf3cf8b1b38f

[H]C1NC(N([H])[H])C2C(C3C([H])C([H])C([H])C(OC([H])([H])[H])C3[H])C([H])N(C3C([H])C([H])C([H])C(C(O)O)C3[H])C2N1

[XYZ] 42 H15 C20 N4 O3 C -4.137 2.879 1.226 O -4.904 1.876 0.713 C -4.221 0.812 0.121 C -4.984 -0.258 -0.359 C -4.312 -1.205 -1.231 C -2.930 -1.250 -1.350 C -2.150 -0.281 -0.814 C -0.696 -0.472 -0.820 C 0.264 0.519 -0.790 N 1.378 0.037 -0.214 C 2.584 0.717 -0.300 C 2.992 1.222 -1.525 C 4.357 1.527 -1.633 C 5.267 1.629 -0.524 C 4.838 0.930 0.593 C 5.658 1.123 1.841 O 5.596 0.238 2.684 O 6.090 2.293 1.908 C 3.498 0.518 0.666 C 1.203 -1.335 -0.010 N 2.084 -2.113 0.571 C 1.709 -3.415 0.527 N 0.424 -3.872 0.430 C -0.489 -2.950 0.090 N -1.711 -3.208 0.534 C -0.070 -1.672 -0.387 C -2.824 0.724 -0.114 H -3.664 3.339 0.351 H -4.829 3.549 1.720 H -3.468 2.412 1.961 H -6.075 -0.159 -0.314 H -4.890 -1.997 -1.678 H -2.427 -1.958 -2.033 H 0.250 1.472 -1.289 H 2.293 1.337 -2.412 H 4.625 2.144 -2.481 H 6.239 2.041 -0.643 H 3.282 0.034 1.601 H 2.537 -4.109 0.678 H -2.374 -2.443 0.716 H -1.839 -3.884 1.301 H -2.207 1.592 0.178[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -4.1373 2.8794 1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9038 1.8755 0.7132 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 0.8117 0.1215 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9836 -0.2583 -0.3588 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3116 -1.2050 -1.2310 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9302 -1.2498 -1.3501 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1505 -0.2812 -0.8139 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6961 -0.4723 -0.8197 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2644 0.5189 -0.7900 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3781 0.0372 -0.2139 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 0.7169 -0.3000 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9921 1.2223 -1.5248 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3574 1.5273 -1.6334 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2668 1.6289 -0.5243 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8382 0.9300 0.5932 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6581 1.1235 1.8410 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5965 0.2379 2.6843 O 0 0 0 0 0 1 0 0 0 0 0 0 6.0897 2.2928 1.9083 O 0 0 0 0 0 1 0 0 0 0 0 0 3.4982 0.5178 0.6657 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2026 -1.3354 -0.0100 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0837 -2.1134 0.5715 N 0 0 0 0 0 2 0 0 0 0 0 0 1.7087 -3.4150 0.5268 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4239 -3.8716 0.4302 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4890 -2.9501 0.0901 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7112 -3.2082 0.5336 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 -1.6718 -0.3869 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8245 0.7238 -0.1144 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6644 3.3391 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8294 3.5485 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4682 2.4125 1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0746 -0.1585 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 -1.9971 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 -1.9576 -2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 1.4722 -1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 1.3368 -2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6251 2.1438 -2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2391 2.0409 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2815 0.0344 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.1087 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3736 -2.4432 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 -3.8844 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2072 1.5920 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 3 4 1 0 3 27 1 0 4 5 1 0 4 31 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 34 1 0 10 11 1 0 10 20 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 37 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 18 1 0 19 38 1 0 20 21 1 0 20 26 1 0 21 22 1 0 22 23 1 0 22 39 1 0 23 24 1 0 24 25 1 0 24 26 1 0 25 40 1 0 25 41 1 0 27 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.137303 2.879420 1.225687 0 M V30 2 O -4.903780 1.875518 0.713214 0 M V30 3 C -4.221481 0.811694 0.121465 0 VAL=3 M V30 4 C -4.983607 -0.258292 -0.358835 0 VAL=3 M V30 5 C -4.311606 -1.204968 -1.231032 0 VAL=3 M V30 6 C -2.930171 -1.249792 -1.350148 0 VAL=3 M V30 7 C -2.150479 -0.281234 -0.813896 0 VAL=3 M V30 8 C -0.696061 -0.472271 -0.819664 0 VAL=3 M V30 9 C 0.264386 0.518879 -0.789954 0 VAL=3 M V30 10 N 1.378121 0.037243 -0.213932 0 M V30 11 C 2.583949 0.716887 -0.300007 0 VAL=3 M V30 12 C 2.992147 1.222347 -1.524757 0 VAL=3 M V30 13 C 4.357366 1.527271 -1.633439 0 VAL=3 M V30 14 C 5.266795 1.628918 -0.524318 0 VAL=3 M V30 15 C 4.838246 0.930032 0.593219 0 VAL=3 M V30 16 C 5.658096 1.123457 1.840977 0 VAL=3 M V30 17 O 5.596483 0.237888 2.684289 0 VAL=1 M V30 18 O 6.089734 2.292772 1.908334 0 VAL=1 M V30 19 C 3.498179 0.517788 0.665699 0 VAL=3 M V30 20 C 1.202585 -1.335373 -0.010016 0 VAL=3 M V30 21 N 2.083724 -2.113431 0.571490 0 VAL=2 M V30 22 C 1.708655 -3.415031 0.526809 0 VAL=3 M V30 23 N 0.423947 -3.871611 0.430158 0 VAL=2 M V30 24 C -0.488998 -2.950120 0.090128 0 VAL=3 M V30 25 N -1.711209 -3.208197 0.533628 0 M V30 26 C -0.069919 -1.671781 -0.386916 0 VAL=3 M V30 27 C -2.824479 0.723792 -0.114434 0 VAL=3 M V30 28 H -3.664402 3.339104 0.351030 0 M V30 29 H -4.829409 3.548527 1.720426 0 M V30 30 H -3.468242 2.412486 1.960866 0 M V30 31 H -6.074648 -0.158530 -0.314035 0 M V30 32 H -4.889884 -1.997140 -1.677585 0 M V30 33 H -2.426609 -1.957608 -2.032870 0 M V30 34 H 0.249791 1.472198 -1.289172 0 M V30 35 H 2.293161 1.336848 -2.412057 0 M V30 36 H 4.625062 2.143848 -2.480589 0 M V30 37 H 6.239142 2.040883 -0.643309 0 M V30 38 H 3.281543 0.034376 1.601020 0 M V30 39 H 2.536886 -4.108669 0.677786 0 M V30 40 H -2.373612 -2.443246 0.716159 0 M V30 41 H -1.839312 -3.884351 1.300850 0 M V30 42 H -2.207233 1.591985 0.177929 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 1 30 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 27 M V30 8 1 4 5 M V30 9 1 4 31 M V30 10 1 5 6 M V30 11 1 5 32 M V30 12 1 6 7 M V30 13 1 6 33 M V30 14 1 7 8 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 34 M V30 20 1 10 11 M V30 21 1 10 20 M V30 22 1 11 12 M V30 23 1 11 19 M V30 24 1 12 13 M V30 25 1 12 35 M V30 26 1 13 14 M V30 27 1 13 36 M V30 28 1 14 15 M V30 29 1 14 37 M V30 30 1 15 16 M V30 31 1 15 19 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 19 38 M V30 35 1 20 21 M V30 36 1 20 26 M V30 37 1 21 22 M V30 38 1 22 23 M V30 39 1 22 39 M V30 40 1 23 24 M V30 41 1 24 25 M V30 42 1 24 26 M V30 43 1 25 40 M V30 44 1 25 41 M V30 45 1 27 42 M V30 END BOND M V30 END CTAB M END [\V3000]

70373e402a1aef45c81525716d2f499e0002ec5d6dd242ebad197d330f1a83b4

[H]C1NC(N([H])[H])C2C(C3C([H])C([H])C([H])C(OC([H])([H])[H])C3[H])C([H])N(C3C([H])C([H])C([H])C(C(O)O)C3[H])C2N1

[XYZ] 42 H15 C20 N4 O3 C -5.763 2.629 -0.218 O -5.340 1.690 0.797 C -4.392 0.770 0.281 C -5.085 -0.190 -0.404 C -4.375 -0.949 -1.331 C -2.992 -0.866 -1.329 C -2.189 -0.149 -0.375 C -0.677 -0.301 -0.163 C 0.303 0.663 -0.373 N 1.531 0.051 -0.151 C 2.743 0.787 -0.386 C 3.131 1.467 -1.534 C 4.394 1.977 -1.612 C 5.330 1.791 -0.581 C 4.961 1.042 0.568 C 5.919 0.805 1.776 O 5.332 0.158 2.716 O 7.145 1.089 1.653 C 3.660 0.616 0.651 C 1.320 -1.279 0.081 N 2.314 -2.143 0.241 C 1.906 -3.355 0.566 N 0.616 -3.815 0.544 C -0.418 -2.914 0.397 N -1.616 -3.344 0.050 C -0.054 -1.545 0.235 C -2.956 0.771 0.389 H -6.446 2.113 -1.031 H -6.197 3.520 0.160 H -5.021 3.198 -0.832 H -6.067 -0.346 -0.457 H -4.926 -1.426 -2.066 H -2.524 -1.651 -1.843 H 0.264 1.675 -0.697 H 2.429 1.627 -2.403 H 4.693 2.510 -2.508 H 6.288 2.334 -0.632 H 3.346 0.170 1.567 H 2.770 -4.032 0.769 H -2.360 -2.729 0.382 H -1.809 -4.350 0.187 H -2.500 1.498 1.074[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -5.7634 2.6286 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3398 1.6899 0.7966 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3923 0.7698 0.2808 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0849 -0.1900 -0.4042 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3749 -0.9493 -1.3314 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9915 -0.8657 -1.3293 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1885 -0.1494 -0.3752 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6772 -0.3010 -0.1630 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3033 0.6631 -0.3726 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5310 0.0510 -0.1505 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7433 0.7866 -0.3859 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1308 1.4672 -1.5341 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3940 1.9773 -1.6117 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3302 1.7914 -0.5810 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9608 1.0420 0.5679 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9191 0.8046 1.7761 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3318 0.1576 2.7163 O 0 0 0 0 0 1 0 0 0 0 0 0 7.1446 1.0885 1.6535 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6598 0.6159 0.6508 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3202 -1.2793 0.0813 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3135 -2.1431 0.2414 N 0 0 0 0 0 2 0 0 0 0 0 0 1.9062 -3.3546 0.5662 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6165 -3.8150 0.5440 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4185 -2.9139 0.3966 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6165 -3.3444 0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 -1.5451 0.2347 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9562 0.7711 0.3889 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.4464 2.1134 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1970 3.5199 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0214 3.1984 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0667 -0.3464 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9259 -1.4264 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5235 -1.6511 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2643 1.6754 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 1.6270 -2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6928 2.5100 -2.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2884 2.3344 -0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 0.1698 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 -4.0323 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3603 -2.7289 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8092 -4.3503 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 1.4981 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 3 4 1 0 3 27 1 0 4 5 1 0 4 31 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 34 1 0 10 11 1 0 10 20 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 37 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 18 1 0 19 38 1 0 20 21 1 0 20 26 1 0 21 22 1 0 22 23 1 0 22 39 1 0 23 24 1 0 24 25 1 0 24 26 1 0 25 40 1 0 25 41 1 0 27 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.763392 2.628620 -0.217650 0 M V30 2 O -5.339816 1.689853 0.796586 0 M V30 3 C -4.392316 0.769846 0.280823 0 VAL=3 M V30 4 C -5.084866 -0.189966 -0.404227 0 VAL=3 M V30 5 C -4.374922 -0.949284 -1.331419 0 VAL=3 M V30 6 C -2.991524 -0.865729 -1.329329 0 VAL=3 M V30 7 C -2.188540 -0.149425 -0.375189 0 VAL=3 M V30 8 C -0.677162 -0.300968 -0.163026 0 VAL=3 M V30 9 C 0.303332 0.663061 -0.372572 0 VAL=3 M V30 10 N 1.530988 0.050996 -0.150527 0 M V30 11 C 2.743298 0.786619 -0.385862 0 VAL=3 M V30 12 C 3.130762 1.467164 -1.534116 0 VAL=3 M V30 13 C 4.393980 1.977349 -1.611696 0 VAL=3 M V30 14 C 5.330171 1.791350 -0.580984 0 VAL=3 M V30 15 C 4.960819 1.041970 0.567938 0 VAL=3 M V30 16 C 5.919120 0.804610 1.776081 0 VAL=3 M V30 17 O 5.331848 0.157635 2.716259 0 VAL=1 M V30 18 O 7.144639 1.088502 1.653475 0 VAL=1 M V30 19 C 3.659842 0.615885 0.650774 0 VAL=3 M V30 20 C 1.320154 -1.279282 0.081287 0 VAL=3 M V30 21 N 2.313509 -2.143101 0.241448 0 VAL=2 M V30 22 C 1.906156 -3.354551 0.566167 0 VAL=3 M V30 23 N 0.616457 -3.815003 0.544018 0 VAL=2 M V30 24 C -0.418482 -2.913948 0.396633 0 VAL=3 M V30 25 N -1.616496 -3.344425 0.049867 0 M V30 26 C -0.054453 -1.545058 0.234718 0 VAL=3 M V30 27 C -2.956212 0.771081 0.388949 0 VAL=3 M V30 28 H -6.446389 2.113416 -1.031097 0 M V30 29 H -6.197027 3.519939 0.159643 0 M V30 30 H -5.021446 3.198382 -0.832294 0 M V30 31 H -6.066680 -0.346416 -0.457450 0 M V30 32 H -4.925857 -1.426425 -2.066363 0 M V30 33 H -2.523544 -1.651084 -1.843366 0 M V30 34 H 0.264255 1.675402 -0.696754 0 M V30 35 H 2.428671 1.627031 -2.402957 0 M V30 36 H 4.692776 2.509963 -2.508207 0 M V30 37 H 6.288397 2.334414 -0.631795 0 M V30 38 H 3.346080 0.169838 1.566657 0 M V30 39 H 2.770209 -4.032314 0.768722 0 M V30 40 H -2.360340 -2.728948 0.382082 0 M V30 41 H -1.809233 -4.350269 0.186558 0 M V30 42 H -2.499509 1.498086 1.074269 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 1 30 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 27 M V30 8 1 4 5 M V30 9 1 4 31 M V30 10 1 5 6 M V30 11 1 5 32 M V30 12 1 6 7 M V30 13 1 6 33 M V30 14 1 7 8 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 34 M V30 20 1 10 11 M V30 21 1 10 20 M V30 22 1 11 12 M V30 23 1 11 19 M V30 24 1 12 13 M V30 25 1 12 35 M V30 26 1 13 14 M V30 27 1 13 36 M V30 28 1 14 15 M V30 29 1 14 37 M V30 30 1 15 16 M V30 31 1 15 19 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 19 38 M V30 35 1 20 21 M V30 36 1 20 26 M V30 37 1 21 22 M V30 38 1 22 23 M V30 39 1 22 39 M V30 40 1 23 24 M V30 41 1 24 25 M V30 42 1 24 26 M V30 43 1 25 40 M V30 44 1 25 41 M V30 45 1 27 42 M V30 END BOND M V30 END CTAB M END [\V3000]

d1aa91137d9026aefbf537366229ae3e5219bc4c02a8b58f501a4446e98ad179

[H]C1NC(N([H])[H])C2C(C3C([H])C([H])C([H])C(OC([H])([H])[H])C3[H])C([H])N(C3C([H])C([H])C([H])C(C(O)O)C3[H])C2N1

[XYZ] 42 H15 C20 N4 O3 C -4.386 3.194 0.746 O -4.957 2.072 0.022 C -4.243 0.992 -0.398 C -5.131 -0.033 -0.873 C -4.584 -1.153 -1.360 C -3.141 -1.383 -1.364 C -2.332 -0.532 -0.636 C -0.890 -0.622 -0.337 C 0.001 0.474 -0.151 N 1.256 0.073 0.347 C 2.503 0.725 0.181 C 2.564 1.611 -0.935 C 3.778 2.203 -1.195 C 4.713 2.103 -0.216 C 4.687 1.147 0.764 C 6.159 0.884 1.393 O 6.378 1.241 2.560 O 6.733 0.183 0.518 C 3.494 0.538 1.056 C 1.221 -1.258 0.432 N 2.132 -2.046 1.026 C 1.928 -3.334 0.967 N 0.858 -3.891 0.438 C -0.206 -3.150 0.168 N -1.353 -3.686 -0.355 C -0.104 -1.747 0.064 C -2.943 0.652 -0.110 H -3.687 3.798 0.114 H -5.296 3.831 1.060 H -3.871 2.862 1.675 H -6.214 0.016 -1.043 H -5.059 -1.904 -1.985 H -2.792 -2.138 -2.081 H -0.140 1.541 -0.248 H 1.866 1.580 -1.749 H 4.062 2.748 -2.051 H 5.691 2.472 -0.365 H 3.460 -0.061 1.944 H 2.666 -3.982 1.355 H -1.910 -2.951 -0.788 H -1.269 -4.393 -1.079 H -2.384 1.429 0.450[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -4.3859 3.1938 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9567 2.0724 0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2428 0.9918 -0.3978 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1308 -0.0332 -0.8728 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5844 -1.1533 -1.3600 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1414 -1.3831 -1.3641 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3320 -0.5324 -0.6360 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8903 -0.6218 -0.3372 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0007 0.4741 -0.1509 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2560 0.0726 0.3473 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5029 0.7254 0.1811 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5637 1.6107 -0.9354 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7779 2.2033 -1.1955 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7130 2.1034 -0.2163 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6865 1.1469 0.7640 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1590 0.8845 1.3931 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3778 1.2407 2.5595 O 0 0 0 0 0 1 0 0 0 0 0 0 6.7328 0.1828 0.5176 O 0 0 0 0 0 1 0 0 0 0 0 0 3.4944 0.5381 1.0562 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2215 -1.2579 0.4316 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1325 -2.0456 1.0256 N 0 0 0 0 0 2 0 0 0 0 0 0 1.9279 -3.3337 0.9672 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8577 -3.8913 0.4378 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.2059 -3.1503 0.1678 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3532 -3.6865 -0.3553 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1039 -1.7474 0.0644 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9429 0.6520 -0.1099 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6875 3.7982 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2963 3.8307 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8711 2.8615 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2145 0.0162 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0586 -1.9044 -1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7919 -2.1379 -2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 1.5412 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8664 1.5799 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0617 2.7480 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6907 2.4724 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 -0.0608 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 -3.9820 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9101 -2.9509 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2689 -4.3935 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 1.4289 0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 3 4 1 0 3 27 1 0 4 5 1 0 4 31 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 34 1 0 10 11 1 0 10 20 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 37 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 18 1 0 19 38 1 0 20 21 1 0 20 26 1 0 21 22 1 0 22 23 1 0 22 39 1 0 23 24 1 0 24 25 1 0 24 26 1 0 25 40 1 0 25 41 1 0 27 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.385901 3.193789 0.746447 0 M V30 2 O -4.956707 2.072385 0.021574 0 M V30 3 C -4.242803 0.991804 -0.397793 0 VAL=3 M V30 4 C -5.130843 -0.033234 -0.872785 0 VAL=3 M V30 5 C -4.584354 -1.153335 -1.359994 0 VAL=3 M V30 6 C -3.141388 -1.383102 -1.364142 0 VAL=3 M V30 7 C -2.332047 -0.532375 -0.635960 0 VAL=3 M V30 8 C -0.890275 -0.621827 -0.337229 0 VAL=3 M V30 9 C 0.000668 0.474062 -0.150873 0 VAL=3 M V30 10 N 1.255957 0.072556 0.347339 0 M V30 11 C 2.502930 0.725383 0.181087 0 VAL=3 M V30 12 C 2.563714 1.610689 -0.935439 0 VAL=3 M V30 13 C 3.777929 2.203319 -1.195467 0 VAL=3 M V30 14 C 4.712978 2.103412 -0.216286 0 VAL=3 M V30 15 C 4.686519 1.146856 0.763997 0 VAL=3 M V30 16 C 6.159015 0.884484 1.393099 0 VAL=3 M V30 17 O 6.377834 1.240662 2.559549 0 VAL=1 M V30 18 O 6.732761 0.182798 0.517574 0 VAL=1 M V30 19 C 3.494414 0.538092 1.056179 0 VAL=3 M V30 20 C 1.221467 -1.257932 0.431587 0 VAL=3 M V30 21 N 2.132463 -2.045587 1.025575 0 VAL=2 M V30 22 C 1.927889 -3.333699 0.967184 0 VAL=3 M V30 23 N 0.857709 -3.891285 0.437754 0 VAL=2 M V30 24 C -0.205936 -3.150280 0.167768 0 VAL=3 M V30 25 N -1.353224 -3.686453 -0.355293 0 M V30 26 C -0.103858 -1.747429 0.064354 0 VAL=3 M V30 27 C -2.942889 0.652037 -0.109874 0 VAL=3 M V30 28 H -3.687492 3.798225 0.114318 0 M V30 29 H -5.296303 3.830700 1.059864 0 M V30 30 H -3.871051 2.861526 1.674521 0 M V30 31 H -6.214474 0.016198 -1.042902 0 M V30 32 H -5.058554 -1.904365 -1.985251 0 M V30 33 H -2.791865 -2.137937 -2.081276 0 M V30 34 H -0.140139 1.541168 -0.247652 0 M V30 35 H 1.866366 1.579928 -1.748867 0 M V30 36 H 4.061695 2.747957 -2.051154 0 M V30 37 H 5.690653 2.472415 -0.365498 0 M V30 38 H 3.460474 -0.060812 1.944343 0 M V30 39 H 2.666208 -3.981958 1.355035 0 M V30 40 H -1.910070 -2.950880 -0.787787 0 M V30 41 H -1.268909 -4.393459 -1.079382 0 M V30 42 H -2.384340 1.428893 0.449521 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 1 30 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 27 M V30 8 1 4 5 M V30 9 1 4 31 M V30 10 1 5 6 M V30 11 1 5 32 M V30 12 1 6 7 M V30 13 1 6 33 M V30 14 1 7 8 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 34 M V30 20 1 10 11 M V30 21 1 10 20 M V30 22 1 11 12 M V30 23 1 11 19 M V30 24 1 12 13 M V30 25 1 12 35 M V30 26 1 13 14 M V30 27 1 13 36 M V30 28 1 14 15 M V30 29 1 14 37 M V30 30 1 15 16 M V30 31 1 15 19 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 19 38 M V30 35 1 20 21 M V30 36 1 20 26 M V30 37 1 21 22 M V30 38 1 22 23 M V30 39 1 22 39 M V30 40 1 23 24 M V30 41 1 24 25 M V30 42 1 24 26 M V30 43 1 25 40 M V30 44 1 25 41 M V30 45 1 27 42 M V30 END BOND M V30 END CTAB M END [\V3000]

0daad84644cf659d3d54031af0c8eccea47581b49bfc0e39bda31290c446d819

[H]C1NC(N([H])[H])C2C(C3C([H])C([H])C([H])C(OC([H])([H])[H])C3[H])C([H])N(C3C([H])C([H])C([H])C(C(O)O)C3[H])C2N1

[XYZ] 42 H15 C20 N4 O3 C -4.358 3.424 0.156 O -4.984 2.197 -0.235 C -4.320 1.019 -0.348 C -5.029 0.004 -1.009 C -4.342 -1.206 -1.226 C -3.004 -1.371 -0.890 C -2.276 -0.423 -0.168 C -0.868 -0.615 0.054 C 0.068 0.389 -0.175 N 1.342 -0.118 -0.089 C 2.547 0.696 -0.081 C 2.538 1.822 -0.964 C 3.661 2.615 -1.038 C 4.784 2.294 -0.230 C 4.752 1.185 0.633 C 6.074 0.865 1.518 O 5.993 -0.074 2.309 O 7.017 1.626 1.260 C 3.627 0.384 0.741 C 1.234 -1.458 0.160 N 2.288 -2.319 0.191 C 1.909 -3.630 0.278 N 0.642 -4.062 0.447 C -0.375 -3.204 0.391 N -1.599 -3.794 0.550 C -0.120 -1.811 0.218 C -2.979 0.765 0.143 H -3.445 3.628 -0.504 H -5.058 4.313 0.041 H -3.999 3.314 1.200 H -6.050 0.281 -1.426 H -4.838 -2.007 -1.722 H -2.536 -2.294 -1.195 H -0.116 1.434 -0.269 H 1.651 2.115 -1.543 H 3.688 3.448 -1.774 H 5.685 2.930 -0.339 H 3.663 -0.475 1.461 H 2.683 -4.394 0.329 H -2.399 -3.238 0.814 H -1.428 -4.639 1.077 H -2.483 1.569 0.641[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -4.3576 3.4239 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9836 2.1965 -0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 1.0194 -0.3478 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0287 0.0043 -1.0087 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3423 -1.2063 -1.2264 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0040 -1.3711 -0.8903 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2765 -0.4230 -0.1683 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8683 -0.6153 0.0535 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0676 0.3892 -0.1747 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3423 -0.1183 -0.0887 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 0.6957 -0.0814 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5380 1.8216 -0.9637 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6612 2.6148 -1.0378 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7838 2.2941 -0.2298 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7519 1.1853 0.6332 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0741 0.8652 1.5185 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9934 -0.0739 2.3088 O 0 0 0 0 0 1 0 0 0 0 0 0 7.0168 1.6263 1.2603 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6268 0.3838 0.7411 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2339 -1.4580 0.1598 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2879 -2.3190 0.1913 N 0 0 0 0 0 2 0 0 0 0 0 0 1.9090 -3.6302 0.2775 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6423 -4.0625 0.4474 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.3749 -3.2035 0.3910 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5991 -3.7939 0.5502 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1204 -1.8105 0.2177 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9787 0.7652 0.1432 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4452 3.6276 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0579 4.3131 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9993 3.3144 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0505 0.2811 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8378 -2.0070 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5361 -2.2937 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 1.4340 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6505 2.1152 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6876 3.4477 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6847 2.9295 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 -0.4747 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6826 -4.3937 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 -3.2377 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -4.6391 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 1.5685 0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 3 4 1 0 3 27 1 0 4 5 1 0 4 31 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 34 1 0 10 11 1 0 10 20 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 37 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 18 1 0 19 38 1 0 20 21 1 0 20 26 1 0 21 22 1 0 22 23 1 0 22 39 1 0 23 24 1 0 24 25 1 0 24 26 1 0 25 40 1 0 25 41 1 0 27 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.357595 3.423873 0.156282 0 M V30 2 O -4.983648 2.196534 -0.234793 0 M V30 3 C -4.320267 1.019405 -0.347809 0 VAL=3 M V30 4 C -5.028749 0.004315 -1.008667 0 VAL=3 M V30 5 C -4.342283 -1.206328 -1.226352 0 VAL=3 M V30 6 C -3.004025 -1.371142 -0.890286 0 VAL=3 M V30 7 C -2.276488 -0.423040 -0.168310 0 VAL=3 M V30 8 C -0.868339 -0.615308 0.053539 0 VAL=3 M V30 9 C 0.067614 0.389222 -0.174742 0 VAL=3 M V30 10 N 1.342315 -0.118300 -0.088676 0 M V30 11 C 2.547212 0.695748 -0.081359 0 VAL=3 M V30 12 C 2.537981 1.821557 -0.963726 0 VAL=3 M V30 13 C 3.661250 2.614816 -1.037798 0 VAL=3 M V30 14 C 4.783775 2.294072 -0.229833 0 VAL=3 M V30 15 C 4.751940 1.185281 0.633213 0 VAL=3 M V30 16 C 6.074067 0.865213 1.518460 0 VAL=3 M V30 17 O 5.993353 -0.073891 2.308815 0 VAL=1 M V30 18 O 7.016847 1.626273 1.260261 0 VAL=1 M V30 19 C 3.626819 0.383826 0.741144 0 VAL=3 M V30 20 C 1.233891 -1.458004 0.159778 0 VAL=3 M V30 21 N 2.287949 -2.318986 0.191342 0 VAL=2 M V30 22 C 1.908983 -3.630210 0.277523 0 VAL=3 M V30 23 N 0.642290 -4.062476 0.447440 0 VAL=2 M V30 24 C -0.374942 -3.203519 0.391049 0 VAL=3 M V30 25 N -1.599074 -3.793860 0.550247 0 M V30 26 C -0.120415 -1.810507 0.217713 0 VAL=3 M V30 27 C -2.978717 0.765167 0.143237 0 VAL=3 M V30 28 H -3.445173 3.627557 -0.504119 0 M V30 29 H -5.057936 4.313087 0.040994 0 M V30 30 H -3.999342 3.314428 1.200403 0 M V30 31 H -6.050473 0.281120 -1.426452 0 M V30 32 H -4.837804 -2.007002 -1.721552 0 M V30 33 H -2.536124 -2.293709 -1.194767 0 M V30 34 H -0.115870 1.434005 -0.269000 0 M V30 35 H 1.650531 2.115189 -1.543114 0 M V30 36 H 3.687621 3.447659 -1.773965 0 M V30 37 H 5.684711 2.929505 -0.339129 0 M V30 38 H 3.662517 -0.474716 1.461036 0 M V30 39 H 2.682559 -4.393701 0.329300 0 M V30 40 H -2.398991 -3.237652 0.814448 0 M V30 41 H -1.427882 -4.639056 1.077347 0 M V30 42 H -2.483008 1.568510 0.641350 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 1 30 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 27 M V30 8 1 4 5 M V30 9 1 4 31 M V30 10 1 5 6 M V30 11 1 5 32 M V30 12 1 6 7 M V30 13 1 6 33 M V30 14 1 7 8 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 34 M V30 20 1 10 11 M V30 21 1 10 20 M V30 22 1 11 12 M V30 23 1 11 19 M V30 24 1 12 13 M V30 25 1 12 35 M V30 26 1 13 14 M V30 27 1 13 36 M V30 28 1 14 15 M V30 29 1 14 37 M V30 30 1 15 16 M V30 31 1 15 19 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 19 38 M V30 35 1 20 21 M V30 36 1 20 26 M V30 37 1 21 22 M V30 38 1 22 23 M V30 39 1 22 39 M V30 40 1 23 24 M V30 41 1 24 25 M V30 42 1 24 26 M V30 43 1 25 40 M V30 44 1 25 41 M V30 45 1 27 42 M V30 END BOND M V30 END CTAB M END [\V3000]

dd3bae762380d0a2174b26da0e512e302be2e3eec2221f0f0de416fc53b2c808

[H]C1NC(N([H])[H])C2C(C3C([H])C([H])C([H])C(OC([H])([H])[H])C3[H])C([H])N(C3C([H])C([H])C([H])C(C(O)O)C3[H])C2N1

[XYZ] 42 H15 C20 N4 O3 C -4.482 2.897 0.935 O -5.092 1.900 0.134 C -4.352 0.825 -0.325 C -4.997 -0.201 -1.068 C -4.261 -1.263 -1.561 C -2.897 -1.353 -1.327 C -2.258 -0.368 -0.538 C -0.834 -0.461 -0.269 C 0.074 0.587 -0.376 N 1.318 0.078 -0.115 C 2.549 0.809 -0.185 C 2.750 1.795 -1.163 C 3.969 2.423 -1.291 C 5.034 2.032 -0.448 C 4.853 1.077 0.514 C 6.033 0.717 1.530 O 5.861 -0.376 2.163 O 6.945 1.595 1.495 C 3.597 0.474 0.670 C 1.206 -1.267 0.188 N 2.203 -2.118 0.469 C 1.827 -3.309 0.817 N 0.542 -3.783 0.859 C -0.427 -2.960 0.478 N -1.725 -3.488 0.526 C -0.116 -1.627 0.154 C -2.977 0.731 -0.056 H -3.668 3.404 0.352 H -5.291 3.604 1.133 H -4.151 2.557 1.918 H -6.060 -0.065 -1.353 H -4.691 -2.068 -2.164 H -2.243 -2.178 -1.732 H -0.064 1.625 -0.534 H 1.881 2.087 -1.810 H 4.131 3.222 -2.036 H 6.006 2.528 -0.443 H 3.535 -0.345 1.401 H 2.606 -4.044 1.058 H -2.410 -2.867 0.983 H -1.703 -4.343 1.026 H -2.419 1.452 0.549[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -4.4823 2.8966 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0923 1.8997 0.1344 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3518 0.8249 -0.3246 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9965 -0.2011 -1.0676 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2610 -1.2631 -1.5610 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8969 -1.3533 -1.3269 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2582 -0.3680 -0.5384 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8338 -0.4613 -0.2688 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0740 0.5869 -0.3764 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3176 0.0780 -0.1152 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5493 0.8094 -0.1851 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7504 1.7949 -1.1635 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9688 2.4227 -1.2912 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0345 2.0323 -0.4485 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8533 1.0766 0.5138 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0334 0.7172 1.5297 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8609 -0.3755 2.1628 O 0 0 0 0 0 1 0 0 0 0 0 0 6.9448 1.5948 1.4952 O 0 0 0 0 0 1 0 0 0 0 0 0 3.5973 0.4737 0.6696 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2061 -1.2668 0.1879 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2027 -2.1181 0.4688 N 0 0 0 0 0 2 0 0 0 0 0 0 1.8270 -3.3088 0.8175 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5416 -3.7833 0.8593 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4271 -2.9599 0.4778 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7247 -3.4882 0.5263 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1161 -1.6266 0.1544 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9765 0.7308 -0.0558 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6682 3.4042 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2914 3.6037 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1505 2.5571 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0600 -0.0648 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6911 -2.0679 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2434 -2.1783 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 1.6254 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8808 2.0866 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1308 3.2221 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0061 2.5277 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5348 -0.3446 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 -4.0444 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4102 -2.8668 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 -4.3429 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4191 1.4520 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 3 4 1 0 3 27 1 0 4 5 1 0 4 31 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 34 1 0 10 11 1 0 10 20 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 37 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 18 1 0 19 38 1 0 20 21 1 0 20 26 1 0 21 22 1 0 22 23 1 0 22 39 1 0 23 24 1 0 24 25 1 0 24 26 1 0 25 40 1 0 25 41 1 0 27 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.482309 2.896555 0.934523 0 M V30 2 O -5.092337 1.899727 0.134433 0 M V30 3 C -4.351773 0.824916 -0.324648 0 VAL=3 M V30 4 C -4.996514 -0.201129 -1.067605 0 VAL=3 M V30 5 C -4.260999 -1.263076 -1.561005 0 VAL=3 M V30 6 C -2.896904 -1.353335 -1.326890 0 VAL=3 M V30 7 C -2.258211 -0.368041 -0.538444 0 VAL=3 M V30 8 C -0.833838 -0.461267 -0.268815 0 VAL=3 M V30 9 C 0.074048 0.586855 -0.376437 0 VAL=3 M V30 10 N 1.317628 0.078012 -0.115244 0 M V30 11 C 2.549250 0.809392 -0.185099 0 VAL=3 M V30 12 C 2.750444 1.794915 -1.163450 0 VAL=3 M V30 13 C 3.968844 2.422667 -1.291244 0 VAL=3 M V30 14 C 5.034464 2.032300 -0.448457 0 VAL=3 M V30 15 C 4.853254 1.076617 0.513770 0 VAL=3 M V30 16 C 6.033431 0.717173 1.529699 0 VAL=3 M V30 17 O 5.860875 -0.375501 2.162782 0 VAL=1 M V30 18 O 6.944844 1.594837 1.495182 0 VAL=1 M V30 19 C 3.597282 0.473703 0.669574 0 VAL=3 M V30 20 C 1.206127 -1.266820 0.187917 0 VAL=3 M V30 21 N 2.202702 -2.118073 0.468784 0 VAL=2 M V30 22 C 1.826986 -3.308776 0.817453 0 VAL=3 M V30 23 N 0.541578 -3.783263 0.859301 0 VAL=2 M V30 24 C -0.427099 -2.959921 0.477829 0 VAL=3 M V30 25 N -1.724717 -3.488214 0.526321 0 M V30 26 C -0.116067 -1.626554 0.154430 0 VAL=3 M V30 27 C -2.976510 0.730843 -0.055824 0 VAL=3 M V30 28 H -3.668150 3.404178 0.351979 0 M V30 29 H -5.291355 3.603668 1.133315 0 M V30 30 H -4.150535 2.557127 1.917993 0 M V30 31 H -6.059953 -0.064826 -1.352993 0 M V30 32 H -4.691086 -2.067910 -2.163879 0 M V30 33 H -2.243378 -2.178270 -1.731863 0 M V30 34 H -0.063504 1.625397 -0.534366 0 M V30 35 H 1.880810 2.086557 -1.809994 0 M V30 36 H 4.130845 3.222088 -2.035621 0 M V30 37 H 6.006129 2.527733 -0.442694 0 M V30 38 H 3.534778 -0.344552 1.400750 0 M V30 39 H 2.605781 -4.044438 1.057887 0 M V30 40 H -2.410227 -2.866828 0.982598 0 M V30 41 H -1.702969 -4.342937 1.026388 0 M V30 42 H -2.419115 1.451989 0.549085 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 1 30 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 27 M V30 8 1 4 5 M V30 9 1 4 31 M V30 10 1 5 6 M V30 11 1 5 32 M V30 12 1 6 7 M V30 13 1 6 33 M V30 14 1 7 8 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 34 M V30 20 1 10 11 M V30 21 1 10 20 M V30 22 1 11 12 M V30 23 1 11 19 M V30 24 1 12 13 M V30 25 1 12 35 M V30 26 1 13 14 M V30 27 1 13 36 M V30 28 1 14 15 M V30 29 1 14 37 M V30 30 1 15 16 M V30 31 1 15 19 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 19 38 M V30 35 1 20 21 M V30 36 1 20 26 M V30 37 1 21 22 M V30 38 1 22 23 M V30 39 1 22 39 M V30 40 1 23 24 M V30 41 1 24 25 M V30 42 1 24 26 M V30 43 1 25 40 M V30 44 1 25 41 M V30 45 1 27 42 M V30 END BOND M V30 END CTAB M END [\V3000]

a3a748212773035b4beca31a373f98214a0189e1d58f2f110298640cd9f08813

[H]C1NC(N([H])[H])C2C(C3C([H])C([H])C([H])C(OC([H])([H])[H])C3[H])C([H])N(C3C([H])C([H])C([H])C(C(O)O)C3[H])C2N1

[XYZ] 42 H15 C20 N4 O3 C -4.217 3.315 0.632 O -4.902 2.094 0.266 C -4.223 0.965 -0.119 C -5.047 -0.002 -0.708 C -4.455 -1.168 -1.156 C -3.091 -1.368 -1.054 C -2.263 -0.416 -0.419 C -0.807 -0.582 -0.285 C 0.161 0.408 -0.428 N 1.399 -0.121 -0.275 C 2.617 0.594 -0.334 C 2.814 1.484 -1.395 C 3.964 2.249 -1.422 C 4.943 2.099 -0.438 C 4.754 1.182 0.606 C 5.796 1.072 1.818 O 5.428 0.325 2.740 O 6.817 1.743 1.656 C 3.591 0.429 0.649 C 1.279 -1.463 0.001 N 2.270 -2.314 0.209 C 1.888 -3.578 0.401 N 0.604 -4.003 0.483 C -0.378 -3.136 0.307 N -1.637 -3.656 0.454 C -0.101 -1.797 -0.036 C -2.837 0.763 0.016 H -3.506 3.694 -0.151 H -4.993 4.095 0.765 H -3.641 3.205 1.591 H -6.112 0.199 -0.831 H -5.051 -1.980 -1.608 H -2.675 -2.296 -1.477 H 0.032 1.465 -0.564 H 2.105 1.581 -2.229 H 4.161 2.932 -2.267 H 5.839 2.683 -0.438 H 3.461 -0.245 1.516 H 2.691 -4.314 0.551 H -2.347 -3.024 0.756 H -1.643 -4.539 0.951 H -2.245 1.504 0.532[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -4.2167 3.3149 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9017 2.0941 0.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2235 0.9645 -0.1194 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0470 -0.0019 -0.7076 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4547 -1.1679 -1.1563 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0907 -1.3682 -1.0545 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2632 -0.4164 -0.4188 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8069 -0.5821 -0.2853 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1613 0.4081 -0.4280 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3987 -0.1207 -0.2754 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6168 0.5943 -0.3339 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8144 1.4836 -1.3949 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9637 2.2491 -1.4220 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9425 2.0990 -0.4385 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7540 1.1821 0.6058 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7963 1.0720 1.8179 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4275 0.3245 2.7399 O 0 0 0 0 0 1 0 0 0 0 0 0 6.8170 1.7428 1.6555 O 0 0 0 0 0 1 0 0 0 0 0 0 3.5907 0.4287 0.6489 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2792 -1.4634 0.0014 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2698 -2.3143 0.2095 N 0 0 0 0 0 2 0 0 0 0 0 0 1.8878 -3.5775 0.4007 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6042 -4.0030 0.4831 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.3779 -3.1358 0.3074 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6375 -3.6561 0.4544 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 -1.7974 -0.0356 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8370 0.7627 0.0163 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5058 3.6941 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9927 4.0951 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6406 3.2049 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1124 0.1985 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0514 -1.9800 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6754 -2.2961 -1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0324 1.4654 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 1.5805 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1607 2.9316 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8393 2.6832 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 -0.2450 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 -4.3135 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3469 -3.0241 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 -4.5393 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 1.5041 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 3 4 1 0 3 27 1 0 4 5 1 0 4 31 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 34 1 0 10 11 1 0 10 20 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 37 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 18 1 0 19 38 1 0 20 21 1 0 20 26 1 0 21 22 1 0 22 23 1 0 22 39 1 0 23 24 1 0 24 25 1 0 24 26 1 0 25 40 1 0 25 41 1 0 27 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.216673 3.314863 0.632422 0 M V30 2 O -4.901657 2.094148 0.266122 0 M V30 3 C -4.223494 0.964527 -0.119378 0 VAL=3 M V30 4 C -5.046957 -0.001927 -0.707600 0 VAL=3 M V30 5 C -4.454689 -1.167926 -1.156318 0 VAL=3 M V30 6 C -3.090696 -1.368162 -1.054483 0 VAL=3 M V30 7 C -2.263242 -0.416363 -0.418799 0 VAL=3 M V30 8 C -0.806877 -0.582140 -0.285346 0 VAL=3 M V30 9 C 0.161281 0.408076 -0.428025 0 VAL=3 M V30 10 N 1.398674 -0.120695 -0.275357 0 M V30 11 C 2.616794 0.594301 -0.333866 0 VAL=3 M V30 12 C 2.814414 1.483569 -1.394923 0 VAL=3 M V30 13 C 3.963700 2.249102 -1.421961 0 VAL=3 M V30 14 C 4.942541 2.098971 -0.438496 0 VAL=3 M V30 15 C 4.753976 1.182062 0.605774 0 VAL=3 M V30 16 C 5.796318 1.072035 1.817903 0 VAL=3 M V30 17 O 5.427524 0.324523 2.739947 0 VAL=1 M V30 18 O 6.816975 1.742829 1.655533 0 VAL=1 M V30 19 C 3.590717 0.428719 0.648888 0 VAL=3 M V30 20 C 1.279238 -1.463389 0.001405 0 VAL=3 M V30 21 N 2.269771 -2.314343 0.209499 0 VAL=2 M V30 22 C 1.887798 -3.577530 0.400655 0 VAL=3 M V30 23 N 0.604207 -4.003041 0.483117 0 VAL=2 M V30 24 C -0.377929 -3.135846 0.307431 0 VAL=3 M V30 25 N -1.637464 -3.656076 0.454437 0 M V30 26 C -0.100982 -1.797353 -0.035608 0 VAL=3 M V30 27 C -2.837036 0.762697 0.016336 0 VAL=3 M V30 28 H -3.505821 3.694072 -0.150964 0 M V30 29 H -4.992716 4.095124 0.764872 0 M V30 30 H -3.640578 3.204892 1.590842 0 M V30 31 H -6.112447 0.198540 -0.830837 0 M V30 32 H -5.051399 -1.980033 -1.608116 0 M V30 33 H -2.675438 -2.296066 -1.476888 0 M V30 34 H 0.032360 1.465435 -0.563745 0 M V30 35 H 2.104505 1.580531 -2.228958 0 M V30 36 H 4.160738 2.931604 -2.266855 0 M V30 37 H 5.839331 2.683181 -0.438217 0 M V30 38 H 3.461344 -0.244971 1.516437 0 M V30 39 H 2.690613 -4.313502 0.551159 0 M V30 40 H -2.346907 -3.024075 0.756335 0 M V30 41 H -1.643453 -4.539258 0.950867 0 M V30 42 H -2.245023 1.504141 0.531718 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 1 30 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 27 M V30 8 1 4 5 M V30 9 1 4 31 M V30 10 1 5 6 M V30 11 1 5 32 M V30 12 1 6 7 M V30 13 1 6 33 M V30 14 1 7 8 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 34 M V30 20 1 10 11 M V30 21 1 10 20 M V30 22 1 11 12 M V30 23 1 11 19 M V30 24 1 12 13 M V30 25 1 12 35 M V30 26 1 13 14 M V30 27 1 13 36 M V30 28 1 14 15 M V30 29 1 14 37 M V30 30 1 15 16 M V30 31 1 15 19 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 19 38 M V30 35 1 20 21 M V30 36 1 20 26 M V30 37 1 21 22 M V30 38 1 22 23 M V30 39 1 22 39 M V30 40 1 23 24 M V30 41 1 24 25 M V30 42 1 24 26 M V30 43 1 25 40 M V30 44 1 25 41 M V30 45 1 27 42 M V30 END BOND M V30 END CTAB M END [\V3000]

083505ca84275d3987d1899190e82e07912ea840abc8a48ce7571ad4cb712c3c

[H]C1NC(N([H])[H])C2C(C3C([H])C([H])C([H])C(OC([H])([H])[H])C3[H])C([H])N(C3C([H])C([H])C([H])C(C(O)O)C3[H])C2N1

[XYZ] 42 H15 C20 N4 O3 C -6.706 -0.391 0.820 O -5.331 -0.704 0.880 C -4.449 -0.065 0.055 C -4.824 0.870 -0.906 C -3.837 1.466 -1.685 C -2.504 1.132 -1.525 C -2.119 0.182 -0.568 C -0.711 -0.154 -0.395 C 0.335 0.739 -0.493 N 1.522 0.112 -0.223 C 2.797 0.745 -0.222 C 3.053 1.728 -1.177 C 4.286 2.369 -1.175 C 5.243 2.028 -0.230 C 4.988 1.045 0.721 C 6.093 0.688 1.820 O 7.149 1.312 1.681 O 5.725 -0.148 2.648 C 3.758 0.399 0.720 C 1.267 -1.202 0.045 N 2.164 -2.149 0.322 C 1.652 -3.351 0.506 N 0.363 -3.696 0.387 C -0.528 -2.757 0.084 N -1.830 -3.184 -0.051 C -0.125 -1.422 -0.060 C -3.107 -0.403 0.225 H -6.889 0.669 1.038 H -7.135 -0.635 -0.160 H -7.196 -1.000 1.583 H -5.861 1.144 -1.053 H -4.124 2.198 -2.432 H -1.752 1.597 -2.153 H 0.303 1.800 -0.683 H 2.303 1.978 -1.921 H 4.489 3.133 -1.920 H 6.209 2.524 -0.218 H 3.559 -0.365 1.463 H 2.342 -4.153 0.755 H -2.406 -2.646 -0.677 H -1.903 -4.183 -0.157 H -2.845 -1.107 1.006[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -6.7058 -0.3911 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3315 -0.7041 0.8802 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4485 -0.0654 0.0554 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8240 0.8705 -0.9057 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8367 1.4657 -1.6848 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5041 1.1325 -1.5254 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1194 0.1818 -0.5683 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7107 -0.1540 -0.3950 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3354 0.7387 -0.4930 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5224 0.1120 -0.2228 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 0.7453 -0.2224 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0526 1.7283 -1.1772 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2856 2.3689 -1.1752 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2431 2.0280 -0.2301 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9884 1.0448 0.7208 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0926 0.6884 1.8198 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1491 1.3117 1.6811 O 0 0 0 0 0 1 0 0 0 0 0 0 5.7250 -0.1477 2.6477 O 0 0 0 0 0 1 0 0 0 0 0 0 3.7578 0.3992 0.7199 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2667 -1.2017 0.0447 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1641 -2.1493 0.3222 N 0 0 0 0 0 2 0 0 0 0 0 0 1.6523 -3.3506 0.5065 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3627 -3.6957 0.3871 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5276 -2.7573 0.0838 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8300 -3.1838 -0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1252 -1.4224 -0.0598 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1071 -0.4028 0.2254 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.8892 0.6691 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1350 -0.6352 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1955 -1.0003 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8611 1.1445 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1239 2.1984 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 1.5966 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3028 1.8001 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 1.9782 -1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4893 3.1332 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2090 2.5241 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 -0.3653 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 -4.1527 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4058 -2.6464 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 -4.1831 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8454 -1.1068 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 3 4 1 0 3 27 1 0 4 5 1 0 4 31 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 34 1 0 10 11 1 0 10 20 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 37 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 18 1 0 19 38 1 0 20 21 1 0 20 26 1 0 21 22 1 0 22 23 1 0 22 39 1 0 23 24 1 0 24 25 1 0 24 26 1 0 25 40 1 0 25 41 1 0 27 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -6.705824 -0.391052 0.820203 0 M V30 2 O -5.331493 -0.704145 0.880234 0 M V30 3 C -4.448522 -0.065445 0.055366 0 VAL=3 M V30 4 C -4.824029 0.870470 -0.905697 0 VAL=3 M V30 5 C -3.836682 1.465666 -1.684780 0 VAL=3 M V30 6 C -2.504119 1.132485 -1.525362 0 VAL=3 M V30 7 C -2.119371 0.181848 -0.568278 0 VAL=3 M V30 8 C -0.710697 -0.154046 -0.394958 0 VAL=3 M V30 9 C 0.335417 0.738739 -0.493014 0 VAL=3 M V30 10 N 1.522363 0.111973 -0.222834 0 M V30 11 C 2.796550 0.745340 -0.222408 0 VAL=3 M V30 12 C 3.052575 1.728333 -1.177222 0 VAL=3 M V30 13 C 4.285596 2.368889 -1.175215 0 VAL=3 M V30 14 C 5.243059 2.027978 -0.230128 0 VAL=3 M V30 15 C 4.988433 1.044756 0.720761 0 VAL=3 M V30 16 C 6.092620 0.688422 1.819834 0 VAL=3 M V30 17 O 7.149073 1.311710 1.681074 0 VAL=1 M V30 18 O 5.724977 -0.147676 2.647697 0 VAL=1 M V30 19 C 3.757775 0.399158 0.719871 0 VAL=3 M V30 20 C 1.266718 -1.201676 0.044740 0 VAL=3 M V30 21 N 2.164096 -2.149303 0.322214 0 VAL=2 M V30 22 C 1.652294 -3.350637 0.506456 0 VAL=3 M V30 23 N 0.362670 -3.695666 0.387123 0 VAL=2 M V30 24 C -0.527568 -2.757326 0.083817 0 VAL=3 M V30 25 N -1.829968 -3.183798 -0.051002 0 M V30 26 C -0.125193 -1.422390 -0.059798 0 VAL=3 M V30 27 C -3.107052 -0.402814 0.225354 0 VAL=3 M V30 28 H -6.889197 0.669064 1.037621 0 M V30 29 H -7.134961 -0.635161 -0.160359 0 M V30 30 H -7.195544 -1.000298 1.583103 0 M V30 31 H -5.861061 1.144455 -1.053213 0 M V30 32 H -4.123879 2.198374 -2.432319 0 M V30 33 H -1.751964 1.596633 -2.153138 0 M V30 34 H 0.302774 1.800114 -0.683357 0 M V30 35 H 2.302997 1.978167 -1.921067 0 M V30 36 H 4.489252 3.133241 -1.919927 0 M V30 37 H 6.209001 2.524097 -0.217999 0 M V30 38 H 3.559183 -0.365320 1.463065 0 M V30 39 H 2.342008 -4.152732 0.754837 0 M V30 40 H -2.405820 -2.646420 -0.677342 0 M V30 41 H -1.903008 -4.183146 -0.156745 0 M V30 42 H -2.845361 -1.106759 1.005908 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 1 30 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 27 M V30 8 1 4 5 M V30 9 1 4 31 M V30 10 1 5 6 M V30 11 1 5 32 M V30 12 1 6 7 M V30 13 1 6 33 M V30 14 1 7 8 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 34 M V30 20 1 10 11 M V30 21 1 10 20 M V30 22 1 11 12 M V30 23 1 11 19 M V30 24 1 12 13 M V30 25 1 12 35 M V30 26 1 13 14 M V30 27 1 13 36 M V30 28 1 14 15 M V30 29 1 14 37 M V30 30 1 15 16 M V30 31 1 15 19 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 19 38 M V30 35 1 20 21 M V30 36 1 20 26 M V30 37 1 21 22 M V30 38 1 22 23 M V30 39 1 22 39 M V30 40 1 23 24 M V30 41 1 24 25 M V30 42 1 24 26 M V30 43 1 25 40 M V30 44 1 25 41 M V30 45 1 27 42 M V30 END BOND M V30 END CTAB M END [\V3000]

fa2f9673c906bf0f655e7d32b7fe29da49a5f1aba5ea915860a4db01558a7a39

[H]C1NC(N([H])[H])C2C(C3C([H])C([H])C([H])C(OC([H])([H])[H])C3[H])C([H])N(C3C([H])C([H])C([H])C(C(O)O)C3[H])C2N1

[XYZ] 42 H15 C20 N4 O3 C -6.430 -1.095 0.377 O -5.405 -0.383 1.033 C -4.425 0.141 0.259 C -4.782 1.051 -0.703 C -3.803 1.688 -1.398 C -2.495 1.319 -1.448 C -2.090 0.310 -0.528 C -0.682 -0.187 -0.490 C 0.410 0.604 -0.474 N 1.575 -0.089 -0.095 C 2.848 0.633 -0.115 C 3.078 1.426 -1.259 C 4.246 2.141 -1.346 C 5.271 1.877 -0.388 C 4.960 1.152 0.809 C 6.088 0.991 1.828 O 7.172 1.446 1.348 O 5.830 0.325 2.867 C 3.686 0.567 0.989 C 1.241 -1.371 0.290 N 2.013 -2.418 0.528 C 1.494 -3.663 0.521 N 0.178 -3.809 0.225 C -0.620 -2.762 -0.198 N -1.883 -3.104 -0.676 C -0.148 -1.469 -0.036 C -3.044 -0.123 0.433 H -6.988 -0.476 -0.343 H -5.966 -2.008 -0.083 H -7.116 -1.433 1.119 H -5.792 1.409 -0.879 H -3.967 2.520 -2.089 H -1.730 1.704 -2.103 H 0.556 1.655 -0.592 H 2.261 1.434 -2.083 H 4.476 2.944 -2.019 H 6.313 2.184 -0.534 H 3.157 0.099 1.866 H 2.199 -4.477 0.772 H -2.660 -2.494 -0.387 H -2.035 -4.114 -0.513 H -2.672 -0.759 1.301[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -6.4304 -1.0954 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4045 -0.3834 1.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4248 0.1406 0.2593 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7825 1.0510 -0.7032 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8032 1.6880 -1.3982 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4947 1.3190 -1.4479 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0896 0.3101 -0.5282 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6823 -0.1867 -0.4900 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4099 0.6036 -0.4744 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5751 -0.0894 -0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 0.6329 -0.1153 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0775 1.4260 -1.2589 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2460 2.1405 -1.3462 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2709 1.8774 -0.3881 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9601 1.1521 0.8089 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0879 0.9907 1.8277 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1715 1.4456 1.3479 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8304 0.3251 2.8672 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6860 0.5672 0.9890 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2414 -1.3705 0.2900 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0129 -2.4177 0.5280 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4943 -3.6629 0.5208 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1777 -3.8088 0.2251 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.6197 -2.7619 -0.1976 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8830 -3.1035 -0.6758 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 -1.4694 -0.0356 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0443 -0.1228 0.4334 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.9876 -0.4755 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9663 -2.0085 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1158 -1.4328 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7921 1.4086 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9671 2.5202 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 1.7041 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 1.6553 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 1.4340 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4756 2.9442 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3132 2.1838 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1568 0.0990 1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 -4.4770 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 -2.4942 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0351 -4.1141 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 -0.7585 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 3 4 1 0 3 27 1 0 4 5 1 0 4 31 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 34 1 0 10 11 1 0 10 20 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 37 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 18 1 0 19 38 1 0 20 21 1 0 20 26 1 0 21 22 1 0 22 23 1 0 22 39 1 0 23 24 1 0 24 25 1 0 24 26 1 0 25 40 1 0 25 41 1 0 27 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -6.430351 -1.095369 0.377123 0 M V30 2 O -5.404501 -0.383427 1.033213 0 M V30 3 C -4.424805 0.140575 0.259294 0 VAL=3 M V30 4 C -4.782481 1.051004 -0.703156 0 VAL=3 M V30 5 C -3.803191 1.687985 -1.398236 0 VAL=3 M V30 6 C -2.494675 1.318957 -1.447947 0 VAL=3 M V30 7 C -2.089649 0.310142 -0.528179 0 VAL=3 M V30 8 C -0.682296 -0.186730 -0.490007 0 VAL=3 M V30 9 C 0.409862 0.603650 -0.474389 0 VAL=3 M V30 10 N 1.575111 -0.089438 -0.095002 0 M V30 11 C 2.848270 0.632944 -0.115345 0 VAL=3 M V30 12 C 3.077536 1.426008 -1.258897 0 VAL=3 M V30 13 C 4.246001 2.140548 -1.346248 0 VAL=3 M V30 14 C 5.270876 1.877421 -0.388077 0 VAL=3 M V30 15 C 4.960140 1.152141 0.808920 0 VAL=3 M V30 16 C 6.087896 0.990695 1.827690 0 VAL=3 M V30 17 O 7.171508 1.445595 1.347928 0 VAL=1 M V30 18 O 5.830421 0.325068 2.867219 0 VAL=1 M V30 19 C 3.686020 0.567178 0.989014 0 VAL=3 M V30 20 C 1.241397 -1.370545 0.290041 0 VAL=3 M V30 21 N 2.012851 -2.417726 0.528003 0 VAL=2 M V30 22 C 1.494256 -3.662861 0.520752 0 VAL=3 M V30 23 N 0.177661 -3.808769 0.225059 0 VAL=2 M V30 24 C -0.619718 -2.761860 -0.197615 0 VAL=3 M V30 25 N -1.883049 -3.103528 -0.675797 0 M V30 26 C -0.148390 -1.469387 -0.035579 0 VAL=3 M V30 27 C -3.044280 -0.122826 0.433440 0 VAL=3 M V30 28 H -6.987555 -0.475541 -0.342673 0 M V30 29 H -5.966342 -2.008490 -0.082844 0 M V30 30 H -7.115818 -1.432804 1.119465 0 M V30 31 H -5.792087 1.408628 -0.878776 0 M V30 32 H -3.967051 2.520231 -2.089339 0 M V30 33 H -1.729873 1.704065 -2.103269 0 M V30 34 H 0.556466 1.655341 -0.592146 0 M V30 35 H 2.261203 1.433970 -2.082964 0 M V30 36 H 4.475619 2.944242 -2.018892 0 M V30 37 H 6.313155 2.183840 -0.534102 0 M V30 38 H 3.156794 0.099021 1.865691 0 M V30 39 H 2.198697 -4.476965 0.771535 0 M V30 40 H -2.660383 -2.494242 -0.387158 0 M V30 41 H -2.035053 -4.114133 -0.512581 0 M V30 42 H -2.672088 -0.758520 1.301277 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 1 30 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 27 M V30 8 1 4 5 M V30 9 1 4 31 M V30 10 1 5 6 M V30 11 1 5 32 M V30 12 1 6 7 M V30 13 1 6 33 M V30 14 1 7 8 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 34 M V30 20 1 10 11 M V30 21 1 10 20 M V30 22 1 11 12 M V30 23 1 11 19 M V30 24 1 12 13 M V30 25 1 12 35 M V30 26 1 13 14 M V30 27 1 13 36 M V30 28 1 14 15 M V30 29 1 14 37 M V30 30 1 15 16 M V30 31 1 15 19 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 19 38 M V30 35 1 20 21 M V30 36 1 20 26 M V30 37 1 21 22 M V30 38 1 22 23 M V30 39 1 22 39 M V30 40 1 23 24 M V30 41 1 24 25 M V30 42 1 24 26 M V30 43 1 25 40 M V30 44 1 25 41 M V30 45 1 27 42 M V30 END BOND M V30 END CTAB M END [\V3000]

7a454948dba306404e09415d9de9a1b26d7d54e649d533d70906997fbd9990ad

[H].[H]C1NC(N([H])[H])C2C(C3C([H])C([H])C([H])C(OC([H])([H])[H])C3[H])C([H])N(C3CC([H])C([H])C(C(O)O)C3[H])C2N1

[XYZ] 42 H15 C20 N4 O3 C -6.343 -0.953 1.054 O -4.977 -0.626 1.094 C -4.227 -0.017 0.077 C -4.716 0.899 -0.833 C -3.803 1.361 -1.698 C -2.468 0.957 -1.874 C -2.011 0.065 -0.967 C -0.606 -0.168 -0.832 C 0.376 0.788 -1.007 N 1.485 0.149 -0.633 C 2.728 0.876 -0.467 C 2.975 2.118 -0.904 C 4.260 2.618 -0.677 C 5.103 2.087 0.153 C 4.789 0.946 0.821 C 5.987 0.302 1.645 O 6.793 1.228 1.970 O 5.851 -0.947 1.835 C 3.669 0.325 0.444 C 1.179 -1.050 -0.006 N 2.036 -1.842 0.613 C 1.517 -2.882 1.137 N 0.178 -3.393 0.945 C -0.648 -2.603 0.247 N -1.832 -3.154 0.009 C -0.172 -1.294 -0.156 C -2.898 -0.373 0.043 H -6.909 -0.133 1.424 H -6.625 -1.259 0.090 H -6.397 -1.774 1.822 H -5.710 1.319 -0.696 H -4.189 2.093 -2.398 H -1.841 1.493 -2.575 H 0.268 1.697 -1.570 H 2.211 2.773 -1.528 H 4.606 3.517 -1.132 H 5.986 2.608 0.460 H 3.695 -0.727 0.832 H 2.154 -3.554 1.685 H -2.266 -2.766 -0.836 H -1.961 -4.136 0.330 H -2.532 -1.053 0.819[\XYZ]

[V2000] ChemNLP 3D 42 44 0 0 0 0 0 0 0 0999 V2000 -6.3433 -0.9530 1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9771 -0.6259 1.0942 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2274 -0.0175 0.0771 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7161 0.8993 -0.8331 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8030 1.3612 -1.6975 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4677 0.9565 -1.8735 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0113 0.0648 -0.9668 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6062 -0.1678 -0.8318 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3757 0.7884 -1.0073 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4849 0.1487 -0.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7276 0.8757 -0.4673 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9753 2.1181 -0.9044 C 0 0 0 0 0 2 0 0 0 0 0 0 4.2600 2.6176 -0.6769 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1028 2.0868 0.1527 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7886 0.9461 0.8212 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9869 0.3018 1.6446 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7927 1.2276 1.9703 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8509 -0.9469 1.8350 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6694 0.3251 0.4439 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1793 -1.0502 -0.0062 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0365 -1.8420 0.6126 N 0 0 0 0 0 2 0 0 0 0 0 0 1.5172 -2.8817 1.1371 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1780 -3.3928 0.9452 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.6479 -2.6027 0.2474 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8316 -3.1536 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1720 -1.2944 -0.1555 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8982 -0.3729 0.0431 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.9090 -0.1327 1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6250 -1.2589 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3973 -1.7745 1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7097 1.3187 -0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1892 2.0932 -2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8407 1.4934 -2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2683 1.6967 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2115 2.7729 -1.5280 H 0 0 0 0 0 15 0 0 0 0 0 0 4.6056 3.5173 -1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9856 2.6083 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6949 -0.7274 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1540 -3.5536 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 -2.7662 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9608 -4.1363 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 -1.0527 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 3 4 1 0 3 27 1 0 4 5 1 0 4 31 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 34 1 0 10 11 1 0 10 20 1 0 11 12 1 0 11 19 1 0 12 13 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 37 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 18 1 0 19 38 1 0 20 21 1 0 20 26 1 0 21 22 1 0 22 23 1 0 22 39 1 0 23 24 1 0 24 25 1 0 24 26 1 0 25 40 1 0 25 41 1 0 27 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 44 0 0 0 M V30 BEGIN ATOM M V30 1 C -6.343338 -0.953016 1.054343 0 M V30 2 O -4.977078 -0.625919 1.094205 0 M V30 3 C -4.227412 -0.017462 0.077113 0 VAL=3 M V30 4 C -4.716069 0.899304 -0.833131 0 VAL=3 M V30 5 C -3.803037 1.361200 -1.697529 0 VAL=3 M V30 6 C -2.467737 0.956523 -1.873529 0 VAL=3 M V30 7 C -2.011288 0.064751 -0.966846 0 VAL=3 M V30 8 C -0.606226 -0.167810 -0.831819 0 VAL=3 M V30 9 C 0.375684 0.788424 -1.007350 0 VAL=3 M V30 10 N 1.484885 0.148660 -0.632994 0 M V30 11 C 2.727567 0.875729 -0.467270 0 VAL=3 M V30 12 C 2.975342 2.118112 -0.904429 0 VAL=2 M V30 13 C 4.259961 2.617645 -0.676915 0 VAL=3 M V30 14 C 5.102793 2.086830 0.152741 0 VAL=3 M V30 15 C 4.788610 0.946093 0.821169 0 VAL=3 M V30 16 C 5.986896 0.301806 1.644572 0 VAL=3 M V30 17 O 6.792703 1.227627 1.970306 0 VAL=1 M V30 18 O 5.850942 -0.946908 1.834960 0 VAL=1 M V30 19 C 3.669360 0.325145 0.443909 0 VAL=3 M V30 20 C 1.179290 -1.050176 -0.006178 0 VAL=3 M V30 21 N 2.036470 -1.841988 0.612573 0 VAL=2 M V30 22 C 1.517199 -2.881688 1.137096 0 VAL=3 M V30 23 N 0.177995 -3.392790 0.945217 0 VAL=2 M V30 24 C -0.647871 -2.602651 0.247448 0 VAL=3 M V30 25 N -1.831638 -3.153638 0.009330 0 M V30 26 C -0.171991 -1.294399 -0.155535 0 VAL=3 M V30 27 C -2.898220 -0.372921 0.043078 0 VAL=3 M V30 28 H -6.908987 -0.132659 1.424133 0 M V30 29 H -6.624952 -1.258863 0.090161 0 M V30 30 H -6.397347 -1.774492 1.822156 0 M V30 31 H -5.709699 1.318683 -0.696182 0 M V30 32 H -4.189223 2.093201 -2.398041 0 M V30 33 H -1.840726 1.493416 -2.574974 0 M V30 34 H 0.268280 1.696696 -1.570240 0 M V30 35 H 2.211499 2.772929 -1.527992 0 VAL=-1 M V30 36 H 4.605609 3.517346 -1.132097 0 M V30 37 H 5.985572 2.608272 0.460191 0 M V30 38 H 3.694916 -0.727428 0.831842 0 M V30 39 H 2.154038 -3.553619 1.685060 0 M V30 40 H -2.266049 -2.766184 -0.836056 0 M V30 41 H -1.960776 -4.136297 0.329501 0 M V30 42 H -2.531997 -1.052742 0.819079 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 1 30 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 27 M V30 8 1 4 5 M V30 9 1 4 31 M V30 10 1 5 6 M V30 11 1 5 32 M V30 12 1 6 7 M V30 13 1 6 33 M V30 14 1 7 8 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 34 M V30 20 1 10 11 M V30 21 1 10 20 M V30 22 1 11 12 M V30 23 1 11 19 M V30 24 1 12 13 M V30 25 1 13 14 M V30 26 1 13 36 M V30 27 1 14 15 M V30 28 1 14 37 M V30 29 1 15 16 M V30 30 1 15 19 M V30 31 1 16 17 M V30 32 1 16 18 M V30 33 1 19 38 M V30 34 1 20 21 M V30 35 1 20 26 M V30 36 1 21 22 M V30 37 1 22 23 M V30 38 1 22 39 M V30 39 1 23 24 M V30 40 1 24 25 M V30 41 1 24 26 M V30 42 1 25 40 M V30 43 1 25 41 M V30 44 1 27 42 M V30 END BOND M V30 END CTAB M END [\V3000]

7ded9b7a46f68752e177d004657001753aa6255173d85df37b6cca5c8a171238

[H]C1NC(N([H])[H])C2C(C3C([H])C([H])C([H])C(OC([H])([H])[H])C3[H])C([H])N(C3C([H])C([H])C([H])C(C(O)O)C3[H])C2N1

[XYZ] 42 H15 C20 N4 O3 C -6.331 0.294 1.228 O -5.555 -0.546 0.437 C -4.509 0.034 -0.163 C -4.655 1.292 -0.740 C -3.574 1.805 -1.375 C -2.387 1.091 -1.416 C -2.142 -0.116 -0.741 C -0.729 -0.402 -0.456 C 0.352 0.418 -0.584 N 1.498 -0.145 -0.103 C 2.822 0.462 -0.209 C 2.868 1.597 -1.067 C 3.997 2.301 -1.047 C 4.962 2.142 -0.065 C 4.853 1.176 0.870 C 6.167 1.094 1.784 O 6.815 2.144 2.007 O 6.499 -0.094 1.911 C 3.786 0.267 0.747 C 1.263 -1.453 0.096 N 2.044 -2.326 0.744 C 1.532 -3.577 0.821 N 0.305 -3.866 0.460 C -0.584 -2.990 0.017 N -1.740 -3.470 -0.590 C -0.172 -1.670 -0.138 C -3.238 -0.661 -0.115 H -5.848 1.236 1.383 H -7.309 0.361 0.778 H -6.341 -0.153 2.247 H -5.475 1.966 -0.994 H -3.622 2.733 -2.043 H -1.650 1.597 -2.077 H 0.256 1.430 -0.951 H 2.194 1.724 -1.855 H 4.189 3.064 -1.884 H 5.793 2.770 -0.181 H 3.873 -0.482 1.516 H 2.233 -4.336 1.274 H -2.366 -2.837 -1.101 H -2.241 -4.254 -0.135 H -3.112 -1.615 0.446[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -6.3312 0.2936 1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5548 -0.5458 0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5094 0.0336 -0.1631 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6550 1.2916 -0.7400 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5739 1.8054 -1.3748 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3875 1.0909 -1.4161 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1419 -0.1162 -0.7410 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7292 -0.4017 -0.4557 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3524 0.4178 -0.5844 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4978 -0.1455 -0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 0.4616 -0.2089 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8685 1.5970 -1.0673 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9974 2.3013 -1.0475 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9620 2.1421 -0.0647 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8530 1.1764 0.8696 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1672 1.0941 1.7835 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8147 2.1442 2.0070 O 0 0 0 0 0 1 0 0 0 0 0 0 6.4990 -0.0941 1.9109 O 0 0 0 0 0 1 0 0 0 0 0 0 3.7857 0.2673 0.7469 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2627 -1.4528 0.0960 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0438 -2.3258 0.7437 N 0 0 0 0 0 2 0 0 0 0 0 0 1.5321 -3.5766 0.8212 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3054 -3.8658 0.4604 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5845 -2.9905 0.0168 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7401 -3.4697 -0.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 -1.6696 -0.1378 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2381 -0.6608 -0.1147 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.8482 1.2360 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3089 0.3609 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3405 -0.1530 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4747 1.9658 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 2.7333 -2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 1.5967 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2564 1.4303 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1944 1.7238 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 3.0638 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 2.7698 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 -0.4819 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 -4.3363 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3656 -2.8371 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2409 -4.2536 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1122 -1.6155 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 3 4 1 0 3 27 1 0 4 5 1 0 4 31 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 34 1 0 10 11 1 0 10 20 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 37 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 18 1 0 19 38 1 0 20 21 1 0 20 26 1 0 21 22 1 0 22 23 1 0 22 39 1 0 23 24 1 0 24 25 1 0 24 26 1 0 25 40 1 0 25 41 1 0 27 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -6.331212 0.293614 1.227827 0 M V30 2 O -5.554800 -0.545804 0.436563 0 M V30 3 C -4.509444 0.033572 -0.163143 0 VAL=3 M V30 4 C -4.654996 1.291646 -0.740010 0 VAL=3 M V30 5 C -3.573911 1.805364 -1.374811 0 VAL=3 M V30 6 C -2.387471 1.090918 -1.416079 0 VAL=3 M V30 7 C -2.141919 -0.116157 -0.741003 0 VAL=3 M V30 8 C -0.729242 -0.401721 -0.455737 0 VAL=3 M V30 9 C 0.352406 0.417800 -0.584398 0 VAL=3 M V30 10 N 1.497829 -0.145451 -0.102990 0 M V30 11 C 2.822323 0.461646 -0.208915 0 VAL=3 M V30 12 C 2.868467 1.596989 -1.067257 0 VAL=3 M V30 13 C 3.997431 2.301339 -1.047488 0 VAL=3 M V30 14 C 4.962024 2.142099 -0.064671 0 VAL=3 M V30 15 C 4.852969 1.176440 0.869575 0 VAL=3 M V30 16 C 6.167241 1.094120 1.783511 0 VAL=3 M V30 17 O 6.814704 2.144159 2.006984 0 VAL=1 M V30 18 O 6.499024 -0.094114 1.910908 0 VAL=1 M V30 19 C 3.785720 0.267253 0.746925 0 VAL=3 M V30 20 C 1.262742 -1.452785 0.096017 0 VAL=3 M V30 21 N 2.043756 -2.325816 0.743691 0 VAL=2 M V30 22 C 1.532113 -3.576557 0.821168 0 VAL=3 M V30 23 N 0.305411 -3.865815 0.460376 0 VAL=2 M V30 24 C -0.584451 -2.990456 0.016845 0 VAL=3 M V30 25 N -1.740134 -3.469671 -0.589992 0 M V30 26 C -0.172299 -1.669622 -0.137845 0 VAL=3 M V30 27 C -3.238099 -0.660833 -0.114664 0 VAL=3 M V30 28 H -5.848162 1.235954 1.383330 0 M V30 29 H -7.308858 0.360883 0.778180 0 M V30 30 H -6.340537 -0.152968 2.247203 0 M V30 31 H -5.474729 1.965822 -0.994268 0 M V30 32 H -3.621974 2.733285 -2.043049 0 M V30 33 H -1.650178 1.596654 -2.077110 0 M V30 34 H 0.256364 1.430346 -0.951384 0 M V30 35 H 2.194392 1.723775 -1.854716 0 M V30 36 H 4.188782 3.063827 -1.884334 0 M V30 37 H 5.793480 2.769778 -0.181139 0 M V30 38 H 3.873343 -0.481876 1.515510 0 M V30 39 H 2.232569 -4.336303 1.274093 0 M V30 40 H -2.365574 -2.837060 -1.101029 0 M V30 41 H -2.240872 -4.253579 -0.135407 0 M V30 42 H -3.112192 -1.615498 0.446202 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 1 30 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 27 M V30 8 1 4 5 M V30 9 1 4 31 M V30 10 1 5 6 M V30 11 1 5 32 M V30 12 1 6 7 M V30 13 1 6 33 M V30 14 1 7 8 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 34 M V30 20 1 10 11 M V30 21 1 10 20 M V30 22 1 11 12 M V30 23 1 11 19 M V30 24 1 12 13 M V30 25 1 12 35 M V30 26 1 13 14 M V30 27 1 13 36 M V30 28 1 14 15 M V30 29 1 14 37 M V30 30 1 15 16 M V30 31 1 15 19 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 19 38 M V30 35 1 20 21 M V30 36 1 20 26 M V30 37 1 21 22 M V30 38 1 22 23 M V30 39 1 22 39 M V30 40 1 23 24 M V30 41 1 24 25 M V30 42 1 24 26 M V30 43 1 25 40 M V30 44 1 25 41 M V30 45 1 27 42 M V30 END BOND M V30 END CTAB M END [\V3000]

a8930d3074077849133c834bbf6ac079b0ad85fcdbf9c16602437d897128b927

[H]C1NC(N([H])[H])C2C(C3C([H])C([H])C([H])C(OC([H])([H])[H])C3[H])C([H])N(C3C([H])C([H])C([H])C(C(O)O)C3[H])C2N1

[XYZ] 42 H15 C20 N4 O3 C -6.721 -0.401 0.823 O -5.352 -0.773 0.878 C -4.443 -0.066 0.108 C -4.847 0.875 -0.824 C -3.856 1.507 -1.582 C -2.508 1.235 -1.401 C -2.098 0.240 -0.508 C -0.706 -0.131 -0.372 C 0.371 0.737 -0.459 N 1.568 0.069 -0.254 C 2.850 0.650 -0.274 C 3.159 1.515 -1.349 C 4.406 2.149 -1.359 C 5.310 1.942 -0.310 C 5.001 1.101 0.766 C 6.068 0.824 1.948 O 7.053 1.587 1.868 O 5.744 -0.048 2.750 C 3.750 0.469 0.798 C 1.263 -1.240 -0.010 N 2.152 -2.241 0.156 C 1.610 -3.443 0.333 N 0.306 -3.733 0.302 C -0.586 -2.746 0.066 N -1.900 -3.110 -0.048 C -0.138 -1.435 -0.091 C -3.104 -0.408 0.227 H -6.809 0.632 1.165 H -7.093 -0.453 -0.230 H -7.245 -1.130 1.438 H -5.880 1.150 -0.966 H -4.171 2.239 -2.312 H -1.737 1.704 -2.029 H 0.409 1.807 -0.566 H 2.475 1.739 -2.152 H 4.646 2.828 -2.194 H 6.268 2.483 -0.321 H 3.537 -0.234 1.585 H 2.276 -4.270 0.503 H -2.441 -2.577 -0.702 H -2.072 -4.100 -0.040 H -2.822 -1.110 0.977[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -6.7208 -0.4012 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3523 -0.7735 0.8776 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4432 -0.0655 0.1081 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8473 0.8747 -0.8240 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8559 1.5067 -1.5823 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5075 1.2348 -1.4014 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0984 0.2401 -0.5081 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7059 -0.1306 -0.3721 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3714 0.7373 -0.4587 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5677 0.0689 -0.2536 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.6497 -0.2742 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1590 1.5150 -1.3490 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4058 2.1485 -1.3590 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3100 1.9418 -0.3101 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0008 1.1012 0.7662 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0684 0.8242 1.9478 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0526 1.5865 1.8679 O 0 0 0 0 0 1 0 0 0 0 0 0 5.7442 -0.0477 2.7498 O 0 0 0 0 0 1 0 0 0 0 0 0 3.7502 0.4694 0.7979 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2627 -1.2398 -0.0098 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1520 -2.2410 0.1563 N 0 0 0 0 0 2 0 0 0 0 0 0 1.6095 -3.4427 0.3335 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3060 -3.7329 0.3023 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5857 -2.7457 0.0656 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8999 -3.1103 -0.0483 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 -1.4350 -0.0907 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1041 -0.4077 0.2270 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.8088 0.6322 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0927 -0.4530 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2453 -1.1296 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8797 1.1504 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1715 2.2392 -2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 1.7040 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4087 1.8072 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4745 1.7394 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6465 2.8280 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2677 2.4834 -0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 -0.2342 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2765 -4.2696 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4408 -2.5773 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -4.1000 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8217 -1.1103 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 3 4 1 0 3 27 1 0 4 5 1 0 4 31 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 34 1 0 10 11 1 0 10 20 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 37 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 18 1 0 19 38 1 0 20 21 1 0 20 26 1 0 21 22 1 0 22 23 1 0 22 39 1 0 23 24 1 0 24 25 1 0 24 26 1 0 25 40 1 0 25 41 1 0 27 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -6.720816 -0.401234 0.822742 0 M V30 2 O -5.352270 -0.773493 0.877640 0 M V30 3 C -4.443249 -0.065504 0.108068 0 VAL=3 M V30 4 C -4.847292 0.874718 -0.824029 0 VAL=3 M V30 5 C -3.855894 1.506705 -1.582296 0 VAL=3 M V30 6 C -2.507521 1.234817 -1.401364 0 VAL=3 M V30 7 C -2.098442 0.240071 -0.508145 0 VAL=3 M V30 8 C -0.705925 -0.130554 -0.372103 0 VAL=3 M V30 9 C 0.371418 0.737255 -0.458710 0 VAL=3 M V30 10 N 1.567692 0.068934 -0.253582 0 M V30 11 C 2.850444 0.649660 -0.274174 0 VAL=3 M V30 12 C 3.159013 1.515004 -1.349023 0 VAL=3 M V30 13 C 4.405783 2.148547 -1.359025 0 VAL=3 M V30 14 C 5.310033 1.941790 -0.310110 0 VAL=3 M V30 15 C 5.000781 1.101165 0.766219 0 VAL=3 M V30 16 C 6.068359 0.824213 1.947791 0 VAL=3 M V30 17 O 7.052565 1.586546 1.867922 0 VAL=1 M V30 18 O 5.744169 -0.047709 2.749832 0 VAL=1 M V30 19 C 3.750175 0.469385 0.797935 0 VAL=3 M V30 20 C 1.262701 -1.239775 -0.009820 0 VAL=3 M V30 21 N 2.152001 -2.241032 0.156344 0 VAL=2 M V30 22 C 1.609525 -3.442676 0.333493 0 VAL=3 M V30 23 N 0.306028 -3.732909 0.302314 0 VAL=2 M V30 24 C -0.585699 -2.745725 0.065565 0 VAL=3 M V30 25 N -1.899944 -3.110281 -0.048266 0 M V30 26 C -0.138387 -1.434999 -0.090650 0 VAL=3 M V30 27 C -3.104135 -0.407701 0.226991 0 VAL=3 M V30 28 H -6.808826 0.632185 1.164949 0 M V30 29 H -7.092720 -0.452955 -0.230129 0 M V30 30 H -7.245261 -1.129622 1.437922 0 M V30 31 H -5.879708 1.150448 -0.966050 0 M V30 32 H -4.171485 2.239241 -2.311925 0 M V30 33 H -1.737311 1.704025 -2.029062 0 M V30 34 H 0.408705 1.807216 -0.566035 0 M V30 35 H 2.474501 1.739362 -2.151553 0 M V30 36 H 4.646464 2.827982 -2.194123 0 M V30 37 H 6.267653 2.483440 -0.320721 0 M V30 38 H 3.536797 -0.234150 1.584685 0 M V30 39 H 2.276482 -4.269571 0.503289 0 M V30 40 H -2.440818 -2.577264 -0.702140 0 M V30 41 H -2.071954 -4.100001 -0.040134 0 M V30 42 H -2.821684 -1.110275 0.976603 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 1 30 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 27 M V30 8 1 4 5 M V30 9 1 4 31 M V30 10 1 5 6 M V30 11 1 5 32 M V30 12 1 6 7 M V30 13 1 6 33 M V30 14 1 7 8 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 34 M V30 20 1 10 11 M V30 21 1 10 20 M V30 22 1 11 12 M V30 23 1 11 19 M V30 24 1 12 13 M V30 25 1 12 35 M V30 26 1 13 14 M V30 27 1 13 36 M V30 28 1 14 15 M V30 29 1 14 37 M V30 30 1 15 16 M V30 31 1 15 19 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 19 38 M V30 35 1 20 21 M V30 36 1 20 26 M V30 37 1 21 22 M V30 38 1 22 23 M V30 39 1 22 39 M V30 40 1 23 24 M V30 41 1 24 25 M V30 42 1 24 26 M V30 43 1 25 40 M V30 44 1 25 41 M V30 45 1 27 42 M V30 END BOND M V30 END CTAB M END [\V3000]

448b5367b860ad39922aac7fc5dc98613562b946e57b48b666a11eeed7081f66

[H].[H]C1NC(N([H])[H])C2C(C3C([H])C([H])C([H])C(OC([H])[H])C3[H])C([H])N(C3C([H])C([H])C([H])C(C(O)O)C3[H])C2N1

[XYZ] 42 H15 C20 N4 O3 C -6.504 0.151 1.475 O -5.215 -0.426 1.239 C -4.364 -0.039 0.208 C -4.792 0.662 -0.956 C -3.923 1.096 -1.965 C -2.558 0.706 -1.851 C -2.120 0.017 -0.709 C -0.673 -0.216 -0.504 C 0.309 0.729 -0.512 N 1.492 0.169 -0.160 C 2.734 0.783 -0.187 C 2.987 1.618 -1.252 C 4.268 2.214 -1.207 C 5.228 2.019 -0.212 C 4.831 1.150 0.881 C 5.893 0.701 2.063 O 7.060 1.125 1.713 O 5.452 0.035 3.004 C 3.660 0.472 0.780 C 1.280 -1.148 0.005 N 2.254 -2.063 0.359 C 1.716 -3.298 0.300 N 0.468 -3.755 -0.018 C -0.411 -2.799 -0.216 N -1.702 -3.128 -0.445 C -0.045 -1.417 -0.215 C -3.019 -0.355 0.396 H -6.330 1.272 1.694 H -7.248 -0.092 0.581 H -6.949 -0.253 2.476 H -5.883 0.794 -1.203 H -4.348 1.731 -2.773 H -1.816 0.988 -2.672 H 0.195 1.819 -0.627 H 2.284 1.958 -2.051 H 4.579 2.917 -2.052 H 6.261 2.369 -0.268 H 3.439 -0.197 1.559 H 2.434 -4.012 0.602 H -2.528 -2.415 -0.685 H -1.808 -4.081 -0.632 H -2.572 -0.945 1.213[\XYZ]

[V2000] ChemNLP 3D 42 44 0 0 0 0 0 0 0 0999 V2000 -6.5045 0.1507 1.4746 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2147 -0.4257 1.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3642 -0.0391 0.2081 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7916 0.6617 -0.9557 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9228 1.0955 -1.9654 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5585 0.7063 -1.8510 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1202 0.0165 -0.7089 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6726 -0.2158 -0.5044 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3094 0.7291 -0.5124 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4922 0.1690 -0.1595 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 0.7826 -0.1867 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9867 1.6177 -1.2524 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2677 2.2135 -1.2072 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2278 2.0186 -0.2118 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8315 1.1497 0.8811 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8931 0.7010 2.0634 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0599 1.1246 1.7127 O 0 0 0 0 0 1 0 0 0 0 0 0 5.4518 0.0347 3.0041 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6596 0.4723 0.7797 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2798 -1.1475 0.0054 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2543 -2.0634 0.3592 N 0 0 0 0 0 2 0 0 0 0 0 0 1.7162 -3.2976 0.2996 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4679 -3.7546 -0.0182 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4109 -2.7990 -0.2164 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7020 -3.1278 -0.4445 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 -1.4174 -0.2148 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0192 -0.3554 0.3958 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.3298 1.2717 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2480 -0.0918 0.5806 H 0 0 0 0 0 15 0 0 0 0 0 0 -6.9486 -0.2535 2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8829 0.7939 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3484 1.7311 -2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8163 0.9876 -2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1947 1.8187 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 1.9576 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5791 2.9166 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2609 2.3689 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4394 -0.1970 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 -4.0122 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 -2.4153 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 -4.0812 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 -0.9451 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 30 1 0 2 3 1 0 3 4 1 0 3 27 1 0 4 5 1 0 4 31 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 34 1 0 10 11 1 0 10 20 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 37 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 18 1 0 19 38 1 0 20 21 1 0 20 26 1 0 21 22 1 0 22 23 1 0 22 39 1 0 23 24 1 0 24 25 1 0 24 26 1 0 25 40 1 0 25 41 1 0 27 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 44 0 0 0 M V30 BEGIN ATOM M V30 1 C -6.504452 0.150741 1.474643 0 VAL=3 M V30 2 O -5.214723 -0.425651 1.239265 0 M V30 3 C -4.364164 -0.039118 0.208071 0 VAL=3 M V30 4 C -4.791591 0.661719 -0.955739 0 VAL=3 M V30 5 C -3.922835 1.095527 -1.965362 0 VAL=3 M V30 6 C -2.558462 0.706317 -1.850951 0 VAL=3 M V30 7 C -2.120162 0.016548 -0.708873 0 VAL=3 M V30 8 C -0.672556 -0.215812 -0.504370 0 VAL=3 M V30 9 C 0.309357 0.729090 -0.512403 0 VAL=3 M V30 10 N 1.492239 0.169006 -0.159528 0 M V30 11 C 2.733579 0.782634 -0.186727 0 VAL=3 M V30 12 C 2.986660 1.617710 -1.252362 0 VAL=3 M V30 13 C 4.267734 2.213544 -1.207169 0 VAL=3 M V30 14 C 5.227847 2.018649 -0.211791 0 VAL=3 M V30 15 C 4.831481 1.149659 0.881135 0 VAL=3 M V30 16 C 5.893101 0.701050 2.063399 0 VAL=3 M V30 17 O 7.059913 1.124615 1.712669 0 VAL=1 M V30 18 O 5.451811 0.034680 3.004084 0 VAL=1 M V30 19 C 3.659589 0.472252 0.779698 0 VAL=3 M V30 20 C 1.279787 -1.147528 0.005445 0 VAL=3 M V30 21 N 2.254276 -2.063392 0.359156 0 VAL=2 M V30 22 C 1.716181 -3.297646 0.299597 0 VAL=3 M V30 23 N 0.467910 -3.754604 -0.018186 0 VAL=2 M V30 24 C -0.410884 -2.798960 -0.216383 0 VAL=3 M V30 25 N -1.702032 -3.127768 -0.444523 0 M V30 26 C -0.045498 -1.417423 -0.214805 0 VAL=3 M V30 27 C -3.019225 -0.355397 0.395834 0 VAL=3 M V30 28 H -6.329849 1.271682 1.694116 0 M V30 29 H -7.247951 -0.091821 0.580552 0 VAL=-1 M V30 30 H -6.948606 -0.253479 2.475670 0 M V30 31 H -5.882856 0.793931 -1.202846 0 M V30 32 H -4.348428 1.731091 -2.773169 0 M V30 33 H -1.816324 0.987576 -2.671635 0 M V30 34 H 0.194703 1.818744 -0.626899 0 M V30 35 H 2.284385 1.957627 -2.051328 0 M V30 36 H 4.579065 2.916578 -2.052042 0 M V30 37 H 6.260894 2.368901 -0.267592 0 M V30 38 H 3.439383 -0.197049 1.559181 0 M V30 39 H 2.433536 -4.012212 0.601892 0 M V30 40 H -2.527954 -2.415290 -0.684609 0 M V30 41 H -1.808310 -4.081157 -0.631583 0 M V30 42 H -2.572000 -0.945118 1.213346 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 30 M V30 4 1 2 3 M V30 5 1 3 4 M V30 6 1 3 27 M V30 7 1 4 5 M V30 8 1 4 31 M V30 9 1 5 6 M V30 10 1 5 32 M V30 11 1 6 7 M V30 12 1 6 33 M V30 13 1 7 8 M V30 14 1 7 27 M V30 15 1 8 9 M V30 16 1 8 26 M V30 17 1 9 10 M V30 18 1 9 34 M V30 19 1 10 11 M V30 20 1 10 20 M V30 21 1 11 12 M V30 22 1 11 19 M V30 23 1 12 13 M V30 24 1 12 35 M V30 25 1 13 14 M V30 26 1 13 36 M V30 27 1 14 15 M V30 28 1 14 37 M V30 29 1 15 16 M V30 30 1 15 19 M V30 31 1 16 17 M V30 32 1 16 18 M V30 33 1 19 38 M V30 34 1 20 21 M V30 35 1 20 26 M V30 36 1 21 22 M V30 37 1 22 23 M V30 38 1 22 39 M V30 39 1 23 24 M V30 40 1 24 25 M V30 41 1 24 26 M V30 42 1 25 40 M V30 43 1 25 41 M V30 44 1 27 42 M V30 END BOND M V30 END CTAB M END [\V3000]

4df47915f13bd64b1ecc13c5b7a7e4088f414f5da27aa7f173d6fb0922ffc278

[H]C1NC(N([H])[H])C2C(C3C([H])C([H])C([H])C(OC([H])([H])[H])C3[H])C([H])N(C3C([H])C([H])C([H])C(C(O)O)C3[H])C2N1

[XYZ] 42 H15 C20 N4 O3 C -6.733 -0.444 0.772 O -5.354 -0.788 0.809 C -4.468 -0.088 0.029 C -4.837 0.877 -0.901 C -3.840 1.537 -1.611 C -2.507 1.199 -1.451 C -2.118 0.206 -0.541 C -0.713 -0.151 -0.381 C 0.329 0.745 -0.475 N 1.513 0.123 -0.216 C 2.809 0.731 -0.238 C 3.069 1.712 -1.188 C 4.302 2.342 -1.213 C 5.269 1.993 -0.274 C 5.016 1.022 0.685 C 6.107 0.691 1.806 O 7.150 1.336 1.699 O 5.737 -0.155 2.628 C 3.774 0.394 0.703 C 1.272 -1.192 0.050 N 2.164 -2.131 0.379 C 1.647 -3.329 0.571 N 0.354 -3.679 0.427 C -0.531 -2.755 0.088 N -1.837 -3.167 -0.086 C -0.122 -1.417 -0.067 C -3.119 -0.414 0.212 H -6.880 0.615 1.025 H -7.179 -0.662 -0.196 H -7.224 -1.056 1.536 H -5.862 1.161 -1.048 H -4.091 2.311 -2.323 H -1.748 1.704 -2.051 H 0.318 1.811 -0.668 H 2.334 1.957 -1.954 H 4.505 3.103 -1.972 H 6.247 2.464 -0.283 H 3.556 -0.333 1.469 H 2.336 -4.120 0.823 H -2.398 -2.655 -0.750 H -1.949 -4.163 -0.133 H -2.884 -1.155 0.966[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 -6.7330 -0.4439 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3542 -0.7884 0.8095 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4678 -0.0883 0.0294 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8373 0.8768 -0.9009 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8398 1.5370 -1.6114 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5072 1.1995 -1.4506 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1184 0.2062 -0.5409 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7125 -0.1505 -0.3815 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3288 0.7450 -0.4749 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5131 0.1232 -0.2159 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8094 0.7314 -0.2377 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0695 1.7116 -1.1882 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3019 2.3415 -1.2126 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2693 1.9932 -0.2743 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0164 1.0219 0.6849 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1069 0.6906 1.8061 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1496 1.3362 1.6991 O 0 0 0 0 0 1 0 0 0 0 0 0 5.7366 -0.1546 2.6283 O 0 0 0 0 0 1 0 0 0 0 0 0 3.7737 0.3944 0.7028 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2721 -1.1922 0.0498 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1639 -2.1309 0.3793 N 0 0 0 0 0 2 0 0 0 0 0 0 1.6473 -3.3286 0.5712 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3538 -3.6791 0.4273 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5306 -2.7547 0.0884 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8374 -3.1671 -0.0855 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1223 -1.4167 -0.0669 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1192 -0.4143 0.2121 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.8797 0.6148 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1789 -0.6622 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2242 -1.0561 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8619 1.1613 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0912 2.3112 -2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 1.7041 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 1.8112 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 1.9568 -1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5054 3.1029 -1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2473 2.4643 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5555 -0.3332 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3365 -4.1202 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 -2.6550 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9489 -4.1632 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8842 -1.1551 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 3 4 1 0 3 27 1 0 4 5 1 0 4 31 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 27 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 34 1 0 10 11 1 0 10 20 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 37 1 0 15 16 1 0 15 19 1 0 16 17 1 0 16 18 1 0 19 38 1 0 20 21 1 0 20 26 1 0 21 22 1 0 22 23 1 0 22 39 1 0 23 24 1 0 24 25 1 0 24 26 1 0 25 40 1 0 25 41 1 0 27 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -6.733002 -0.443858 0.771690 0 M V30 2 O -5.354210 -0.788370 0.809472 0 M V30 3 C -4.467784 -0.088313 0.029440 0 VAL=3 M V30 4 C -4.837340 0.876804 -0.900914 0 VAL=3 M V30 5 C -3.839837 1.536983 -1.611370 0 VAL=3 M V30 6 C -2.507154 1.199496 -1.450559 0 VAL=3 M V30 7 C -2.118369 0.206159 -0.540887 0 VAL=3 M V30 8 C -0.712535 -0.150535 -0.381459 0 VAL=3 M V30 9 C 0.328822 0.744986 -0.474927 0 VAL=3 M V30 10 N 1.513100 0.123168 -0.215897 0 M V30 11 C 2.809401 0.731353 -0.237655 0 VAL=3 M V30 12 C 3.069453 1.711619 -1.188197 0 VAL=3 M V30 13 C 4.301945 2.341534 -1.212552 0 VAL=3 M V30 14 C 5.269290 1.993229 -0.274302 0 VAL=3 M V30 15 C 5.016390 1.021920 0.684878 0 VAL=3 M V30 16 C 6.106851 0.690643 1.806092 0 VAL=3 M V30 17 O 7.149618 1.336174 1.699105 0 VAL=1 M V30 18 O 5.736633 -0.154617 2.628339 0 VAL=1 M V30 19 C 3.773705 0.394394 0.702805 0 VAL=3 M V30 20 C 1.272128 -1.192190 0.049814 0 VAL=3 M V30 21 N 2.163899 -2.130916 0.379348 0 VAL=2 M V30 22 C 1.647313 -3.328554 0.571226 0 VAL=3 M V30 23 N 0.353778 -3.679051 0.427271 0 VAL=2 M V30 24 C -0.530615 -2.754676 0.088409 0 VAL=3 M V30 25 N -1.837404 -3.167104 -0.085523 0 M V30 26 C -0.122255 -1.416731 -0.066943 0 VAL=3 M V30 27 C -3.119236 -0.414346 0.212119 0 VAL=3 M V30 28 H -6.879741 0.614761 1.024771 0 M V30 29 H -7.178939 -0.662249 -0.196160 0 M V30 30 H -7.224178 -1.056097 1.535563 0 M V30 31 H -5.861898 1.161252 -1.047763 0 M V30 32 H -4.091204 2.311236 -2.322756 0 M V30 33 H -1.747520 1.704110 -2.051219 0 M V30 34 H 0.317806 1.811229 -0.668323 0 M V30 35 H 2.333626 1.956772 -1.953582 0 M V30 36 H 4.505365 3.102865 -1.971759 0 M V30 37 H 6.247317 2.464313 -0.282667 0 M V30 38 H 3.555532 -0.333151 1.468708 0 M V30 39 H 2.336463 -4.120233 0.823172 0 M V30 40 H -2.398398 -2.654984 -0.750434 0 M V30 41 H -1.948876 -4.163169 -0.133041 0 M V30 42 H -2.884202 -1.155062 0.965727 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 1 30 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 27 M V30 8 1 4 5 M V30 9 1 4 31 M V30 10 1 5 6 M V30 11 1 5 32 M V30 12 1 6 7 M V30 13 1 6 33 M V30 14 1 7 8 M V30 15 1 7 27 M V30 16 1 8 9 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 34 M V30 20 1 10 11 M V30 21 1 10 20 M V30 22 1 11 12 M V30 23 1 11 19 M V30 24 1 12 13 M V30 25 1 12 35 M V30 26 1 13 14 M V30 27 1 13 36 M V30 28 1 14 15 M V30 29 1 14 37 M V30 30 1 15 16 M V30 31 1 15 19 M V30 32 1 16 17 M V30 33 1 16 18 M V30 34 1 19 38 M V30 35 1 20 21 M V30 36 1 20 26 M V30 37 1 21 22 M V30 38 1 22 23 M V30 39 1 22 39 M V30 40 1 23 24 M V30 41 1 24 25 M V30 42 1 24 26 M V30 43 1 25 40 M V30 44 1 25 41 M V30 45 1 27 42 M V30 END BOND M V30 END CTAB M END [\V3000]

c985d99dd4cc73a7073b093745e5266bd9da7b084e639a19cca13befbcc11e25

[H]OC1(CCC([H])([H])[H])C([H])([H])C([H])([H])C2(C([H])([H])C([H])([H])[H])C3C([H])C([H])C(O)C([H])C3C([H])([H])C([H])([H])C2([H])C1([H])[H]

[XYZ] 44 H23 C19 O2 C 4.513 0.483 2.066 C 3.752 -0.027 0.932 C 3.115 -0.448 0.003 C 2.323 -0.951 -1.135 O 3.191 -1.519 -2.111 C 1.372 -2.064 -0.676 C 0.292 -1.530 0.267 C -0.546 -0.384 -0.346 C -1.379 -0.887 -1.558 C -2.369 -2.005 -1.228 C -1.488 0.220 0.692 C -2.132 -0.582 1.649 C -3.033 -0.073 2.555 C -3.390 1.321 2.583 O -4.214 1.804 3.394 C -2.706 2.112 1.596 C -1.800 1.590 0.692 C -1.124 2.583 -0.240 C -0.266 1.944 -1.335 C 0.456 0.716 -0.776 C 1.520 0.208 -1.757 H 4.343 1.555 2.186 H 4.207 -0.022 2.985 H 5.581 0.314 1.916 H 3.864 -0.869 -2.349 H 1.955 -2.840 -0.170 H 0.926 -2.514 -1.566 H -0.348 -2.367 0.554 H 0.767 -1.157 1.181 H -1.958 -0.044 -1.948 H -0.721 -1.232 -2.363 H -2.966 -2.233 -2.114 H -1.858 -2.918 -0.920 H -3.044 -1.695 -0.430 H -1.907 -1.646 1.694 H -3.498 -0.734 3.281 H -2.919 3.178 1.578 H -1.881 3.225 -0.704 H -0.483 3.235 0.367 H 0.474 2.673 -1.688 H -0.881 1.670 -2.198 H 0.983 1.034 0.136 H 2.208 1.022 -2.009 H 1.072 -0.145 -2.689[\XYZ]

[V2000] ChemNLP 3D 44 46 0 0 0 0 0 0 0 0999 V2000 4.5126 0.4826 2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7521 -0.0273 0.9317 C 0 0 0 0 0 2 0 0 0 0 0 0 3.1146 -0.4476 0.0032 C 0 0 0 0 0 2 0 0 0 0 0 0 2.3232 -0.9507 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 -1.5192 -2.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3725 -2.0639 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -1.5296 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5461 -0.3841 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3793 -0.8866 -1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3693 -2.0047 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4879 0.2201 0.6917 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1323 -0.5823 1.6492 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0328 -0.0728 2.5553 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3904 1.3211 2.5834 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2140 1.8039 3.3941 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.7056 2.1120 1.5959 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7998 1.5899 0.6922 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1243 2.5825 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 1.9443 -1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4557 0.7157 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5204 0.2075 -1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3431 1.5548 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 -0.0220 2.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5813 0.3138 1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 -0.8693 -2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 -2.8399 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 -2.5145 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 -2.3669 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -1.1568 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 -0.0441 -1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -1.2315 -2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 -2.2334 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 -2.9177 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0443 -1.6950 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9074 -1.6463 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4980 -0.7337 3.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 3.1778 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 3.2252 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 3.2352 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4736 2.6726 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8814 1.6700 -2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 1.0339 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 1.0219 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 -0.1450 -2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 21 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 11 1 0 8 20 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 10 34 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 37 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 40 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 43 1 0 21 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 46 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.512624 0.482588 2.066231 0 M V30 2 C 3.752089 -0.027296 0.931689 0 VAL=2 M V30 3 C 3.114579 -0.447626 0.003164 0 VAL=2 M V30 4 C 2.323186 -0.950728 -1.134704 0 M V30 5 O 3.191322 -1.519184 -2.111149 0 M V30 6 C 1.372467 -2.063915 -0.675575 0 M V30 7 C 0.291925 -1.529647 0.267391 0 M V30 8 C -0.546135 -0.384096 -0.345937 0 M V30 9 C -1.379300 -0.886590 -1.557869 0 M V30 10 C -2.369329 -2.004684 -1.228124 0 M V30 11 C -1.487933 0.220123 0.691733 0 VAL=3 M V30 12 C -2.132274 -0.582276 1.649176 0 VAL=3 M V30 13 C -3.032841 -0.072778 2.555333 0 VAL=3 M V30 14 C -3.390396 1.321080 2.583433 0 VAL=3 M V30 15 O -4.213966 1.803875 3.394094 0 VAL=1 M V30 16 C -2.705646 2.111979 1.595932 0 VAL=3 M V30 17 C -1.799844 1.589887 0.692213 0 VAL=3 M V30 18 C -1.124321 2.582547 -0.240320 0 M V30 19 C -0.266456 1.944305 -1.334565 0 M V30 20 C 0.455739 0.715719 -0.775775 0 M V30 21 C 1.520426 0.207534 -1.756786 0 M V30 22 H 4.343132 1.554774 2.185930 0 M V30 23 H 4.206787 -0.022030 2.985118 0 M V30 24 H 5.581309 0.313831 1.915945 0 M V30 25 H 3.863917 -0.869308 -2.349016 0 M V30 26 H 1.954877 -2.839880 -0.169572 0 M V30 27 H 0.925874 -2.514463 -1.566339 0 M V30 28 H -0.347811 -2.366874 0.554006 0 M V30 29 H 0.767015 -1.156831 1.181109 0 M V30 30 H -1.957638 -0.044060 -1.948359 0 M V30 31 H -0.721046 -1.231534 -2.362759 0 M V30 32 H -2.966102 -2.233414 -2.113632 0 M V30 33 H -1.858437 -2.917717 -0.919806 0 M V30 34 H -3.044279 -1.694962 -0.430144 0 M V30 35 H -1.907435 -1.646294 1.694014 0 M V30 36 H -3.498031 -0.733661 3.281129 0 M V30 37 H -2.919027 3.177824 1.577794 0 M V30 38 H -1.881343 3.225163 -0.704394 0 M V30 39 H -0.483025 3.235186 0.367088 0 M V30 40 H 0.473570 2.672649 -1.687996 0 M V30 41 H -0.881370 1.669991 -2.197562 0 M V30 42 H 0.983286 1.033904 0.136459 0 M V30 43 H 2.208360 1.021871 -2.009184 0 M V30 44 H 1.071501 -0.144984 -2.689413 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 6 M V30 9 1 4 21 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 11 M V30 19 1 8 20 M V30 20 1 9 10 M V30 21 1 9 30 M V30 22 1 9 31 M V30 23 1 10 32 M V30 24 1 10 33 M V30 25 1 10 34 M V30 26 1 11 12 M V30 27 1 11 17 M V30 28 1 12 13 M V30 29 1 12 35 M V30 30 1 13 14 M V30 31 1 13 36 M V30 32 1 14 15 M V30 33 1 14 16 M V30 34 1 16 17 M V30 35 1 16 37 M V30 36 1 17 18 M V30 37 1 18 19 M V30 38 1 18 38 M V30 39 1 18 39 M V30 40 1 19 20 M V30 41 1 19 40 M V30 42 1 19 41 M V30 43 1 20 21 M V30 44 1 20 42 M V30 45 1 21 43 M V30 46 1 21 44 M V30 END BOND M V30 END CTAB M END [\V3000]

bf91eff084942fd886136ddf18f4806e3950e200b92255291c913ead30a8b50b

[H]OC1(CCC([H])([H])[H])C([H])([H])C([H])([H])C2(C([H])([H])C([H])([H])[H])C3C([H])C([H])C(O)C([H])C3C([H])([H])C([H])([H])C2([H])C1([H])[H]

[XYZ] 44 H23 C19 O2 C 4.435 0.488 2.156 C 3.693 -0.202 1.094 C 3.188 -0.314 -0.002 C 2.382 -0.875 -1.158 O 3.152 -1.339 -2.275 C 1.540 -2.047 -0.503 C 0.505 -1.378 0.450 C -0.488 -0.414 -0.314 C -1.306 -1.031 -1.493 C -2.731 -1.502 -1.338 C -1.410 0.274 0.693 C -2.108 -0.592 1.579 C -2.914 -0.112 2.559 C -3.449 1.266 2.597 O -4.101 1.738 3.467 C -2.795 2.078 1.480 C -1.783 1.606 0.738 C -1.203 2.440 -0.345 C -0.280 1.810 -1.344 C 0.490 0.625 -0.815 C 1.399 0.061 -1.889 H 3.721 0.937 2.862 H 5.112 -0.231 2.619 H 5.210 1.126 1.776 H 3.551 -2.207 -2.150 H 2.272 -2.638 0.023 H 1.150 -2.754 -1.224 H -0.164 -2.187 0.840 H 1.025 -0.882 1.220 H -1.153 -0.403 -2.355 H -0.782 -1.934 -1.733 H -3.082 -2.061 -2.262 H -2.901 -2.155 -0.495 H -3.455 -0.716 -1.117 H -2.015 -1.663 1.567 H -3.630 -0.750 3.027 H -3.202 3.090 1.347 H -2.018 2.723 -0.825 H -0.625 3.294 0.059 H 0.379 2.646 -1.603 H -0.859 1.512 -2.274 H 1.037 1.007 0.028 H 1.672 0.927 -2.438 H 0.832 -0.493 -2.622[\XYZ]

[V2000] ChemNLP 3D 44 46 0 0 0 0 0 0 0 0999 V2000 4.4352 0.4885 2.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 -0.2025 1.0941 C 0 0 0 0 0 2 0 0 0 0 0 0 3.1880 -0.3143 -0.0016 C 0 0 0 0 0 2 0 0 0 0 0 0 2.3816 -0.8752 -1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 -1.3389 -2.2752 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 -2.0472 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 -1.3775 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4881 -0.4140 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3059 -1.0311 -1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7308 -1.5016 -1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 0.2745 0.6935 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1075 -0.5916 1.5794 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9144 -0.1116 2.5588 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4491 1.2661 2.5973 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1011 1.7383 3.4666 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.7947 2.0779 1.4802 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7835 1.6060 0.7377 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2029 2.4401 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 1.8100 -1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 0.6254 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 0.0606 -1.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7215 0.9375 2.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 -0.2307 2.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2098 1.1264 1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 -2.2070 -2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 -2.6376 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 -2.7536 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1640 -2.1875 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0255 -0.8820 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 -0.4028 -2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 -1.9344 -1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0824 -2.0613 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 -2.1547 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4553 -0.7162 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 -1.6635 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6298 -0.7501 3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2025 3.0901 1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0183 2.7226 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 3.2941 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 2.6456 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8586 1.5123 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 1.0065 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 0.9273 -2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8317 -0.4926 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 21 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 11 1 0 8 20 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 10 34 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 37 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 40 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 43 1 0 21 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 46 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.435205 0.488470 2.156349 0 M V30 2 C 3.692921 -0.202478 1.094135 0 VAL=2 M V30 3 C 3.188015 -0.314256 -0.001551 0 VAL=2 M V30 4 C 2.381574 -0.875162 -1.158141 0 M V30 5 O 3.152444 -1.338852 -2.275245 0 M V30 6 C 1.540251 -2.047243 -0.502635 0 M V30 7 C 0.504728 -1.377525 0.449993 0 M V30 8 C -0.488087 -0.413971 -0.313640 0 M V30 9 C -1.305882 -1.031068 -1.492834 0 M V30 10 C -2.730768 -1.501568 -1.338173 0 M V30 11 C -1.409635 0.274493 0.693459 0 VAL=3 M V30 12 C -2.107512 -0.591637 1.579413 0 VAL=3 M V30 13 C -2.914444 -0.111578 2.558846 0 VAL=3 M V30 14 C -3.449094 1.266124 2.597322 0 VAL=3 M V30 15 O -4.101145 1.738273 3.466558 0 VAL=1 M V30 16 C -2.794651 2.077852 1.480204 0 VAL=3 M V30 17 C -1.783479 1.605993 0.737711 0 VAL=3 M V30 18 C -1.202932 2.440080 -0.345028 0 M V30 19 C -0.280291 1.809973 -1.343967 0 M V30 20 C 0.489763 0.625403 -0.815219 0 M V30 21 C 1.398706 0.060551 -1.888849 0 M V30 22 H 3.721470 0.937484 2.862359 0 M V30 23 H 5.112092 -0.230697 2.618866 0 M V30 24 H 5.209794 1.126423 1.775704 0 M V30 25 H 3.551415 -2.206992 -2.150421 0 M V30 26 H 2.271705 -2.637632 0.023314 0 M V30 27 H 1.149704 -2.753618 -1.224320 0 M V30 28 H -0.163999 -2.187451 0.840366 0 M V30 29 H 1.025490 -0.881963 1.220496 0 M V30 30 H -1.152594 -0.402770 -2.355099 0 M V30 31 H -0.781570 -1.934401 -1.732738 0 M V30 32 H -3.082373 -2.061318 -2.262310 0 M V30 33 H -2.900829 -2.154743 -0.494891 0 M V30 34 H -3.455324 -0.716162 -1.117152 0 M V30 35 H -2.014570 -1.663496 1.567416 0 M V30 36 H -3.629796 -0.750079 3.027042 0 M V30 37 H -3.202485 3.090139 1.347149 0 M V30 38 H -2.018349 2.722590 -0.825163 0 M V30 39 H -0.625250 3.294141 0.059104 0 M V30 40 H 0.378526 2.645559 -1.603382 0 M V30 41 H -0.858597 1.512263 -2.274266 0 M V30 42 H 1.037382 1.006515 0.027645 0 M V30 43 H 1.671524 0.927269 -2.438141 0 M V30 44 H 0.831654 -0.492618 -2.622248 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 6 M V30 9 1 4 21 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 11 M V30 19 1 8 20 M V30 20 1 9 10 M V30 21 1 9 30 M V30 22 1 9 31 M V30 23 1 10 32 M V30 24 1 10 33 M V30 25 1 10 34 M V30 26 1 11 12 M V30 27 1 11 17 M V30 28 1 12 13 M V30 29 1 12 35 M V30 30 1 13 14 M V30 31 1 13 36 M V30 32 1 14 15 M V30 33 1 14 16 M V30 34 1 16 17 M V30 35 1 16 37 M V30 36 1 17 18 M V30 37 1 18 19 M V30 38 1 18 38 M V30 39 1 18 39 M V30 40 1 19 20 M V30 41 1 19 40 M V30 42 1 19 41 M V30 43 1 20 21 M V30 44 1 20 42 M V30 45 1 21 43 M V30 46 1 21 44 M V30 END BOND M V30 END CTAB M END [\V3000]

6de81cb9727f820fe4fb3f3bc009b96e688266a703261044aa12b62e02a2650f

[H]OC1(CCC([H])([H])[H])C([H])([H])C([H])([H])C2(C([H])([H])C([H])([H])[H])C3C([H])C([H])C(O)C([H])C3C([H])([H])C([H])([H])C2([H])C1([H])[H]

[XYZ] 44 H23 C19 O2 C 4.547 -0.484 2.021 C 3.913 -0.109 0.720 C 3.252 -0.284 -0.198 C 2.303 -0.727 -1.194 O 3.102 -1.240 -2.312 C 1.403 -1.798 -0.758 C 0.438 -1.385 0.388 C -0.500 -0.338 -0.191 C -1.367 -1.167 -1.279 C -1.834 -2.533 -0.783 C -1.355 0.358 0.896 C -2.204 -0.419 1.670 C -3.140 0.065 2.531 C -3.478 1.437 2.480 O -4.577 1.775 2.937 C -2.787 2.216 1.461 C -1.751 1.681 0.772 C -0.923 2.711 -0.043 C -0.472 1.935 -1.320 C 0.375 0.794 -0.728 C 1.371 0.348 -1.755 H 4.210 0.206 2.787 H 4.196 -1.399 2.419 H 5.626 -0.590 1.876 H 2.546 -1.150 -3.083 H 2.061 -2.626 -0.527 H 0.791 -2.075 -1.613 H -0.221 -2.285 0.560 H 0.903 -1.098 1.302 H -2.312 -0.684 -1.365 H -0.978 -1.133 -2.195 H -2.428 -2.505 0.102 H -2.446 -3.101 -1.443 H -1.042 -3.241 -0.532 H -1.933 -1.527 1.829 H -3.666 -0.542 3.306 H -3.188 3.231 1.428 H -1.579 3.573 -0.302 H -0.105 3.151 0.620 H 0.096 2.587 -1.914 H -1.332 1.472 -1.903 H 0.901 1.134 0.140 H 2.012 1.180 -2.041 H 0.831 0.040 -2.662[\XYZ]

[V2000] ChemNLP 3D 44 46 0 0 0 0 0 0 0 0999 V2000 4.5470 -0.4838 2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9129 -0.1086 0.7196 C 0 0 0 0 0 2 0 0 0 0 0 0 3.2515 -0.2839 -0.1983 C 0 0 0 0 0 2 0 0 0 0 0 0 2.3026 -0.7268 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1017 -1.2396 -2.3117 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 -1.7979 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4384 -1.3852 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.3382 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3667 -1.1671 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8338 -2.5333 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3549 0.3581 0.8962 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2041 -0.4188 1.6702 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1395 0.0647 2.5309 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4781 1.4372 2.4803 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5769 1.7745 2.9372 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.7867 2.2157 1.4613 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7508 1.6814 0.7718 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9229 2.7112 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4716 1.9347 -1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 0.7942 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3713 0.3480 -1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2103 0.2061 2.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1961 -1.3990 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6255 -0.5897 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5463 -1.1499 -3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0607 -2.6262 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7909 -2.0755 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2205 -2.2854 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 -1.0982 1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3121 -0.6842 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9782 -1.1328 -2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4285 -2.5046 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4458 -3.1006 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0423 -3.2410 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9327 -1.5269 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6657 -0.5421 3.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1881 3.2312 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 3.5727 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 3.1509 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0963 2.5867 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 1.4719 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9007 1.1342 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0119 1.1803 -2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 0.0402 -2.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 21 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 11 1 0 8 20 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 10 34 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 37 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 40 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 43 1 0 21 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 46 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.547026 -0.483796 2.020672 0 M V30 2 C 3.912882 -0.108612 0.719559 0 VAL=2 M V30 3 C 3.251522 -0.283868 -0.198280 0 VAL=2 M V30 4 C 2.302594 -0.726785 -1.193839 0 M V30 5 O 3.101651 -1.239570 -2.311745 0 M V30 6 C 1.403298 -1.797908 -0.757993 0 M V30 7 C 0.438361 -1.385214 0.388322 0 M V30 8 C -0.500045 -0.338241 -0.191224 0 M V30 9 C -1.366714 -1.167149 -1.278975 0 M V30 10 C -1.833848 -2.533348 -0.783231 0 M V30 11 C -1.354916 0.358133 0.896205 0 VAL=3 M V30 12 C -2.204130 -0.418783 1.670242 0 VAL=3 M V30 13 C -3.139546 0.064654 2.530857 0 VAL=3 M V30 14 C -3.478148 1.437189 2.480292 0 VAL=3 M V30 15 O -4.576895 1.774548 2.937192 0 VAL=1 M V30 16 C -2.786683 2.215665 1.461341 0 VAL=3 M V30 17 C -1.750849 1.681447 0.771813 0 VAL=3 M V30 18 C -0.922928 2.711194 -0.043123 0 M V30 19 C -0.471626 1.934676 -1.320455 0 M V30 20 C 0.375383 0.794228 -0.727526 0 M V30 21 C 1.371283 0.348003 -1.754948 0 M V30 22 H 4.210257 0.206115 2.787214 0 M V30 23 H 4.196061 -1.398979 2.418620 0 M V30 24 H 5.625531 -0.589704 1.876089 0 M V30 25 H 2.546295 -1.149922 -3.083028 0 M V30 26 H 2.060654 -2.626223 -0.526569 0 M V30 27 H 0.790900 -2.075496 -1.612775 0 M V30 28 H -0.220503 -2.285383 0.560100 0 M V30 29 H 0.903070 -1.098174 1.302434 0 M V30 30 H -2.312133 -0.684163 -1.365346 0 M V30 31 H -0.978198 -1.132774 -2.195164 0 M V30 32 H -2.428473 -2.504594 0.101884 0 M V30 33 H -2.445762 -3.100585 -1.443091 0 M V30 34 H -1.042290 -3.241008 -0.532336 0 M V30 35 H -1.932711 -1.526935 1.828963 0 M V30 36 H -3.665665 -0.542094 3.306455 0 M V30 37 H -3.188115 3.231218 1.427612 0 M V30 38 H -1.578507 3.572704 -0.301779 0 M V30 39 H -0.104560 3.150909 0.619935 0 M V30 40 H 0.096332 2.586662 -1.914126 0 M V30 41 H -1.332492 1.471902 -1.903387 0 M V30 42 H 0.900749 1.134176 0.140198 0 M V30 43 H 2.011892 1.180321 -2.040637 0 M V30 44 H 0.831153 0.040155 -2.661923 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 6 M V30 9 1 4 21 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 11 M V30 19 1 8 20 M V30 20 1 9 10 M V30 21 1 9 30 M V30 22 1 9 31 M V30 23 1 10 32 M V30 24 1 10 33 M V30 25 1 10 34 M V30 26 1 11 12 M V30 27 1 11 17 M V30 28 1 12 13 M V30 29 1 12 35 M V30 30 1 13 14 M V30 31 1 13 36 M V30 32 1 14 15 M V30 33 1 14 16 M V30 34 1 16 17 M V30 35 1 16 37 M V30 36 1 17 18 M V30 37 1 18 19 M V30 38 1 18 38 M V30 39 1 18 39 M V30 40 1 19 20 M V30 41 1 19 40 M V30 42 1 19 41 M V30 43 1 20 21 M V30 44 1 20 42 M V30 45 1 21 43 M V30 46 1 21 44 M V30 END BOND M V30 END CTAB M END [\V3000]

30327fa408108a7eeaf16ca00a58c4a7f7eac7726524f45d21db62d1c35f88d4

[H]OC1(CCC([H])([H])[H])C([H])([H])C([H])([H])C2(C([H])([H])C([H])([H])[H])C3C([H])C([H])C(O)C([H])C3C([H])([H])C([H])([H])C2([H])C1([H])[H]

[XYZ] 44 H23 C19 O2 C 4.110 0.334 2.187 C 3.663 -0.009 0.880 C 3.042 -0.421 -0.062 C 2.339 -1.036 -1.175 O 3.371 -1.627 -2.014 C 1.241 -2.084 -0.950 C 0.303 -1.600 0.183 C -0.527 -0.343 -0.307 C -1.513 -0.552 -1.451 C -2.205 -1.927 -1.367 C -1.382 0.162 0.763 C -1.520 -0.331 2.093 C -2.635 0.140 2.857 C -3.411 1.296 2.551 O -4.372 1.658 3.328 C -2.828 2.101 1.491 C -1.981 1.483 0.566 C -1.425 2.477 -0.465 C -0.206 1.969 -1.261 C 0.520 0.704 -0.670 C 1.535 0.117 -1.888 H 5.215 0.577 2.314 H 3.548 1.193 2.561 H 3.976 -0.542 2.858 H 4.028 -0.977 -2.351 H 1.551 -3.109 -0.885 H 0.644 -1.841 -1.837 H -0.364 -2.372 0.499 H 0.976 -1.392 1.034 H -2.168 0.295 -1.402 H -1.262 -0.533 -2.502 H -3.111 -1.909 -1.932 H -1.576 -2.756 -1.759 H -2.491 -2.179 -0.319 H -0.958 -1.126 2.450 H -2.760 -0.303 3.860 H -3.015 3.177 1.415 H -2.148 2.792 -1.229 H -1.092 3.372 0.166 H 0.412 2.807 -1.565 H -0.490 1.581 -2.218 H 1.154 0.924 0.152 H 2.262 0.903 -2.077 H 1.104 -0.084 -2.879[\XYZ]

[V2000] ChemNLP 3D 44 46 0 0 0 0 0 0 0 0999 V2000 4.1100 0.3343 2.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -0.0094 0.8804 C 0 0 0 0 0 2 0 0 0 0 0 0 3.0415 -0.4211 -0.0620 C 0 0 0 0 0 2 0 0 0 0 0 0 2.3391 -1.0358 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3715 -1.6269 -2.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2406 -2.0845 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 -1.6000 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5268 -0.3430 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5133 -0.5524 -1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 -1.9270 -1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 0.1622 0.7631 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5199 -0.3310 2.0935 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6352 0.1404 2.8565 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4111 1.2960 2.5509 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3718 1.6584 3.3277 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.8276 2.1006 1.4909 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9806 1.4830 0.5663 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4254 2.4765 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 1.9694 -1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5202 0.7037 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5347 0.1168 -1.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2147 0.5768 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 1.1928 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9763 -0.5415 2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0285 -0.9769 -2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5509 -3.1093 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6439 -1.8410 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 -2.3719 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 -1.3920 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1685 0.2953 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2618 -0.5328 -2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1105 -1.9086 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 -2.7559 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4907 -2.1793 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.1263 2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7595 -0.3032 3.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0145 3.1773 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 2.7915 -1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 3.3725 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 2.8066 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 1.5806 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 0.9241 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 0.9027 -2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 -0.0841 -2.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 21 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 11 1 0 8 20 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 10 34 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 37 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 40 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 43 1 0 21 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 46 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.109986 0.334344 2.186894 0 M V30 2 C 3.662755 -0.009375 0.880402 0 VAL=2 M V30 3 C 3.041525 -0.421143 -0.061969 0 VAL=2 M V30 4 C 2.339072 -1.035784 -1.174801 0 M V30 5 O 3.371470 -1.626906 -2.013799 0 M V30 6 C 1.240560 -2.084492 -0.949560 0 M V30 7 C 0.303084 -1.600035 0.183040 0 M V30 8 C -0.526798 -0.343008 -0.306942 0 M V30 9 C -1.513265 -0.552392 -1.450818 0 M V30 10 C -2.205026 -1.927014 -1.366809 0 M V30 11 C -1.382466 0.162179 0.763061 0 VAL=3 M V30 12 C -1.519940 -0.331009 2.093469 0 VAL=3 M V30 13 C -2.635225 0.140381 2.856522 0 VAL=3 M V30 14 C -3.411054 1.295978 2.550903 0 VAL=3 M V30 15 O -4.371808 1.658379 3.327717 0 VAL=1 M V30 16 C -2.827581 2.100648 1.490938 0 VAL=3 M V30 17 C -1.980639 1.483028 0.566277 0 VAL=3 M V30 18 C -1.425362 2.476544 -0.465015 0 M V30 19 C -0.205765 1.969430 -1.260790 0 M V30 20 C 0.520162 0.703719 -0.669982 0 M V30 21 C 1.534732 0.116815 -1.888122 0 M V30 22 H 5.214744 0.576780 2.314482 0 M V30 23 H 3.548426 1.192819 2.560532 0 M V30 24 H 3.976293 -0.541515 2.858002 0 M V30 25 H 4.028470 -0.976857 -2.350638 0 M V30 26 H 1.550946 -3.109256 -0.885185 0 M V30 27 H 0.643877 -1.841003 -1.837137 0 M V30 28 H -0.363815 -2.371927 0.499167 0 M V30 29 H 0.975553 -1.391975 1.034493 0 M V30 30 H -2.168496 0.295283 -1.402282 0 M V30 31 H -1.261844 -0.532814 -2.501522 0 M V30 32 H -3.110536 -1.908584 -1.931507 0 M V30 33 H -1.575766 -2.755887 -1.758717 0 M V30 34 H -2.490704 -2.179300 -0.318829 0 M V30 35 H -0.957783 -1.126291 2.450435 0 M V30 36 H -2.759539 -0.303169 3.859708 0 M V30 37 H -3.014534 3.177319 1.415352 0 M V30 38 H -2.147961 2.791518 -1.228812 0 M V30 39 H -1.092005 3.372487 0.166053 0 M V30 40 H 0.412020 2.806630 -1.564515 0 M V30 41 H -0.489575 1.580600 -2.218451 0 M V30 42 H 1.154238 0.924145 0.151843 0 M V30 43 H 2.262013 0.902727 -2.076706 0 M V30 44 H 1.104498 -0.084122 -2.878579 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 6 M V30 9 1 4 21 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 11 M V30 19 1 8 20 M V30 20 1 9 10 M V30 21 1 9 30 M V30 22 1 9 31 M V30 23 1 10 32 M V30 24 1 10 33 M V30 25 1 10 34 M V30 26 1 11 12 M V30 27 1 11 17 M V30 28 1 12 13 M V30 29 1 12 35 M V30 30 1 13 14 M V30 31 1 13 36 M V30 32 1 14 15 M V30 33 1 14 16 M V30 34 1 16 17 M V30 35 1 16 37 M V30 36 1 17 18 M V30 37 1 18 19 M V30 38 1 18 38 M V30 39 1 18 39 M V30 40 1 19 20 M V30 41 1 19 40 M V30 42 1 19 41 M V30 43 1 20 21 M V30 44 1 20 42 M V30 45 1 21 43 M V30 46 1 21 44 M V30 END BOND M V30 END CTAB M END [\V3000]

c3713c404a0f9337c94223de9bc91dacbe1025eb266a56c45a1953e5edf9721a

[H].[H].[H].[H]OC1(CCC)C([H])([H])C([H])([H])C2(C([H])([H])C([H])([H])[H])C3C([H])C([H])C(O)C([H])C3C([H])([H])C([H])([H])C2([H])C1([H])[H]

[XYZ] 44 H23 C19 O2 C 4.594 0.221 2.047 C 3.772 -0.079 0.882 C 3.123 -0.458 -0.047 C 2.295 -0.916 -1.163 O 3.175 -1.427 -2.201 C 1.346 -2.039 -0.741 C 0.369 -1.496 0.310 C -0.520 -0.383 -0.305 C -1.353 -0.970 -1.457 C -2.177 -2.233 -1.139 C -1.465 0.253 0.756 C -2.117 -0.537 1.720 C -3.071 -0.013 2.557 C -3.485 1.352 2.494 O -4.347 1.814 3.266 C -2.764 2.165 1.542 C -1.799 1.663 0.730 C -1.100 2.657 -0.154 C -0.336 1.955 -1.304 C 0.433 0.760 -0.757 C 1.492 0.260 -1.746 H 4.940 1.403 2.002 H 3.839 0.030 2.998 H 5.604 -0.463 2.142 H 3.688 -0.651 -2.503 H 1.940 -2.844 -0.302 H 0.838 -2.454 -1.587 H -0.261 -2.321 0.682 H 0.954 -1.065 1.154 H -2.070 -0.225 -1.814 H -0.725 -1.192 -2.344 H -2.805 -2.465 -1.977 H -1.504 -3.089 -0.925 H -2.806 -2.050 -0.258 H -1.847 -1.596 1.821 H -3.479 -0.651 3.306 H -2.999 3.239 1.550 H -1.849 3.334 -0.594 H -0.364 3.231 0.397 H 0.426 2.640 -1.697 H -0.988 1.703 -2.109 H 0.965 1.095 0.130 H 2.176 1.093 -1.994 H 1.060 -0.070 -2.711[\XYZ]

[V2000] ChemNLP 3D 44 43 0 0 0 0 0 0 0 0999 V2000 4.5944 0.2212 2.0472 C 0 0 0 0 0 1 0 0 0 0 0 0 3.7723 -0.0789 0.8821 C 0 0 0 0 0 2 0 0 0 0 0 0 3.1234 -0.4577 -0.0474 C 0 0 0 0 0 2 0 0 0 0 0 0 2.2952 -0.9162 -1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 -1.4267 -2.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 -2.0394 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3691 -1.4958 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 -0.3833 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3532 -0.9701 -1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 -2.2332 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4649 0.2531 0.7561 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1168 -0.5367 1.7197 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0706 -0.0132 2.5565 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4852 1.3518 2.4935 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3467 1.8136 3.2656 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.7640 2.1654 1.5420 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7989 1.6626 0.7303 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1005 2.6571 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 1.9553 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 0.7601 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4918 0.2599 -1.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 1.4028 2.0021 H 0 0 0 0 0 15 0 0 0 0 0 0 3.8386 0.0304 2.9979 H 0 0 0 0 0 15 0 0 0 0 0 0 5.6035 -0.4628 2.1416 H 0 0 0 0 0 15 0 0 0 0 0 0 3.6885 -0.6514 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 -2.8442 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8382 -2.4539 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2608 -2.3208 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9536 -1.0647 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 -0.2252 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7246 -1.1923 -2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8053 -2.4645 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -3.0890 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8055 -2.0503 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 -1.5962 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4793 -0.6508 3.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9986 3.2394 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 3.3336 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 3.2310 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 2.6401 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9881 1.7029 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 1.0954 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1758 1.0934 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 -0.0699 -2.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 21 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 11 1 0 8 20 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 10 34 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 37 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 40 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 43 1 0 21 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 43 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.594450 0.221181 2.047189 0 VAL=1 M V30 2 C 3.772312 -0.078895 0.882142 0 VAL=2 M V30 3 C 3.123385 -0.457743 -0.047440 0 VAL=2 M V30 4 C 2.295174 -0.916153 -1.163417 0 M V30 5 O 3.174809 -1.426687 -2.201299 0 M V30 6 C 1.345962 -2.039366 -0.740588 0 M V30 7 C 0.369123 -1.495775 0.310377 0 M V30 8 C -0.520420 -0.383277 -0.304859 0 M V30 9 C -1.353164 -0.970139 -1.456914 0 M V30 10 C -2.176632 -2.233232 -1.139268 0 M V30 11 C -1.464890 0.253088 0.756112 0 VAL=3 M V30 12 C -2.116816 -0.536724 1.719660 0 VAL=3 M V30 13 C -3.070582 -0.013207 2.556549 0 VAL=3 M V30 14 C -3.485230 1.351817 2.493526 0 VAL=3 M V30 15 O -4.346655 1.813564 3.265611 0 VAL=1 M V30 16 C -2.763972 2.165378 1.541992 0 VAL=3 M V30 17 C -1.798871 1.662622 0.730324 0 VAL=3 M V30 18 C -1.100456 2.657059 -0.154171 0 M V30 19 C -0.336016 1.955258 -1.304146 0 M V30 20 C 0.433428 0.760120 -0.756982 0 M V30 21 C 1.491805 0.259853 -1.745554 0 M V30 22 H 4.940017 1.402763 2.002102 0 VAL=-1 M V30 23 H 3.838597 0.030441 2.997876 0 VAL=-1 M V30 24 H 5.603526 -0.462823 2.141626 0 VAL=-1 M V30 25 H 3.688455 -0.651404 -2.502534 0 M V30 26 H 1.939679 -2.844229 -0.301744 0 M V30 27 H 0.838205 -2.453914 -1.587288 0 M V30 28 H -0.260844 -2.320832 0.682407 0 M V30 29 H 0.953555 -1.064650 1.153941 0 M V30 30 H -2.069623 -0.225170 -1.814313 0 M V30 31 H -0.724573 -1.192306 -2.344082 0 M V30 32 H -2.805271 -2.464549 -1.976556 0 M V30 33 H -1.503970 -3.089017 -0.925190 0 M V30 34 H -2.805516 -2.050285 -0.258382 0 M V30 35 H -1.847034 -1.596199 1.820788 0 M V30 36 H -3.479330 -0.650773 3.305896 0 M V30 37 H -2.998632 3.239381 1.550273 0 M V30 38 H -1.848728 3.333591 -0.593506 0 M V30 39 H -0.363792 3.230971 0.396545 0 M V30 40 H 0.425503 2.640098 -1.697271 0 M V30 41 H -0.988052 1.702899 -2.109477 0 M V30 42 H 0.964808 1.095408 0.130054 0 M V30 43 H 2.175825 1.093390 -1.994499 0 M V30 44 H 1.060207 -0.069914 -2.710567 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 4 5 M V30 5 1 4 6 M V30 6 1 4 21 M V30 7 1 5 25 M V30 8 1 6 7 M V30 9 1 6 26 M V30 10 1 6 27 M V30 11 1 7 8 M V30 12 1 7 28 M V30 13 1 7 29 M V30 14 1 8 9 M V30 15 1 8 11 M V30 16 1 8 20 M V30 17 1 9 10 M V30 18 1 9 30 M V30 19 1 9 31 M V30 20 1 10 32 M V30 21 1 10 33 M V30 22 1 10 34 M V30 23 1 11 12 M V30 24 1 11 17 M V30 25 1 12 13 M V30 26 1 12 35 M V30 27 1 13 14 M V30 28 1 13 36 M V30 29 1 14 15 M V30 30 1 14 16 M V30 31 1 16 17 M V30 32 1 16 37 M V30 33 1 17 18 M V30 34 1 18 19 M V30 35 1 18 38 M V30 36 1 18 39 M V30 37 1 19 20 M V30 38 1 19 40 M V30 39 1 19 41 M V30 40 1 20 21 M V30 41 1 20 42 M V30 42 1 21 43 M V30 43 1 21 44 M V30 END BOND M V30 END CTAB M END [\V3000]

3ffe0e09d645664904b2e5a0505fb826aa3b252ec30e4fd38f4393c5d42448c7

[H].[H].[H].[H]OC1(CCC)C([H])([H])C([H])([H])C2(C([H])([H])C([H])([H])[H])C3C([H])C([H])C(O)C([H])C3C([H])([H])C([H])([H])C2([H])C1([H])[H]

[XYZ] 44 H23 C19 O2 C 4.819 0.410 1.975 C 3.990 -0.151 0.884 C 3.175 -0.458 0.024 C 2.329 -0.967 -1.040 O 3.136 -1.541 -2.075 C 1.318 -2.056 -0.618 C 0.238 -1.520 0.279 C -0.564 -0.342 -0.318 C -1.355 -0.870 -1.577 C -2.395 -1.945 -1.259 C -1.526 0.267 0.705 C -2.074 -0.553 1.681 C -2.956 -0.054 2.638 C -3.438 1.294 2.557 O -4.344 1.711 3.331 C -2.860 2.143 1.512 C -1.881 1.611 0.689 C -1.244 2.555 -0.328 C -0.222 1.982 -1.328 C 0.433 0.752 -0.719 C 1.545 0.259 -1.664 H 4.176 1.376 2.432 H 5.007 -0.479 2.834 H 5.903 0.769 1.426 H 3.588 -0.762 -2.568 H 1.875 -2.887 -0.144 H 0.924 -2.434 -1.592 H -0.415 -2.376 0.487 H 0.722 -1.273 1.254 H -1.871 -0.005 -2.056 H -0.694 -1.262 -2.364 H -2.932 -2.169 -2.201 H -2.005 -2.907 -0.877 H -3.105 -1.623 -0.515 H -1.759 -1.616 1.760 H -3.358 -0.687 3.390 H -3.089 3.203 1.474 H -2.066 3.037 -0.890 H -0.755 3.448 0.206 H 0.503 2.746 -1.579 H -0.699 1.740 -2.287 H 0.944 1.052 0.228 H 2.260 1.009 -1.953 H 1.048 -0.138 -2.578[\XYZ]

[V2000] ChemNLP 3D 44 43 0 0 0 0 0 0 0 0999 V2000 4.8191 0.4098 1.9755 C 0 0 0 0 0 1 0 0 0 0 0 0 3.9898 -0.1513 0.8840 C 0 0 0 0 0 2 0 0 0 0 0 0 3.1746 -0.4581 0.0239 C 0 0 0 0 0 2 0 0 0 0 0 0 2.3286 -0.9672 -1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 -1.5409 -2.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 -2.0564 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2385 -1.5205 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 -0.3416 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3549 -0.8699 -1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 -1.9447 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5259 0.2674 0.7052 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0742 -0.5532 1.6807 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9556 -0.0545 2.6382 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4378 1.2941 2.5568 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3442 1.7110 3.3307 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.8599 2.1427 1.5117 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8806 1.6112 0.6894 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2444 2.5549 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2224 1.9824 -1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 0.7516 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5448 0.2592 -1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1756 1.3759 2.4321 H 0 0 0 0 0 15 0 0 0 0 0 0 5.0073 -0.4792 2.8339 H 0 0 0 0 0 15 0 0 0 0 0 0 5.9030 0.7686 1.4265 H 0 0 0 0 0 15 0 0 0 0 0 0 3.5877 -0.7620 -2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8754 -2.8873 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 -2.4336 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 -2.3765 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7215 -1.2733 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8707 -0.0048 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 -1.2616 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 -2.1688 -2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 -2.9067 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1053 -1.6235 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7593 -1.6164 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3581 -0.6872 3.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0894 3.2032 1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 3.0372 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7548 3.4478 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 2.7459 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6987 1.7404 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9443 1.0518 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2603 1.0094 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0478 -0.1375 -2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 21 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 11 1 0 8 20 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 10 34 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 37 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 40 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 43 1 0 21 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 43 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.819100 0.409757 1.975466 0 VAL=1 M V30 2 C 3.989827 -0.151261 0.883959 0 VAL=2 M V30 3 C 3.174584 -0.458103 0.023871 0 VAL=2 M V30 4 C 2.328634 -0.967177 -1.039531 0 M V30 5 O 3.135736 -1.540943 -2.074536 0 M V30 6 C 1.317742 -2.056395 -0.618376 0 M V30 7 C 0.238479 -1.520475 0.278769 0 M V30 8 C -0.564082 -0.341593 -0.318135 0 M V30 9 C -1.354918 -0.869889 -1.577174 0 M V30 10 C -2.394718 -1.944735 -1.259212 0 M V30 11 C -1.525893 0.267409 0.705182 0 VAL=3 M V30 12 C -2.074213 -0.553169 1.680682 0 VAL=3 M V30 13 C -2.955635 -0.054486 2.638191 0 VAL=3 M V30 14 C -3.437821 1.294082 2.556823 0 VAL=3 M V30 15 O -4.344157 1.711004 3.330674 0 VAL=1 M V30 16 C -2.859943 2.142738 1.511699 0 VAL=3 M V30 17 C -1.880584 1.611173 0.689387 0 VAL=3 M V30 18 C -1.244413 2.554878 -0.327683 0 M V30 19 C -0.222379 1.982425 -1.327887 0 M V30 20 C 0.433328 0.751609 -0.719012 0 M V30 21 C 1.544819 0.259150 -1.663884 0 M V30 22 H 4.175618 1.375930 2.432118 0 VAL=-1 M V30 23 H 5.007295 -0.479195 2.833877 0 VAL=-1 M V30 24 H 5.902995 0.768585 1.426467 0 VAL=-1 M V30 25 H 3.587702 -0.761974 -2.568308 0 M V30 26 H 1.875423 -2.887270 -0.143696 0 M V30 27 H 0.923694 -2.433571 -1.592473 0 M V30 28 H -0.415181 -2.376485 0.486999 0 M V30 29 H 0.721515 -1.273332 1.253709 0 M V30 30 H -1.870673 -0.004790 -2.056069 0 M V30 31 H -0.694102 -1.261562 -2.364046 0 M V30 32 H -2.931516 -2.168786 -2.200834 0 M V30 33 H -2.005043 -2.906657 -0.877034 0 M V30 34 H -3.105336 -1.623494 -0.514747 0 M V30 35 H -1.759341 -1.616383 1.760174 0 M V30 36 H -3.358058 -0.687166 3.389533 0 M V30 37 H -3.089357 3.203170 1.474443 0 M V30 38 H -2.066037 3.037152 -0.889599 0 M V30 39 H -0.754779 3.447801 0.206082 0 M V30 40 H 0.502958 2.745896 -1.579269 0 M V30 41 H -0.698687 1.740422 -2.287393 0 M V30 42 H 0.944251 1.051803 0.227901 0 M V30 43 H 2.260321 1.009361 -1.952847 0 M V30 44 H 1.047846 -0.137540 -2.578093 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 4 5 M V30 5 1 4 6 M V30 6 1 4 21 M V30 7 1 5 25 M V30 8 1 6 7 M V30 9 1 6 26 M V30 10 1 6 27 M V30 11 1 7 8 M V30 12 1 7 28 M V30 13 1 7 29 M V30 14 1 8 9 M V30 15 1 8 11 M V30 16 1 8 20 M V30 17 1 9 10 M V30 18 1 9 30 M V30 19 1 9 31 M V30 20 1 10 32 M V30 21 1 10 33 M V30 22 1 10 34 M V30 23 1 11 12 M V30 24 1 11 17 M V30 25 1 12 13 M V30 26 1 12 35 M V30 27 1 13 14 M V30 28 1 13 36 M V30 29 1 14 15 M V30 30 1 14 16 M V30 31 1 16 17 M V30 32 1 16 37 M V30 33 1 17 18 M V30 34 1 18 19 M V30 35 1 18 38 M V30 36 1 18 39 M V30 37 1 19 20 M V30 38 1 19 40 M V30 39 1 19 41 M V30 40 1 20 21 M V30 41 1 20 42 M V30 42 1 21 43 M V30 43 1 21 44 M V30 END BOND M V30 END CTAB M END [\V3000]

c5752d93293b3db77485a8694f3a553efe40565f43575a8178b8b645c3564858

[H].[H].[H].[H]OC1(CCC)C([H])([H])C([H])([H])C2(C([H])([H])C([H])([H])[H])C3C([H])C([H])C(O)C([H])C3C([H])([H])C([H])([H])C2([H])C1([H])[H]

[XYZ] 44 H23 C19 O2 C 4.884 0.693 1.795 C 4.081 0.179 0.702 C 3.214 -0.478 0.047 C 2.321 -1.060 -1.006 O 3.111 -1.630 -2.075 C 1.282 -2.127 -0.621 C 0.235 -1.585 0.279 C -0.626 -0.415 -0.293 C -1.439 -0.801 -1.547 C -2.249 -2.118 -1.420 C -1.549 0.193 0.706 C -2.336 -0.628 1.549 C -3.258 -0.076 2.443 C -3.501 1.352 2.560 O -4.356 1.818 3.314 C -2.685 2.160 1.700 C -1.828 1.606 0.758 C -1.037 2.642 -0.082 C -0.157 1.987 -1.193 C 0.440 0.664 -0.668 C 1.540 0.127 -1.604 H 4.060 1.600 2.400 H 5.191 -0.369 2.556 H 5.997 1.248 1.108 H 3.764 -1.004 -2.495 H 1.785 -3.070 -0.216 H 0.810 -2.497 -1.541 H -0.409 -2.439 0.536 H 0.697 -1.209 1.246 H -2.210 0.046 -1.605 H -0.788 -0.801 -2.465 H -2.886 -2.078 -2.323 H -1.681 -3.089 -1.470 H -2.853 -2.066 -0.466 H -2.188 -1.734 1.591 H -3.960 -0.630 3.056 H -2.811 3.269 1.747 H -1.668 3.429 -0.530 H -0.278 3.106 0.625 H 0.682 2.588 -1.525 H -0.788 1.979 -2.090 H 0.977 0.887 0.305 H 2.208 0.983 -1.904 H 1.109 -0.206 -2.531[\XYZ]

[V2000] ChemNLP 3D 44 43 0 0 0 0 0 0 0 0999 V2000 4.8844 0.6934 1.7945 C 0 0 0 0 0 1 0 0 0 0 0 0 4.0813 0.1787 0.7023 C 0 0 0 0 0 2 0 0 0 0 0 0 3.2136 -0.4777 0.0472 C 0 0 0 0 0 2 0 0 0 0 0 0 2.3209 -1.0597 -1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1111 -1.6299 -2.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 -2.1265 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 -1.5854 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 -0.4149 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -0.8009 -1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 -2.1179 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5487 0.1935 0.7064 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3358 -0.6284 1.5491 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2578 -0.0756 2.4434 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5008 1.3521 2.5600 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3556 1.8182 3.3142 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.6853 2.1596 1.6997 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8280 1.6062 0.7578 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0374 2.6417 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1566 1.9873 -1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 0.6640 -0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 0.1272 -1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0602 1.6003 2.4003 H 0 0 0 0 0 15 0 0 0 0 0 0 5.1906 -0.3692 2.5561 H 0 0 0 0 0 15 0 0 0 0 0 0 5.9975 1.2477 1.1080 H 0 0 0 0 0 15 0 0 0 0 0 0 3.7638 -1.0036 -2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7854 -3.0698 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8103 -2.4971 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 -2.4391 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 -1.2095 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2105 0.0455 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7879 -0.8013 -2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8857 -2.0781 -2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6814 -3.0889 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8532 -2.0663 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 -1.7342 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9599 -0.6295 3.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 3.2690 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 3.4285 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 3.1059 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6824 2.5879 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7877 1.9789 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9767 0.8871 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2076 0.9828 -1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 -0.2064 -2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 21 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 11 1 0 8 20 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 10 34 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 37 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 40 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 43 1 0 21 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 43 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.884422 0.693364 1.794511 0 VAL=1 M V30 2 C 4.081284 0.178730 0.702294 0 VAL=2 M V30 3 C 3.213559 -0.477728 0.047219 0 VAL=2 M V30 4 C 2.320856 -1.059719 -1.005703 0 M V30 5 O 3.111109 -1.629908 -2.075455 0 M V30 6 C 1.281528 -2.126547 -0.621368 0 M V30 7 C 0.235014 -1.585352 0.279100 0 M V30 8 C -0.625818 -0.414875 -0.293283 0 M V30 9 C -1.439064 -0.800922 -1.546939 0 M V30 10 C -2.248867 -2.117896 -1.419942 0 M V30 11 C -1.548663 0.193462 0.706385 0 VAL=3 M V30 12 C -2.335801 -0.628384 1.549123 0 VAL=3 M V30 13 C -3.257758 -0.075596 2.443438 0 VAL=3 M V30 14 C -3.500825 1.352115 2.560050 0 VAL=3 M V30 15 O -4.355560 1.818162 3.314221 0 VAL=1 M V30 16 C -2.685284 2.159576 1.699725 0 VAL=3 M V30 17 C -1.828027 1.606200 0.757832 0 VAL=3 M V30 18 C -1.037391 2.641728 -0.081956 0 M V30 19 C -0.156558 1.987340 -1.193150 0 M V30 20 C 0.440129 0.664024 -0.667949 0 M V30 21 C 1.540258 0.127157 -1.603683 0 M V30 22 H 4.060164 1.600306 2.400306 0 VAL=-1 M V30 23 H 5.190645 -0.369211 2.556123 0 VAL=-1 M V30 24 H 5.997499 1.247730 1.107968 0 VAL=-1 M V30 25 H 3.763814 -1.003633 -2.494529 0 M V30 26 H 1.785384 -3.069792 -0.216280 0 M V30 27 H 0.810348 -2.497065 -1.540686 0 M V30 28 H -0.408536 -2.439063 0.536481 0 M V30 29 H 0.697029 -1.209480 1.246112 0 M V30 30 H -2.210481 0.045531 -1.605049 0 M V30 31 H -0.787929 -0.801272 -2.465221 0 M V30 32 H -2.885652 -2.078148 -2.322624 0 M V30 33 H -1.681419 -3.088927 -1.469553 0 M V30 34 H -2.853214 -2.066263 -0.466012 0 M V30 35 H -2.188177 -1.734179 1.591391 0 M V30 36 H -3.959858 -0.629524 3.056480 0 M V30 37 H -2.810883 3.268977 1.747361 0 M V30 38 H -1.668001 3.428531 -0.530209 0 M V30 39 H -0.277793 3.105925 0.625447 0 M V30 40 H 0.682364 2.587945 -1.525137 0 M V30 41 H -0.787728 1.978947 -2.089748 0 M V30 42 H 0.976730 0.887148 0.305389 0 M V30 43 H 2.207594 0.982843 -1.904438 0 M V30 44 H 1.108679 -0.206368 -2.530721 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 4 5 M V30 5 1 4 6 M V30 6 1 4 21 M V30 7 1 5 25 M V30 8 1 6 7 M V30 9 1 6 26 M V30 10 1 6 27 M V30 11 1 7 8 M V30 12 1 7 28 M V30 13 1 7 29 M V30 14 1 8 9 M V30 15 1 8 11 M V30 16 1 8 20 M V30 17 1 9 10 M V30 18 1 9 30 M V30 19 1 9 31 M V30 20 1 10 32 M V30 21 1 10 33 M V30 22 1 10 34 M V30 23 1 11 12 M V30 24 1 11 17 M V30 25 1 12 13 M V30 26 1 12 35 M V30 27 1 13 14 M V30 28 1 13 36 M V30 29 1 14 15 M V30 30 1 14 16 M V30 31 1 16 17 M V30 32 1 16 37 M V30 33 1 17 18 M V30 34 1 18 19 M V30 35 1 18 38 M V30 36 1 18 39 M V30 37 1 19 20 M V30 38 1 19 40 M V30 39 1 19 41 M V30 40 1 20 21 M V30 41 1 20 42 M V30 42 1 21 43 M V30 43 1 21 44 M V30 END BOND M V30 END CTAB M END [\V3000]

b466ba98a442ddeedd618aadb4b3d246f5b56e859632fa16998c5a45beb4282b

[H]OC1(CCC([H])([H])[H])C([H])([H])C([H])([H])C2(C([H])([H])C([H])([H])[H])C3C([H])C([H])C(O)C([H])C3C([H])([H])C([H])([H])C2([H])C1([H])[H]

[XYZ] 44 H23 C19 O2 C 6.122 0.122 0.516 C 4.764 -0.241 0.126 C 3.644 -0.534 -0.199 C 2.260 -0.889 -0.571 O 2.281 -1.943 -1.526 C 1.520 -1.344 0.703 C 0.034 -1.594 0.434 C -0.718 -0.379 -0.184 C -1.542 -0.860 -1.413 C -0.796 -1.374 -2.647 C -1.769 0.197 0.771 C -2.582 -0.651 1.541 C -3.572 -0.173 2.368 C -3.864 1.232 2.482 O -4.753 1.690 3.237 C -3.053 2.063 1.632 C -2.062 1.571 0.804 C -1.307 2.587 -0.039 C -0.381 1.960 -1.085 C 0.304 0.747 -0.453 C 1.557 0.322 -1.227 H 6.127 0.544 1.523 H 6.770 -0.757 0.506 H 6.533 0.864 -0.173 H 2.656 -2.735 -1.121 H 1.654 -0.591 1.484 H 1.982 -2.272 1.058 H -0.046 -2.461 -0.229 H -0.423 -1.876 1.385 H -2.187 -1.666 -1.045 H -2.209 -0.050 -1.723 H -0.374 -0.552 -3.226 H 0.005 -2.062 -2.380 H -1.499 -1.907 -3.293 H -2.436 -1.729 1.482 H -4.170 -0.867 2.950 H -3.251 3.132 1.646 H -2.023 3.251 -0.537 H -0.702 3.214 0.630 H -0.941 1.671 -1.980 H 0.372 2.695 -1.396 H 0.654 1.078 0.538 H 1.328 0.066 -2.262 H 2.249 1.171 -1.253[\XYZ]

[V2000] ChemNLP 3D 44 46 0 0 0 0 0 0 0 0999 V2000 6.1219 0.1223 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7637 -0.2410 0.1262 C 0 0 0 0 0 2 0 0 0 0 0 0 3.6440 -0.5338 -0.1990 C 0 0 0 0 0 2 0 0 0 0 0 0 2.2597 -0.8886 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 -1.9435 -1.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5202 -1.3436 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0339 -1.5935 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -0.3791 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5416 -0.8599 -1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7964 -1.3743 -2.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7695 0.1965 0.7706 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5823 -0.6509 1.5413 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5721 -0.1726 2.3676 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8645 1.2323 2.4816 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7529 1.6903 3.2365 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0528 2.0628 1.6320 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0616 1.5705 0.8044 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3065 2.5871 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 1.9603 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3039 0.7470 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 0.3223 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1271 0.5445 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7695 -0.7574 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5325 0.8637 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6558 -2.7353 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 -0.5906 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9818 -2.2716 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0462 -2.4606 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4233 -1.8761 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1867 -1.6657 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2091 -0.0502 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 -0.5525 -3.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -2.0622 -2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 -1.9074 -3.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4358 -1.7289 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1702 -0.8673 2.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 3.1315 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0227 3.2510 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 3.2144 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9406 1.6714 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 2.6946 -1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 1.0780 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 0.0659 -2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 1.1709 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 21 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 11 1 0 8 20 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 10 34 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 37 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 40 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 43 1 0 21 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 46 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.121931 0.122262 0.516092 0 M V30 2 C 4.763727 -0.240977 0.126222 0 VAL=2 M V30 3 C 3.643982 -0.533764 -0.199004 0 VAL=2 M V30 4 C 2.259689 -0.888564 -0.570984 0 M V30 5 O 2.280899 -1.943499 -1.525590 0 M V30 6 C 1.520175 -1.343617 0.702702 0 M V30 7 C 0.033856 -1.593517 0.433899 0 M V30 8 C -0.718398 -0.379054 -0.183550 0 M V30 9 C -1.541596 -0.859861 -1.413139 0 M V30 10 C -0.796432 -1.374254 -2.647277 0 M V30 11 C -1.769469 0.196534 0.770582 0 VAL=3 M V30 12 C -2.582333 -0.650859 1.541326 0 VAL=3 M V30 13 C -3.572085 -0.172594 2.367572 0 VAL=3 M V30 14 C -3.864457 1.232292 2.481642 0 VAL=3 M V30 15 O -4.752949 1.690294 3.236524 0 VAL=1 M V30 16 C -3.052832 2.062776 1.632030 0 VAL=3 M V30 17 C -2.061565 1.570530 0.804369 0 VAL=3 M V30 18 C -1.306529 2.587097 -0.039040 0 M V30 19 C -0.381004 1.960271 -1.084828 0 M V30 20 C 0.303916 0.747049 -0.452670 0 M V30 21 C 1.557391 0.322273 -1.227295 0 M V30 22 H 6.127067 0.544499 1.523410 0 M V30 23 H 6.769534 -0.757398 0.505779 0 M V30 24 H 6.532533 0.863674 -0.173076 0 M V30 25 H 2.655755 -2.735284 -1.121042 0 M V30 26 H 1.654342 -0.590607 1.484060 0 M V30 27 H 1.981840 -2.271568 1.058257 0 M V30 28 H -0.046156 -2.460574 -0.229105 0 M V30 29 H -0.423316 -1.876150 1.385141 0 M V30 30 H -2.186662 -1.665662 -1.045082 0 M V30 31 H -2.209142 -0.050197 -1.723498 0 M V30 32 H -0.374046 -0.552491 -3.226230 0 M V30 33 H 0.004668 -2.062167 -2.379635 0 M V30 34 H -1.498674 -1.907390 -3.292578 0 M V30 35 H -2.435836 -1.728931 1.481928 0 M V30 36 H -4.170182 -0.867329 2.950295 0 M V30 37 H -3.251029 3.131529 1.645875 0 M V30 38 H -2.022737 3.251046 -0.536605 0 M V30 39 H -0.701746 3.214365 0.629522 0 M V30 40 H -0.940558 1.671418 -1.979512 0 M V30 41 H 0.371700 2.694647 -1.395639 0 M V30 42 H 0.653935 1.077972 0.537916 0 M V30 43 H 1.328264 0.065950 -2.262025 0 M V30 44 H 2.248725 1.170930 -1.253474 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 6 M V30 9 1 4 21 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 11 M V30 19 1 8 20 M V30 20 1 9 10 M V30 21 1 9 30 M V30 22 1 9 31 M V30 23 1 10 32 M V30 24 1 10 33 M V30 25 1 10 34 M V30 26 1 11 12 M V30 27 1 11 17 M V30 28 1 12 13 M V30 29 1 12 35 M V30 30 1 13 14 M V30 31 1 13 36 M V30 32 1 14 15 M V30 33 1 14 16 M V30 34 1 16 17 M V30 35 1 16 37 M V30 36 1 17 18 M V30 37 1 18 19 M V30 38 1 18 38 M V30 39 1 18 39 M V30 40 1 19 20 M V30 41 1 19 40 M V30 42 1 19 41 M V30 43 1 20 21 M V30 44 1 20 42 M V30 45 1 21 43 M V30 46 1 21 44 M V30 END BOND M V30 END CTAB M END [\V3000]

4b28a2290b043ce406e176e3e98784bef4e31be078658e5000fbf28496dd3692

[H]OC1(CCC([H])([H])[H])C([H])([H])C([H])([H])C2(C([H])([H])C([H])([H])[H])C3C([H])C([H])C(O)C([H])C3C([H])([H])C([H])([H])C2([H])C1([H])[H]

[XYZ] 44 H23 C19 O2 C 5.929 0.272 0.578 C 4.723 -0.351 0.252 C 3.608 -0.480 -0.146 C 2.274 -0.929 -0.551 O 2.595 -1.996 -1.545 C 1.510 -1.368 0.693 C 0.022 -1.388 0.754 C -0.754 -0.375 -0.130 C -1.560 -1.210 -1.360 C -0.977 -1.308 -2.869 C -1.921 0.287 0.690 C -2.769 -0.585 1.386 C -3.609 -0.165 2.460 C -3.766 1.214 2.495 O -4.762 1.626 3.160 C -2.851 2.162 1.787 C -1.953 1.658 0.826 C -1.105 2.610 0.064 C -0.360 1.928 -1.060 C 0.355 0.681 -0.522 C 1.465 0.176 -1.484 H 6.723 -0.443 0.712 H 6.206 0.944 -0.228 H 5.888 0.689 1.583 H 2.816 -1.461 -2.303 H 1.841 -0.780 1.584 H 1.858 -2.378 0.907 H -0.319 -2.314 0.389 H -0.199 -1.421 1.858 H -1.714 -2.249 -1.058 H -2.575 -0.721 -1.443 H -0.831 -0.253 -3.267 H -0.114 -1.904 -3.244 H -1.830 -1.665 -3.425 H -2.839 -1.568 0.916 H -4.487 -0.729 2.396 H -2.924 3.251 1.936 H -1.821 3.323 -0.410 H -0.481 3.191 0.754 H -1.057 1.698 -1.908 H 0.420 2.574 -1.491 H 0.812 0.968 0.406 H 1.265 -0.463 -2.325 H 2.140 0.953 -1.869[\XYZ]

[V2000] ChemNLP 3D 44 46 0 0 0 0 0 0 0 0999 V2000 5.9290 0.2724 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7227 -0.3507 0.2524 C 0 0 0 0 0 2 0 0 0 0 0 0 3.6083 -0.4798 -0.1456 C 0 0 0 0 0 2 0 0 0 0 0 0 2.2736 -0.9287 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 -1.9964 -1.5453 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 -1.3680 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 -1.3884 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7544 -0.3748 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5599 -1.2098 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 -1.3076 -2.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 0.2869 0.6898 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7688 -0.5853 1.3860 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6093 -0.1649 2.4598 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7656 1.2137 2.4949 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7619 1.6261 3.1598 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.8507 2.1618 1.7866 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9529 1.6581 0.8262 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1054 2.6102 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.9282 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3546 0.6805 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 0.1755 -1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7234 -0.4433 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2063 0.9436 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8882 0.6894 1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 -1.4613 -2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -0.7802 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 -2.3776 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3190 -2.3145 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1990 -1.4212 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7143 -2.2495 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5754 -0.7211 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8308 -0.2529 -3.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1144 -1.9036 -3.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 -1.6648 -3.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 -1.5679 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4866 -0.7285 2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9235 3.2510 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8208 3.3225 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 3.1914 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 1.6982 -1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4199 2.5740 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8122 0.9682 0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 -0.4630 -2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1404 0.9526 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 21 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 11 1 0 8 20 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 10 34 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 37 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 40 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 43 1 0 21 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 46 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.928981 0.272433 0.578375 0 M V30 2 C 4.722720 -0.350698 0.252363 0 VAL=2 M V30 3 C 3.608293 -0.479846 -0.145558 0 VAL=2 M V30 4 C 2.273599 -0.928729 -0.550971 0 M V30 5 O 2.594878 -1.996429 -1.545337 0 M V30 6 C 1.510353 -1.368017 0.693313 0 M V30 7 C 0.021524 -1.388371 0.754032 0 M V30 8 C -0.754448 -0.374799 -0.130416 0 M V30 9 C -1.559921 -1.209751 -1.359613 0 M V30 10 C -0.976875 -1.307560 -2.869481 0 M V30 11 C -1.921010 0.286888 0.689813 0 VAL=3 M V30 12 C -2.768789 -0.585310 1.386040 0 VAL=3 M V30 13 C -3.609262 -0.164939 2.459765 0 VAL=3 M V30 14 C -3.765646 1.213666 2.494850 0 VAL=3 M V30 15 O -4.761885 1.626112 3.159801 0 VAL=1 M V30 16 C -2.850674 2.161774 1.786573 0 VAL=3 M V30 17 C -1.952902 1.658120 0.826223 0 VAL=3 M V30 18 C -1.105369 2.610204 0.064217 0 M V30 19 C -0.360078 1.928196 -1.059534 0 M V30 20 C 0.354637 0.680507 -0.521535 0 M V30 21 C 1.464621 0.175526 -1.483868 0 M V30 22 H 6.723359 -0.443297 0.712284 0 M V30 23 H 6.206288 0.943613 -0.227782 0 M V30 24 H 5.888155 0.689369 1.582829 0 M V30 25 H 2.815621 -1.461265 -2.303278 0 M V30 26 H 1.841388 -0.780210 1.584095 0 M V30 27 H 1.857719 -2.377555 0.906933 0 M V30 28 H -0.319048 -2.314453 0.388908 0 M V30 29 H -0.198989 -1.421224 1.857773 0 M V30 30 H -1.714336 -2.249451 -1.058456 0 M V30 31 H -2.575393 -0.721136 -1.442645 0 M V30 32 H -0.830780 -0.252898 -3.267214 0 M V30 33 H -0.114442 -1.903627 -3.243763 0 M V30 34 H -1.829744 -1.664811 -3.424508 0 M V30 35 H -2.838796 -1.567921 0.915647 0 M V30 36 H -4.486567 -0.728506 2.396367 0 M V30 37 H -2.923501 3.250974 1.936258 0 M V30 38 H -1.820789 3.322511 -0.409894 0 M V30 39 H -0.481126 3.191362 0.753929 0 M V30 40 H -1.057051 1.698202 -1.908146 0 M V30 41 H 0.419930 2.574035 -1.491183 0 M V30 42 H 0.812186 0.968214 0.406083 0 M V30 43 H 1.265259 -0.463004 -2.325447 0 M V30 44 H 2.140387 0.952604 -1.868511 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 6 M V30 9 1 4 21 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 11 M V30 19 1 8 20 M V30 20 1 9 10 M V30 21 1 9 30 M V30 22 1 9 31 M V30 23 1 10 32 M V30 24 1 10 33 M V30 25 1 10 34 M V30 26 1 11 12 M V30 27 1 11 17 M V30 28 1 12 13 M V30 29 1 12 35 M V30 30 1 13 14 M V30 31 1 13 36 M V30 32 1 14 15 M V30 33 1 14 16 M V30 34 1 16 17 M V30 35 1 16 37 M V30 36 1 17 18 M V30 37 1 18 19 M V30 38 1 18 38 M V30 39 1 18 39 M V30 40 1 19 20 M V30 41 1 19 40 M V30 42 1 19 41 M V30 43 1 20 21 M V30 44 1 20 42 M V30 45 1 21 43 M V30 46 1 21 44 M V30 END BOND M V30 END CTAB M END [\V3000]

e2cf60acdb984066c30cd8f35219d3d482d89bdfca21846a6dd63a2ba247963b

[H].[H]OC1(CCC([H])([H])[H])C([H])([H])C2C([H])([H])C([H])([H])C3C([H])C(O)C([H])C([H])C3C2(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H]

[XYZ] 44 H23 C19 O2 C 6.060 0.575 -0.672 C 5.032 -0.454 -0.347 C 3.935 -0.902 -0.043 C 2.452 -1.119 -0.187 O 2.300 -1.924 -1.312 C 1.481 -1.687 0.922 C -0.090 -1.721 0.522 C -0.808 -0.401 -0.093 C -1.378 -0.762 -1.543 C -0.499 -1.288 -2.669 C -1.943 0.324 0.699 C -2.805 -0.543 1.380 C -3.838 -0.131 2.300 C -4.045 1.215 2.456 O -4.998 1.827 3.000 C -3.229 2.077 1.561 C -2.263 1.630 0.737 C -1.444 2.656 -0.058 C -0.114 1.941 -0.709 C 0.383 0.684 -0.041 C 1.913 0.336 -0.526 H 6.055 0.823 -1.744 H 5.832 1.469 -0.107 H 7.120 0.316 -0.376 H 2.308 -2.862 -1.053 H 1.652 -1.190 1.866 H 1.684 -2.756 1.043 H -0.225 -2.501 -0.270 H -0.557 -2.144 1.377 H -2.216 -1.368 -1.373 H -1.846 0.139 -1.909 H 0.300 -0.564 -2.893 H -0.014 -2.182 -2.451 H -1.194 -1.444 -3.580 H -2.495 -1.578 1.422 H -4.334 -0.819 2.954 H -3.428 3.144 1.676 H -1.982 3.213 -0.852 H -1.103 3.403 0.727 H -0.497 1.700 -1.756 H 0.716 2.651 -0.866 H 0.426 0.910 1.135 H 1.992 0.360 -1.605 H 2.562 0.960 0.021[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 6.0599 0.5747 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0325 -0.4544 -0.3465 C 0 0 0 0 0 2 0 0 0 0 0 0 3.9348 -0.9017 -0.0425 C 0 0 0 0 0 2 0 0 0 0 0 0 2.4520 -1.1187 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 -1.9237 -1.3121 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 -1.6868 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 -1.7212 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 -0.4013 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 -0.7624 -1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 -1.2881 -2.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 0.3240 0.6988 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8049 -0.5433 1.3799 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8383 -0.1309 2.3001 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0447 1.2150 2.4562 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9978 1.8267 2.9997 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.2290 2.0772 1.5611 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2626 1.6295 0.7373 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4444 2.6556 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1144 1.9409 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 0.6840 -0.0408 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9135 0.3364 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0550 0.8230 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8324 1.4688 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 0.3159 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3077 -2.8617 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 -1.1900 1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 -2.7563 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2252 -2.5009 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5565 -2.1443 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2159 -1.3677 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 0.1387 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2997 -0.5636 -2.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 -2.1819 -2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1935 -1.4436 -3.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 -1.5783 1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3336 -0.8185 2.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4277 3.1438 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9815 3.2133 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1026 3.4031 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 1.7001 -1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 2.6513 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4258 0.9096 1.1346 H 0 0 0 0 0 15 0 0 0 0 0 0 1.9917 0.3604 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5618 0.9597 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 21 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 11 1 0 8 20 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 10 34 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 37 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 40 1 0 19 41 1 0 20 21 1 0 21 43 1 0 21 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.059916 0.574708 -0.671529 0 M V30 2 C 5.032488 -0.454423 -0.346532 0 VAL=2 M V30 3 C 3.934786 -0.901702 -0.042516 0 VAL=2 M V30 4 C 2.452006 -1.118746 -0.186789 0 M V30 5 O 2.299730 -1.923696 -1.312072 0 M V30 6 C 1.480919 -1.686770 0.922049 0 M V30 7 C -0.089562 -1.721183 0.522092 0 M V30 8 C -0.808183 -0.401327 -0.092714 0 M V30 9 C -1.377694 -0.762399 -1.543400 0 M V30 10 C -0.498561 -1.288145 -2.669463 0 M V30 11 C -1.942999 0.323974 0.698765 0 VAL=3 M V30 12 C -2.804855 -0.543289 1.379905 0 VAL=3 M V30 13 C -3.838279 -0.130877 2.300127 0 VAL=3 M V30 14 C -4.044725 1.214958 2.456173 0 VAL=3 M V30 15 O -4.997794 1.826673 2.999735 0 VAL=1 M V30 16 C -3.228982 2.077185 1.561125 0 VAL=3 M V30 17 C -2.262582 1.629545 0.737346 0 VAL=3 M V30 18 C -1.444441 2.655597 -0.058180 0 M V30 19 C -0.114387 1.940905 -0.709017 0 M V30 20 C 0.382874 0.683970 -0.040754 0 VAL=3 M V30 21 C 1.913458 0.336379 -0.526437 0 M V30 22 H 6.055008 0.823042 -1.743799 0 M V30 23 H 5.832418 1.468847 -0.107200 0 M V30 24 H 7.120000 0.315902 -0.375568 0 M V30 25 H 2.307735 -2.861693 -1.053468 0 M V30 26 H 1.651996 -1.190049 1.866299 0 M V30 27 H 1.684481 -2.756289 1.043275 0 M V30 28 H -0.225220 -2.500877 -0.270197 0 M V30 29 H -0.556548 -2.144299 1.376826 0 M V30 30 H -2.215933 -1.367656 -1.372843 0 M V30 31 H -1.846458 0.138689 -1.909172 0 M V30 32 H 0.299685 -0.563625 -2.893445 0 M V30 33 H -0.014191 -2.181871 -2.450874 0 M V30 34 H -1.193527 -1.443640 -3.579864 0 M V30 35 H -2.495157 -1.578251 1.422106 0 M V30 36 H -4.333626 -0.818548 2.953746 0 M V30 37 H -3.427712 3.143808 1.675728 0 M V30 38 H -1.981518 3.213259 -0.851705 0 M V30 39 H -1.102648 3.403148 0.727470 0 M V30 40 H -0.496993 1.700051 -1.755510 0 M V30 41 H 0.716458 2.651279 -0.865776 0 M V30 42 H 0.425763 0.909632 1.134648 0 VAL=-1 M V30 43 H 1.991737 0.360406 -1.605425 0 M V30 44 H 2.561814 0.959734 0.020608 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 6 M V30 9 1 4 21 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 11 M V30 19 1 8 20 M V30 20 1 9 10 M V30 21 1 9 30 M V30 22 1 9 31 M V30 23 1 10 32 M V30 24 1 10 33 M V30 25 1 10 34 M V30 26 1 11 12 M V30 27 1 11 17 M V30 28 1 12 13 M V30 29 1 12 35 M V30 30 1 13 14 M V30 31 1 13 36 M V30 32 1 14 15 M V30 33 1 14 16 M V30 34 1 16 17 M V30 35 1 16 37 M V30 36 1 17 18 M V30 37 1 18 19 M V30 38 1 18 38 M V30 39 1 18 39 M V30 40 1 19 20 M V30 41 1 19 40 M V30 42 1 19 41 M V30 43 1 20 21 M V30 44 1 21 43 M V30 45 1 21 44 M V30 END BOND M V30 END CTAB M END [\V3000]

7b4c219d57a08f883e1ff58a102befe31882167ca22ba14aea7c72f525ea0f5c

[H]OC1(CCC([H])([H])[H])C([H])([H])C([H])([H])C2(C([H])([H])C([H])([H])[H])C3C([H])C([H])C(O)C([H])C3C([H])([H])C([H])([H])C2([H])C1([H])[H]

[XYZ] 44 H23 C19 O2 C 6.093 0.483 0.152 C 4.731 0.032 0.010 C 3.682 -0.532 -0.154 C 2.332 -0.978 -0.562 O 2.388 -2.097 -1.531 C 1.492 -1.512 0.605 C 0.011 -1.506 0.392 C -0.714 -0.314 -0.191 C -1.423 -0.727 -1.558 C -1.079 -2.010 -2.326 C -1.823 0.236 0.660 C -2.958 -0.579 1.126 C -3.838 -0.203 2.138 C -3.886 1.183 2.520 O -4.844 1.766 3.139 C -2.981 2.073 1.829 C -2.052 1.606 0.928 C -0.997 2.565 0.435 C -0.126 2.064 -0.697 C 0.423 0.751 -0.352 C 1.546 0.243 -1.248 H 6.493 0.672 -0.829 H 6.171 1.438 0.693 H 6.655 -0.273 0.731 H 3.336 -2.231 -1.683 H 1.617 -0.890 1.451 H 1.844 -2.417 0.813 H -0.189 -2.437 -0.090 H -0.329 -1.640 1.444 H -2.532 -0.557 -1.477 H -1.206 0.031 -2.343 H 0.054 -1.955 -2.346 H -1.401 -2.978 -1.933 H -1.405 -1.910 -3.320 H -2.828 -1.703 1.042 H -4.394 -0.974 2.569 H -3.119 3.125 1.900 H -1.543 3.439 0.057 H -0.390 2.841 1.312 H -0.694 1.989 -1.597 H 0.746 2.684 -0.876 H 0.941 0.960 0.616 H 1.151 -0.120 -2.206 H 2.309 0.970 -1.485[\XYZ]

[V2000] ChemNLP 3D 44 46 0 0 0 0 0 0 0 0999 V2000 6.0931 0.4835 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 0.0318 0.0096 C 0 0 0 0 0 2 0 0 0 0 0 0 3.6823 -0.5319 -0.1541 C 0 0 0 0 0 2 0 0 0 0 0 0 2.3324 -0.9784 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3875 -2.0969 -1.5307 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4922 -1.5116 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -1.5062 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 -0.3139 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4229 -0.7266 -1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 -2.0102 -2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 0.2364 0.6602 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9578 -0.5789 1.1264 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8376 -0.2031 2.1384 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8858 1.1833 2.5198 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8444 1.7664 3.1386 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.9814 2.0728 1.8294 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0520 1.6060 0.9278 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9970 2.5646 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 2.0636 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4231 0.7512 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 0.2426 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4931 0.6724 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1710 1.4384 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 -0.2735 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 -2.2313 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6166 -0.8900 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 -2.4173 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1891 -2.4366 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3294 -1.6402 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5323 -0.5571 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 0.0309 -2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 -1.9554 -2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 -2.9782 -1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4053 -1.9099 -3.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8276 -1.7029 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3941 -0.9738 2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1191 3.1252 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5429 3.4395 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 2.8413 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6935 1.9894 -1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7457 2.6841 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9411 0.9599 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 -0.1204 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.9698 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 21 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 11 1 0 8 20 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 10 34 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 37 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 40 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 43 1 0 21 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 46 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.093121 0.483492 0.151814 0 M V30 2 C 4.731345 0.031836 0.009555 0 VAL=2 M V30 3 C 3.682314 -0.531887 -0.154095 0 VAL=2 M V30 4 C 2.332399 -0.978410 -0.562047 0 M V30 5 O 2.387518 -2.096905 -1.530740 0 M V30 6 C 1.492238 -1.511624 0.604611 0 M V30 7 C 0.011370 -1.506219 0.392007 0 M V30 8 C -0.714124 -0.313946 -0.190804 0 M V30 9 C -1.422885 -0.726571 -1.557686 0 M V30 10 C -1.079030 -2.010152 -2.326440 0 M V30 11 C -1.822760 0.236425 0.660226 0 VAL=3 M V30 12 C -2.957829 -0.578939 1.126355 0 VAL=3 M V30 13 C -3.837582 -0.203130 2.138363 0 VAL=3 M V30 14 C -3.885827 1.183334 2.519844 0 VAL=3 M V30 15 O -4.844369 1.766356 3.138616 0 VAL=1 M V30 16 C -2.981352 2.072843 1.829414 0 VAL=3 M V30 17 C -2.051998 1.605981 0.927814 0 VAL=3 M V30 18 C -0.996961 2.564645 0.434996 0 M V30 19 C -0.126208 2.063622 -0.696534 0 M V30 20 C 0.423106 0.751190 -0.351874 0 M V30 21 C 1.546101 0.242614 -1.247796 0 M V30 22 H 6.493114 0.672417 -0.829331 0 M V30 23 H 6.170960 1.438384 0.693457 0 M V30 24 H 6.654953 -0.273476 0.730566 0 M V30 25 H 3.335987 -2.231326 -1.682795 0 M V30 26 H 1.616587 -0.889963 1.451378 0 M V30 27 H 1.843883 -2.417287 0.813432 0 M V30 28 H -0.189071 -2.436562 -0.089959 0 M V30 29 H -0.329390 -1.640169 1.443598 0 M V30 30 H -2.532287 -0.557143 -1.476763 0 M V30 31 H -1.205560 0.030932 -2.343172 0 M V30 32 H 0.054064 -1.955423 -2.346119 0 M V30 33 H -1.400504 -2.978180 -1.932700 0 M V30 34 H -1.405329 -1.909920 -3.319806 0 M V30 35 H -2.827550 -1.702871 1.041644 0 M V30 36 H -4.394095 -0.973791 2.569102 0 M V30 37 H -3.119131 3.125158 1.899614 0 M V30 38 H -1.542929 3.439481 0.057334 0 M V30 39 H -0.389605 2.841279 1.311821 0 M V30 40 H -0.693530 1.989378 -1.596605 0 M V30 41 H 0.745683 2.684115 -0.875924 0 M V30 42 H 0.941101 0.959885 0.616384 0 M V30 43 H 1.150736 -0.120363 -2.206236 0 M V30 44 H 2.309049 0.969817 -1.484731 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 6 M V30 9 1 4 21 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 11 M V30 19 1 8 20 M V30 20 1 9 10 M V30 21 1 9 30 M V30 22 1 9 31 M V30 23 1 10 32 M V30 24 1 10 33 M V30 25 1 10 34 M V30 26 1 11 12 M V30 27 1 11 17 M V30 28 1 12 13 M V30 29 1 12 35 M V30 30 1 13 14 M V30 31 1 13 36 M V30 32 1 14 15 M V30 33 1 14 16 M V30 34 1 16 17 M V30 35 1 16 37 M V30 36 1 17 18 M V30 37 1 18 19 M V30 38 1 18 38 M V30 39 1 18 39 M V30 40 1 19 20 M V30 41 1 19 40 M V30 42 1 19 41 M V30 43 1 20 21 M V30 44 1 20 42 M V30 45 1 21 43 M V30 46 1 21 44 M V30 END BOND M V30 END CTAB M END [\V3000]

b71467ca33e8a313760d324070dbd2d6fbf5960a754b042a8f109c63194e7f2c

[H].[H].[H]CCCC1(O[H])C([H])([H])C([H])([H])C2(C([H])([H])C([H])([H])[H])C3C([H])C([H])C(O)C([H])C3C([H])([H])C([H])([H])C2([H])C1([H])[H]

[XYZ] 44 H23 C19 O2 C 6.139 0.348 0.227 C 4.742 -0.167 0.062 C 3.653 -0.613 -0.198 C 2.260 -0.992 -0.542 O 2.202 -2.071 -1.457 C 1.515 -1.460 0.714 C -0.029 -1.609 0.529 C -0.711 -0.358 -0.132 C -1.532 -0.709 -1.412 C -0.761 -1.327 -2.564 C -1.775 0.247 0.803 C -2.635 -0.622 1.503 C -3.714 -0.194 2.231 C -3.941 1.198 2.429 O -4.858 1.617 3.138 C -3.030 2.043 1.704 C -1.998 1.623 0.848 C -1.218 2.597 -0.035 C -0.226 1.965 -1.022 C 0.396 0.717 -0.343 C 1.636 0.257 -1.176 H 6.306 0.530 1.321 H 6.969 -0.389 -0.193 H 6.174 1.290 -0.518 H 2.615 -2.852 -1.019 H 1.642 -0.777 1.590 H 1.932 -2.448 1.034 H -0.282 -2.553 -0.020 H -0.351 -1.779 1.565 H -2.374 -1.318 -1.045 H -1.983 0.276 -1.713 H -0.159 -0.579 -3.087 H -0.145 -2.127 -2.197 H -1.522 -1.694 -3.292 H -2.459 -1.666 1.387 H -4.230 -0.960 2.795 H -3.303 3.085 1.712 H -1.984 3.144 -0.559 H -0.733 3.380 0.662 H -0.736 1.734 -1.955 H 0.588 2.645 -1.398 H 0.690 1.106 0.677 H 1.379 0.075 -2.221 H 2.388 1.097 -1.258[\XYZ]

[V2000] ChemNLP 3D 44 44 0 0 0 0 0 0 0 0999 V2000 6.1394 0.3477 0.2266 C 0 0 0 0 0 2 0 0 0 0 0 0 4.7425 -0.1668 0.0617 C 0 0 0 0 0 2 0 0 0 0 0 0 3.6531 -0.6128 -0.1981 C 0 0 0 0 0 2 0 0 0 0 0 0 2.2602 -0.9923 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 -2.0708 -1.4573 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5145 -1.4604 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 -1.6094 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 -0.3582 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 -0.7088 -1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7613 -1.3271 -2.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7754 0.2473 0.8032 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6347 -0.6217 1.5026 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7137 -0.1940 2.2306 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9410 1.1977 2.4292 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8577 1.6171 3.1379 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0296 2.0429 1.7042 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9978 1.6231 0.8481 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2184 2.5973 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2255 1.9647 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 0.7165 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 0.2567 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3061 0.5299 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9694 -0.3893 -0.1927 H 0 0 0 0 0 15 0 0 0 0 0 0 6.1745 1.2899 -0.5181 H 0 0 0 0 0 15 0 0 0 0 0 0 2.6148 -2.8516 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -0.7767 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 -2.4483 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -2.5532 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3512 -1.7795 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 -1.3179 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 0.2764 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 -0.5791 -3.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 -2.1273 -2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5222 -1.6940 -3.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 -1.6655 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2304 -0.9604 2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 3.0854 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 3.1444 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7332 3.3797 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7359 1.7341 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 2.6447 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 1.1064 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3789 0.0749 -2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3879 1.0971 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 21 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 11 1 0 8 20 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 10 34 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 37 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 40 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 43 1 0 21 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 44 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.139367 0.347745 0.226641 0 VAL=2 M V30 2 C 4.742484 -0.166792 0.061668 0 VAL=2 M V30 3 C 3.653143 -0.612755 -0.198066 0 VAL=2 M V30 4 C 2.260212 -0.992334 -0.541535 0 M V30 5 O 2.201702 -2.070811 -1.457321 0 M V30 6 C 1.514534 -1.460376 0.713797 0 M V30 7 C -0.028513 -1.609401 0.529409 0 M V30 8 C -0.710992 -0.358231 -0.132379 0 M V30 9 C -1.532002 -0.708809 -1.412399 0 M V30 10 C -0.761346 -1.327148 -2.563593 0 M V30 11 C -1.775361 0.247250 0.803202 0 VAL=3 M V30 12 C -2.634679 -0.621709 1.502645 0 VAL=3 M V30 13 C -3.713696 -0.193988 2.230564 0 VAL=3 M V30 14 C -3.940997 1.197659 2.429181 0 VAL=3 M V30 15 O -4.857732 1.617062 3.137923 0 VAL=1 M V30 16 C -3.029553 2.042900 1.704238 0 VAL=3 M V30 17 C -1.997802 1.623054 0.848075 0 VAL=3 M V30 18 C -1.218445 2.597314 -0.034951 0 M V30 19 C -0.225519 1.964688 -1.021856 0 M V30 20 C 0.396490 0.716510 -0.343008 0 M V30 21 C 1.636029 0.256684 -1.176008 0 M V30 22 H 6.306059 0.529863 1.320582 0 M V30 23 H 6.969388 -0.389326 -0.192735 0 VAL=-1 M V30 24 H 6.174474 1.289889 -0.518110 0 VAL=-1 M V30 25 H 2.614806 -2.851648 -1.019455 0 M V30 26 H 1.641810 -0.776701 1.589792 0 M V30 27 H 1.931989 -2.448255 1.033775 0 M V30 28 H -0.281586 -2.553243 -0.019997 0 M V30 29 H -0.351207 -1.779460 1.564988 0 M V30 30 H -2.373530 -1.317929 -1.044597 0 M V30 31 H -1.982880 0.276358 -1.712942 0 M V30 32 H -0.159316 -0.579143 -3.087112 0 M V30 33 H -0.145450 -2.127289 -2.196514 0 M V30 34 H -1.522187 -1.694007 -3.291983 0 M V30 35 H -2.458984 -1.665543 1.386674 0 M V30 36 H -4.230355 -0.960423 2.794990 0 M V30 37 H -3.303360 3.085410 1.712256 0 M V30 38 H -1.983691 3.144381 -0.558996 0 M V30 39 H -0.733167 3.379743 0.662180 0 M V30 40 H -0.735928 1.734063 -1.955299 0 M V30 41 H 0.588401 2.644687 -1.398169 0 M V30 42 H 0.690000 1.106373 0.676984 0 M V30 43 H 1.378862 0.074881 -2.220695 0 M V30 44 H 2.387942 1.097097 -1.257551 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 2 3 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 4 21 M V30 8 1 5 25 M V30 9 1 6 7 M V30 10 1 6 26 M V30 11 1 6 27 M V30 12 1 7 8 M V30 13 1 7 28 M V30 14 1 7 29 M V30 15 1 8 9 M V30 16 1 8 11 M V30 17 1 8 20 M V30 18 1 9 10 M V30 19 1 9 30 M V30 20 1 9 31 M V30 21 1 10 32 M V30 22 1 10 33 M V30 23 1 10 34 M V30 24 1 11 12 M V30 25 1 11 17 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 36 M V30 30 1 14 15 M V30 31 1 14 16 M V30 32 1 16 17 M V30 33 1 16 37 M V30 34 1 17 18 M V30 35 1 18 19 M V30 36 1 18 38 M V30 37 1 18 39 M V30 38 1 19 20 M V30 39 1 19 40 M V30 40 1 19 41 M V30 41 1 20 21 M V30 42 1 20 42 M V30 43 1 21 43 M V30 44 1 21 44 M V30 END BOND M V30 END CTAB M END [\V3000]

a1c1d7ccbd55778ad6ebc7f43bb4a33b682e0b8633291f4f32f76f6fef5ec1b9

[H].[H].[H].[H]OC1(CCC)C([H])([H])C([H])([H])C2(C([H])([H])C([H])([H])[H])C3C([H])C([H])C(O)C([H])C3C([H])([H])C([H])([H])C2([H])C1([H])[H]

[XYZ] 44 H23 C19 O2 C 6.015 0.371 0.682 C 4.727 -0.202 0.292 C 3.603 -0.486 -0.060 C 2.231 -0.929 -0.455 O 2.380 -2.007 -1.464 C 1.339 -1.406 0.725 C -0.108 -1.695 0.190 C -0.814 -0.443 -0.325 C -1.602 -0.773 -1.633 C -0.811 -1.409 -2.770 C -1.817 0.157 0.646 C -2.598 -0.660 1.502 C -3.483 -0.145 2.456 C -3.641 1.252 2.623 O -4.371 1.801 3.492 C -2.967 2.009 1.640 C -2.042 1.521 0.719 C -1.383 2.557 -0.197 C -0.405 1.900 -1.160 C 0.255 0.730 -0.509 C 1.548 0.302 -1.153 H 6.050 -0.012 2.070 H 7.088 -0.205 -0.069 H 5.980 1.865 0.536 H 2.626 -2.834 -1.021 H 1.340 -0.683 1.511 H 1.754 -2.312 1.160 H -0.006 -2.513 -0.613 H -0.721 -2.167 1.017 H -2.443 -1.391 -1.284 H -2.077 0.216 -1.956 H -0.203 -0.628 -3.310 H -0.144 -2.227 -2.494 H -1.529 -1.840 -3.534 H -2.470 -1.746 1.484 H -4.044 -0.817 3.109 H -3.150 3.107 1.680 H -2.191 3.087 -0.787 H -0.891 3.344 0.382 H -0.967 1.499 -2.010 H 0.374 2.635 -1.519 H 0.494 1.136 0.512 H 1.392 0.105 -2.194 H 2.251 1.140 -0.987[\XYZ]

[V2000] ChemNLP 3D 44 43 0 0 0 0 0 0 0 0999 V2000 6.0153 0.3710 0.6822 C 0 0 0 0 0 1 0 0 0 0 0 0 4.7268 -0.2017 0.2924 C 0 0 0 0 0 2 0 0 0 0 0 0 3.6027 -0.4863 -0.0598 C 0 0 0 0 0 2 0 0 0 0 0 0 2.2312 -0.9290 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 -2.0075 -1.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3391 -1.4058 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 -1.6952 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8139 -0.4427 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 -0.7733 -1.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8113 -1.4089 -2.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 0.1572 0.6456 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5979 -0.6601 1.5015 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4825 -0.1450 2.4559 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6413 1.2516 2.6234 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3706 1.8012 3.4918 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.9670 2.0089 1.6403 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0423 1.5211 0.7186 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3828 2.5567 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4049 1.8999 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2553 0.7303 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5477 0.3024 -1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0505 -0.0119 2.0704 H 0 0 0 0 0 15 0 0 0 0 0 0 7.0875 -0.2046 -0.0689 H 0 0 0 0 0 15 0 0 0 0 0 0 5.9803 1.8655 0.5360 H 0 0 0 0 0 15 0 0 0 0 0 0 2.6258 -2.8343 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -0.6831 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7539 -2.3124 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0063 -2.5132 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 -2.1668 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4427 -1.3907 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0774 0.2159 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 -0.6277 -3.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1441 -2.2270 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 -1.8401 -3.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4698 -1.7461 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0444 -0.8171 3.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1502 3.1070 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1908 3.0868 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8907 3.3444 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9672 1.4990 -2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 2.6352 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 1.1363 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3916 0.1053 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2509 1.1404 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 21 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 11 1 0 8 20 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 10 34 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 37 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 40 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 43 1 0 21 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 43 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.015296 0.371000 0.682211 0 VAL=1 M V30 2 C 4.726837 -0.201719 0.292372 0 VAL=2 M V30 3 C 3.602749 -0.486332 -0.059775 0 VAL=2 M V30 4 C 2.231184 -0.928997 -0.455147 0 M V30 5 O 2.380160 -2.007458 -1.463742 0 M V30 6 C 1.339123 -1.405753 0.724824 0 M V30 7 C -0.108028 -1.695194 0.189826 0 M V30 8 C -0.813866 -0.442683 -0.324697 0 M V30 9 C -1.602050 -0.773320 -1.633267 0 M V30 10 C -0.811340 -1.408946 -2.770469 0 M V30 11 C -1.817013 0.157247 0.645627 0 VAL=3 M V30 12 C -2.597950 -0.660064 1.501502 0 VAL=3 M V30 13 C -3.482518 -0.145012 2.455860 0 VAL=3 M V30 14 C -3.641350 1.251571 2.623370 0 VAL=3 M V30 15 O -4.370645 1.801239 3.491837 0 VAL=1 M V30 16 C -2.967003 2.008935 1.640329 0 VAL=3 M V30 17 C -2.042287 1.521066 0.718628 0 VAL=3 M V30 18 C -1.382793 2.556714 -0.197114 0 M V30 19 C -0.404860 1.899915 -1.160005 0 M V30 20 C 0.255280 0.730261 -0.509059 0 M V30 21 C 1.547663 0.302352 -1.153275 0 M V30 22 H 6.050477 -0.011875 2.070409 0 VAL=-1 M V30 23 H 7.087545 -0.204568 -0.068888 0 VAL=-1 M V30 24 H 5.980289 1.865478 0.536022 0 VAL=-1 M V30 25 H 2.625763 -2.834256 -1.020970 0 M V30 26 H 1.339930 -0.683073 1.511058 0 M V30 27 H 1.753875 -2.312445 1.160301 0 M V30 28 H -0.006331 -2.513230 -0.613413 0 M V30 29 H -0.720939 -2.166840 1.017061 0 M V30 30 H -2.442680 -1.390675 -1.283746 0 M V30 31 H -2.077414 0.215860 -1.956315 0 M V30 32 H -0.203483 -0.627685 -3.310490 0 M V30 33 H -0.144137 -2.226970 -2.493583 0 M V30 34 H -1.528607 -1.840138 -3.533914 0 M V30 35 H -2.469781 -1.746139 1.484251 0 M V30 36 H -4.044381 -0.817115 3.109074 0 M V30 37 H -3.150164 3.107043 1.680188 0 M V30 38 H -2.190818 3.086806 -0.786772 0 M V30 39 H -0.890662 3.344418 0.382113 0 M V30 40 H -0.967178 1.498967 -2.010119 0 M V30 41 H 0.374009 2.635235 -1.519229 0 M V30 42 H 0.494166 1.136318 0.511790 0 M V30 43 H 1.391596 0.105263 -2.194064 0 M V30 44 H 2.250901 1.140425 -0.986735 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 4 5 M V30 5 1 4 6 M V30 6 1 4 21 M V30 7 1 5 25 M V30 8 1 6 7 M V30 9 1 6 26 M V30 10 1 6 27 M V30 11 1 7 8 M V30 12 1 7 28 M V30 13 1 7 29 M V30 14 1 8 9 M V30 15 1 8 11 M V30 16 1 8 20 M V30 17 1 9 10 M V30 18 1 9 30 M V30 19 1 9 31 M V30 20 1 10 32 M V30 21 1 10 33 M V30 22 1 10 34 M V30 23 1 11 12 M V30 24 1 11 17 M V30 25 1 12 13 M V30 26 1 12 35 M V30 27 1 13 14 M V30 28 1 13 36 M V30 29 1 14 15 M V30 30 1 14 16 M V30 31 1 16 17 M V30 32 1 16 37 M V30 33 1 17 18 M V30 34 1 18 19 M V30 35 1 18 38 M V30 36 1 18 39 M V30 37 1 19 20 M V30 38 1 19 40 M V30 39 1 19 41 M V30 40 1 20 21 M V30 41 1 20 42 M V30 42 1 21 43 M V30 43 1 21 44 M V30 END BOND M V30 END CTAB M END [\V3000]

713b08f7a56155ea85f590692ddac6939e70044d809a0c087d477a729be26798

[H]OC1(CCC([H])([H])[H])C([H])([H])C([H])([H])C2(C([H])([H])C([H])([H])[H])C3C([H])C([H])C(O)C([H])C3C([H])([H])C([H])([H])C2([H])C1([H])[H]

[XYZ] 44 H23 C19 O2 C 6.261 -0.255 0.412 C 4.880 -0.411 0.007 C 3.715 -0.612 -0.276 C 2.305 -0.859 -0.642 O 2.183 -1.789 -1.757 C 1.708 -1.339 0.640 C 0.121 -1.485 0.569 C -0.645 -0.313 -0.116 C -1.473 -0.965 -1.319 C -0.564 -1.390 -2.492 C -1.770 0.223 0.835 C -2.482 -0.603 1.742 C -3.513 -0.148 2.514 C -4.059 1.208 2.424 O -5.090 1.674 3.054 C -3.233 2.051 1.613 C -2.240 1.557 0.765 C -1.452 2.617 -0.088 C -0.447 2.035 -1.019 C 0.340 0.844 -0.414 C 1.586 0.446 -1.168 H 6.281 0.276 1.374 H 6.708 -1.220 0.681 H 6.917 0.327 -0.277 H 2.271 -2.690 -1.231 H 1.952 -0.572 1.422 H 2.114 -2.297 0.917 H -0.100 -2.478 0.090 H -0.196 -1.448 1.659 H -2.110 -1.708 -0.809 H -2.273 -0.226 -1.679 H -0.322 -0.489 -3.032 H 0.360 -1.958 -2.212 H -1.059 -2.038 -3.230 H -2.279 -1.653 1.700 H -4.000 -0.912 3.159 H -3.519 3.078 1.479 H -2.143 3.254 -0.620 H -0.923 3.340 0.594 H -1.015 1.710 -1.897 H 0.194 2.822 -1.353 H 0.641 1.194 0.567 H 1.451 0.287 -2.284 H 2.270 1.325 -0.972[\XYZ]

[V2000] ChemNLP 3D 44 46 0 0 0 0 0 0 0 0999 V2000 6.2606 -0.2553 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8804 -0.4114 0.0075 C 0 0 0 0 0 2 0 0 0 0 0 0 3.7149 -0.6120 -0.2756 C 0 0 0 0 0 2 0 0 0 0 0 0 2.3052 -0.8592 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1834 -1.7890 -1.7573 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7083 -1.3394 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1212 -1.4851 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 -0.3130 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4726 -0.9652 -1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 -1.3899 -2.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7698 0.2229 0.8345 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4816 -0.6029 1.7418 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5132 -0.1479 2.5138 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0592 1.2076 2.4245 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0899 1.6738 3.0539 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.2333 2.0515 1.6127 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2396 1.5575 0.7652 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4515 2.6174 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4466 2.0351 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 0.8438 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5855 0.4455 -1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2809 0.2761 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7082 -1.2201 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9172 0.3266 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2707 -2.6901 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 -0.5718 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 -2.2970 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1004 -2.4780 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 -1.4485 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 -1.7076 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 -0.2261 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3217 -0.4886 -3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -1.9581 -2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 -2.0384 -3.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 -1.6530 1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9999 -0.9121 3.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5193 3.0777 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 3.2537 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9228 3.3401 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 1.7100 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1936 2.8220 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 1.1942 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 0.2866 -2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2698 1.3252 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 21 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 11 1 0 8 20 1 0 9 10 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 10 34 1 0 11 12 1 0 11 17 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 37 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 40 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 43 1 0 21 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 46 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.260553 -0.255338 0.412442 0 M V30 2 C 4.880448 -0.411367 0.007492 0 VAL=2 M V30 3 C 3.714919 -0.612008 -0.275609 0 VAL=2 M V30 4 C 2.305192 -0.859174 -0.641835 0 M V30 5 O 2.183449 -1.789030 -1.757305 0 M V30 6 C 1.708280 -1.339358 0.640180 0 M V30 7 C 0.121239 -1.485149 0.569230 0 M V30 8 C -0.644925 -0.312965 -0.116021 0 M V30 9 C -1.472611 -0.965162 -1.319498 0 M V30 10 C -0.564135 -1.389859 -2.492061 0 M V30 11 C -1.769839 0.222898 0.834548 0 VAL=3 M V30 12 C -2.481568 -0.602854 1.741769 0 VAL=3 M V30 13 C -3.513160 -0.147920 2.513820 0 VAL=3 M V30 14 C -4.059181 1.207640 2.424478 0 VAL=3 M V30 15 O -5.089894 1.673794 3.053888 0 VAL=1 M V30 16 C -3.233325 2.051471 1.612723 0 VAL=3 M V30 17 C -2.239605 1.557472 0.765223 0 VAL=3 M V30 18 C -1.451515 2.617446 -0.088066 0 M V30 19 C -0.446602 2.035095 -1.018698 0 M V30 20 C 0.340250 0.843753 -0.414370 0 M V30 21 C 1.585510 0.445537 -1.167705 0 M V30 22 H 6.280936 0.276083 1.373535 0 M V30 23 H 6.708203 -1.220078 0.681143 0 M V30 24 H 6.917164 0.326589 -0.277230 0 M V30 25 H 2.270710 -2.690143 -1.231285 0 M V30 26 H 1.951673 -0.571789 1.422171 0 M V30 27 H 2.114218 -2.296978 0.917174 0 M V30 28 H -0.100358 -2.478025 0.089769 0 M V30 29 H -0.196363 -1.448453 1.658861 0 M V30 30 H -2.110111 -1.707603 -0.808790 0 M V30 31 H -2.272735 -0.226092 -1.679023 0 M V30 32 H -0.321718 -0.488570 -3.031565 0 M V30 33 H 0.360089 -1.958076 -2.212025 0 M V30 34 H -1.058506 -2.038378 -3.230073 0 M V30 35 H -2.278648 -1.653013 1.700371 0 M V30 36 H -3.999933 -0.912098 3.159098 0 M V30 37 H -3.519328 3.077681 1.478671 0 M V30 38 H -2.143021 3.253748 -0.620129 0 M V30 39 H -0.922836 3.340125 0.593939 0 M V30 40 H -1.014836 1.709966 -1.896780 0 M V30 41 H 0.193599 2.822036 -1.353223 0 M V30 42 H 0.641439 1.194213 0.566548 0 M V30 43 H 1.451157 0.286560 -2.283924 0 M V30 44 H 2.269779 1.325184 -0.972015 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 6 M V30 9 1 4 21 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 28 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 11 M V30 19 1 8 20 M V30 20 1 9 10 M V30 21 1 9 30 M V30 22 1 9 31 M V30 23 1 10 32 M V30 24 1 10 33 M V30 25 1 10 34 M V30 26 1 11 12 M V30 27 1 11 17 M V30 28 1 12 13 M V30 29 1 12 35 M V30 30 1 13 14 M V30 31 1 13 36 M V30 32 1 14 15 M V30 33 1 14 16 M V30 34 1 16 17 M V30 35 1 16 37 M V30 36 1 17 18 M V30 37 1 18 19 M V30 38 1 18 38 M V30 39 1 18 39 M V30 40 1 19 20 M V30 41 1 19 40 M V30 42 1 19 41 M V30 43 1 20 21 M V30 44 1 20 42 M V30 45 1 21 43 M V30 46 1 21 44 M V30 END BOND M V30 END CTAB M END [\V3000]

86fea810e3152911e45b91f8d7a6e3da4a9b5abf485de3e421c429995713f362

[H]C1C([H])C(OC([H])([H])[H])C([H])C(N([H])(C([H])([H])C2C([H])C([H])C([H])N([H])C2[H])S(O)(O)C([H])([H])C(F)(F)F)C1[H]

[XYZ] 41 H17 C15 S1 N2 O3 F3 C 5.094 -1.469 -2.310 O 3.702 -1.240 -2.200 C 3.202 -0.853 -1.030 C 3.905 -0.615 0.154 C 3.223 -0.211 1.293 C 1.846 -0.044 1.289 C 1.147 -0.283 0.112 N -0.281 -0.135 0.075 C -0.973 -1.046 1.012 C -2.441 -1.152 0.730 C -2.923 -1.876 -0.351 C -4.288 -1.959 -0.584 C -5.150 -1.317 0.273 N -4.664 -0.632 1.301 C -3.366 -0.528 1.544 S -0.847 1.528 0.545 O -0.317 1.701 1.848 O -2.242 1.476 0.298 C -0.035 2.593 -0.637 C -0.236 3.942 -0.063 F -1.513 4.171 0.283 F 0.105 4.923 -0.920 F 0.505 4.135 1.041 C 1.807 -0.676 -1.029 H 5.682 -0.561 -2.116 H 5.233 -1.776 -3.354 H 5.436 -2.274 -1.645 H 4.980 -0.742 0.201 H 3.781 -0.025 2.209 H 1.328 0.290 2.181 H -0.623 -0.299 -0.870 H -0.805 -0.653 2.015 H -0.509 -2.030 0.911 H -2.228 -2.385 -1.013 H -4.674 -2.527 -1.425 H -6.228 -1.338 0.164 H -5.310 -0.167 1.919 H -3.073 0.060 2.406 H -0.529 2.498 -1.597 H 1.019 2.361 -0.713 H 1.260 -0.867 -1.948[\XYZ]

[V2000] ChemNLP 3D 41 42 0 0 0 0 0 0 0 0999 V2000 5.0941 -1.4689 -2.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7021 -1.2396 -2.1997 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2017 -0.8529 -1.0298 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9046 -0.6150 0.1542 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2226 -0.2108 1.2935 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8460 -0.0436 1.2893 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1469 -0.2834 0.1121 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2810 -0.1352 0.0749 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.9731 -1.0464 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 -1.1516 0.7297 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9226 -1.8759 -0.3512 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2882 -1.9591 -0.5839 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1497 -1.3165 0.2732 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6637 -0.6324 1.3014 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3663 -0.5276 1.5435 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8467 1.5282 0.5448 S 0 0 0 0 0 4 0 0 0 0 0 0 -0.3167 1.7011 1.8476 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2418 1.4761 0.2980 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.0353 2.5931 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2356 3.9424 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 4.1710 0.2831 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1055 4.9226 -0.9198 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5051 4.1351 1.0406 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8066 -0.6763 -1.0288 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6822 -0.5615 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2327 -1.7759 -3.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4355 -2.2741 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9802 -0.7424 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7805 -0.0246 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 0.2902 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 -0.2991 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -0.6529 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 -2.0295 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2276 -2.3847 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6736 -2.5272 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2282 -1.3379 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3095 -0.1666 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 0.0598 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 2.4982 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0189 2.3610 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2599 -0.8672 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 16 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 37 1 0 15 38 1 0 16 17 1 0 16 18 1 0 16 19 1 0 19 20 1 0 19 39 1 0 19 40 1 0 20 21 1 0 20 22 1 0 20 23 1 0 24 41 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 42 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.094086 -1.468856 -2.309944 0 M V30 2 O 3.702147 -1.239576 -2.199748 0 M V30 3 C 3.201743 -0.852871 -1.029776 0 VAL=3 M V30 4 C 3.904628 -0.614972 0.154154 0 VAL=3 M V30 5 C 3.222624 -0.210758 1.293497 0 VAL=3 M V30 6 C 1.845994 -0.043632 1.289315 0 VAL=3 M V30 7 C 1.146856 -0.283397 0.112131 0 VAL=3 M V30 8 N -0.281043 -0.135203 0.074887 0 VAL=4 M V30 9 C -0.973121 -1.046419 1.011784 0 M V30 10 C -2.440903 -1.151587 0.729680 0 VAL=3 M V30 11 C -2.922646 -1.875923 -0.351181 0 VAL=3 M V30 12 C -4.288152 -1.959125 -0.583894 0 VAL=3 M V30 13 C -5.149687 -1.316512 0.273213 0 VAL=3 M V30 14 N -4.663694 -0.632360 1.301448 0 M V30 15 C -3.366327 -0.527596 1.543539 0 VAL=3 M V30 16 S -0.846675 1.528212 0.544766 0 VAL=4 M V30 17 O -0.316733 1.701090 1.847614 0 VAL=1 M V30 18 O -2.241798 1.476093 0.298007 0 VAL=1 M V30 19 C -0.035347 2.593066 -0.637262 0 M V30 20 C -0.235612 3.942395 -0.062981 0 M V30 21 F -1.512999 4.170994 0.283062 0 M V30 22 F 0.105453 4.922608 -0.919827 0 M V30 23 F 0.505063 4.135055 1.040607 0 M V30 24 C 1.806592 -0.676303 -1.028841 0 VAL=3 M V30 25 H 5.682214 -0.561464 -2.116242 0 M V30 26 H 5.232712 -1.775933 -3.353749 0 M V30 27 H 5.435522 -2.274096 -1.645201 0 M V30 28 H 4.980215 -0.742415 0.201468 0 M V30 29 H 3.780514 -0.024633 2.208914 0 M V30 30 H 1.327545 0.290208 2.181356 0 M V30 31 H -0.622745 -0.299065 -0.869977 0 M V30 32 H -0.805037 -0.652938 2.015166 0 M V30 33 H -0.508874 -2.029529 0.911241 0 M V30 34 H -2.227635 -2.384707 -1.013275 0 M V30 35 H -4.673557 -2.527179 -1.424807 0 M V30 36 H -6.228177 -1.337896 0.163535 0 M V30 37 H -5.309539 -0.166621 1.918712 0 M V30 38 H -3.072991 0.059838 2.406270 0 M V30 39 H -0.529422 2.498202 -1.597055 0 M V30 40 H 1.018889 2.361020 -0.712981 0 M V30 41 H 1.259919 -0.867212 -1.947625 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 24 M V30 8 1 4 5 M V30 9 1 4 28 M V30 10 1 5 6 M V30 11 1 5 29 M V30 12 1 6 7 M V30 13 1 6 30 M V30 14 1 7 8 M V30 15 1 7 24 M V30 16 1 8 9 M V30 17 1 8 16 M V30 18 1 8 31 M V30 19 1 9 10 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 15 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 36 M V30 30 1 14 15 M V30 31 1 14 37 M V30 32 1 15 38 M V30 33 1 16 17 M V30 34 1 16 18 M V30 35 1 16 19 M V30 36 1 19 20 M V30 37 1 19 39 M V30 38 1 19 40 M V30 39 1 20 21 M V30 40 1 20 22 M V30 41 1 20 23 M V30 42 1 24 41 M V30 END BOND M V30 END CTAB M END [\V3000]

9b30e3dae5b16914f8e5bac2865c455429e02e1f2be1e9d59e2298628017ec11

[H]C1C([H])C(OC([H])([H])[H])C([H])C(N([H])(C([H])([H])C2C([H])C([H])C([H])N([H])C2[H])S(O)(O)C([H])([H])C(F)(F)F)C1[H]

[XYZ] 41 H17 C15 S1 N2 O3 F3 C 5.096 -1.470 -2.309 O 3.705 -1.236 -2.201 C 3.204 -0.851 -1.031 C 3.907 -0.611 0.153 C 3.223 -0.208 1.293 C 1.846 -0.045 1.288 C 1.147 -0.286 0.111 N -0.275 -0.158 0.070 C -0.974 -1.040 1.014 C -2.441 -1.148 0.729 C -2.924 -1.868 -0.354 C -4.290 -1.952 -0.586 C -5.150 -1.311 0.274 N -4.663 -0.630 1.303 C -3.366 -0.529 1.546 S -0.853 1.527 0.532 O -0.307 1.698 1.875 O -2.237 1.470 0.300 C -0.046 2.573 -0.617 C -0.235 3.953 -0.070 F -1.515 4.183 0.278 F 0.106 4.921 -0.921 F 0.501 4.134 1.041 C 1.809 -0.676 -1.030 H 5.686 -0.565 -2.116 H 5.234 -1.780 -3.352 H 5.435 -2.275 -1.643 H 4.983 -0.732 0.201 H 3.780 -0.020 2.208 H 1.316 0.298 2.169 H -0.621 -0.308 -0.870 H -0.804 -0.666 2.025 H -0.514 -2.027 0.911 H -2.230 -2.376 -1.018 H -4.676 -2.518 -1.428 H -6.228 -1.331 0.166 H -5.308 -0.169 1.924 H -3.083 0.043 2.422 H -0.536 2.486 -1.587 H 1.023 2.381 -0.730 H 1.263 -0.868 -1.950[\XYZ]

[V2000] ChemNLP 3D 41 42 0 0 0 0 0 0 0 0999 V2000 5.0960 -1.4702 -2.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 -1.2361 -2.2006 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2036 -0.8509 -1.0308 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9067 -0.6106 0.1534 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2229 -0.2085 1.2929 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8456 -0.0455 1.2877 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1474 -0.2863 0.1111 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2749 -0.1579 0.0705 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.9740 -1.0397 1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 -1.1479 0.7293 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9236 -1.8682 -0.3538 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2897 -1.9520 -0.5857 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1501 -1.3113 0.2740 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6628 -0.6303 1.3031 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3656 -0.5289 1.5463 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8527 1.5266 0.5322 S 0 0 0 0 0 4 0 0 0 0 0 0 -0.3066 1.6980 1.8747 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2366 1.4698 0.2996 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.0460 2.5728 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 3.9529 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 4.1828 0.2777 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1057 4.9205 -0.9213 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 4.1339 1.0412 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8086 -0.6762 -1.0301 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6862 -0.5649 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2340 -1.7800 -3.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4345 -2.2753 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9829 -0.7318 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7796 -0.0197 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 0.2984 2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 -0.3081 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 -0.6659 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5141 -2.0269 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2302 -2.3757 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6761 -2.5180 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2283 -1.3308 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3076 -0.1686 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0827 0.0435 2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 2.4860 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0227 2.3809 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 -0.8678 -1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 16 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 37 1 0 15 38 1 0 16 17 1 0 16 18 1 0 16 19 1 0 19 20 1 0 19 39 1 0 19 40 1 0 20 21 1 0 20 22 1 0 20 23 1 0 24 41 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 42 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.096012 -1.470234 -2.308781 0 M V30 2 O 3.705018 -1.236145 -2.200560 0 M V30 3 C 3.203565 -0.850870 -1.030819 0 VAL=3 M V30 4 C 3.906729 -0.610630 0.153423 0 VAL=3 M V30 5 C 3.222907 -0.208465 1.292875 0 VAL=3 M V30 6 C 1.845643 -0.045451 1.287691 0 VAL=3 M V30 7 C 1.147385 -0.286312 0.111133 0 VAL=3 M V30 8 N -0.274933 -0.157932 0.070489 0 VAL=4 M V30 9 C -0.973958 -1.039680 1.013947 0 M V30 10 C -2.440540 -1.147878 0.729348 0 VAL=3 M V30 11 C -2.923568 -1.868185 -0.353776 0 VAL=3 M V30 12 C -4.289671 -1.951986 -0.585654 0 VAL=3 M V30 13 C -5.150077 -1.311331 0.273962 0 VAL=3 M V30 14 N -4.662760 -0.630272 1.303050 0 M V30 15 C -3.365592 -0.528878 1.546342 0 VAL=3 M V30 16 S -0.852744 1.526587 0.532189 0 VAL=4 M V30 17 O -0.306607 1.697982 1.874703 0 VAL=1 M V30 18 O -2.236644 1.469831 0.299609 0 VAL=1 M V30 19 C -0.045968 2.572810 -0.617414 0 M V30 20 C -0.235417 3.952890 -0.069670 0 M V30 21 F -1.514999 4.182755 0.277657 0 M V30 22 F 0.105742 4.920512 -0.921330 0 M V30 23 F 0.500702 4.133881 1.041231 0 M V30 24 C 1.808563 -0.676206 -1.030063 0 VAL=3 M V30 25 H 5.686204 -0.564894 -2.115778 0 M V30 26 H 5.234000 -1.780024 -3.352180 0 M V30 27 H 5.434532 -2.275329 -1.642515 0 M V30 28 H 4.982886 -0.731771 0.200704 0 M V30 29 H 3.779581 -0.019654 2.207949 0 M V30 30 H 1.315636 0.298442 2.169262 0 M V30 31 H -0.621412 -0.308104 -0.870374 0 M V30 32 H -0.804426 -0.665944 2.024543 0 M V30 33 H -0.514054 -2.026931 0.911260 0 M V30 34 H -2.230159 -2.375714 -1.018137 0 M V30 35 H -4.676148 -2.518047 -1.428015 0 M V30 36 H -6.228284 -1.330778 0.165706 0 M V30 37 H -5.307584 -0.168570 1.923831 0 M V30 38 H -3.082709 0.043452 2.422161 0 M V30 39 H -0.536472 2.485990 -1.586866 0 M V30 40 H 1.022712 2.380865 -0.729677 0 M V30 41 H 1.262950 -0.867824 -1.949816 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 24 M V30 8 1 4 5 M V30 9 1 4 28 M V30 10 1 5 6 M V30 11 1 5 29 M V30 12 1 6 7 M V30 13 1 6 30 M V30 14 1 7 8 M V30 15 1 7 24 M V30 16 1 8 9 M V30 17 1 8 16 M V30 18 1 8 31 M V30 19 1 9 10 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 15 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 36 M V30 30 1 14 15 M V30 31 1 14 37 M V30 32 1 15 38 M V30 33 1 16 17 M V30 34 1 16 18 M V30 35 1 16 19 M V30 36 1 19 20 M V30 37 1 19 39 M V30 38 1 19 40 M V30 39 1 20 21 M V30 40 1 20 22 M V30 41 1 20 23 M V30 42 1 24 41 M V30 END BOND M V30 END CTAB M END [\V3000]

66d3629bd8c45eba5edc92c8485dff52e99bf4a90f41b67a8e8f6a23c464513f

[H]C1C([H])C(OC([H])([H])[H])C([H])C(N([H])(C([H])([H])C2C([H])C([H])C([H])N([H])C2[H])S(O)(O)C([H])([H])C(F)(F)F)C1[H]

[XYZ] 41 H17 C15 S1 N2 O3 F3 C 5.088 -1.496 -2.318 O 3.700 -1.245 -2.200 C 3.200 -0.853 -1.031 C 3.905 -0.600 0.152 C 3.223 -0.192 1.293 C 1.846 -0.032 1.285 C 1.149 -0.276 0.111 N -0.244 -0.234 0.050 C -0.982 -0.997 1.016 C -2.446 -1.159 0.723 C -2.921 -1.886 -0.358 C -4.290 -1.966 -0.591 C -5.153 -1.333 0.270 N -4.669 -0.653 1.303 C -3.373 -0.539 1.536 S -0.775 1.552 0.564 O -0.310 1.691 1.843 O -2.370 1.462 0.283 C -0.063 2.528 -0.565 C -0.251 3.956 -0.056 F -1.517 4.266 0.269 F 0.117 4.921 -0.917 F 0.507 4.129 1.043 C 1.804 -0.677 -1.031 H 5.695 -0.594 -2.132 H 5.209 -1.808 -3.361 H 5.421 -2.300 -1.646 H 4.983 -0.721 0.202 H 3.782 -0.003 2.205 H 1.266 0.366 2.117 H -0.587 -0.385 -0.876 H -0.812 -0.563 1.995 H -0.523 -1.996 0.940 H -2.234 -2.390 -1.031 H -4.678 -2.530 -1.433 H -6.233 -1.351 0.153 H -5.321 -0.195 1.923 H -3.034 0.098 2.351 H -0.562 2.437 -1.549 H 1.041 2.451 -0.774 H 1.252 -0.874 -1.946[\XYZ]

[V2000] ChemNLP 3D 41 42 0 0 0 0 0 0 0 0999 V2000 5.0881 -1.4957 -2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6999 -1.2453 -2.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 -0.8530 -1.0307 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9047 -0.5999 0.1516 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2234 -0.1917 1.2932 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8462 -0.0318 1.2850 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1491 -0.2765 0.1114 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2441 -0.2336 0.0496 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.9821 -0.9965 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4456 -1.1594 0.7234 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9209 -1.8858 -0.3581 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2900 -1.9663 -0.5915 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1526 -1.3327 0.2699 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6690 -0.6529 1.3027 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 -0.5394 1.5359 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7748 1.5521 0.5642 S 0 0 0 0 0 4 0 0 0 0 0 0 -0.3097 1.6909 1.8431 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3701 1.4622 0.2828 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.0627 2.5280 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 3.9562 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5175 4.2663 0.2689 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1171 4.9208 -0.9168 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 4.1286 1.0430 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 -0.6774 -1.0311 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6951 -0.5938 -2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2094 -1.8076 -3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4207 -2.3003 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9829 -0.7205 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 -0.0033 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 0.3657 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -0.3848 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 -0.5631 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 -1.9957 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2336 -2.3896 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6777 -2.5302 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2326 -1.3512 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3211 -0.1947 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0342 0.0981 2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 2.4373 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0414 2.4509 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -0.8743 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 16 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 37 1 0 15 38 1 0 16 17 1 0 16 18 1 0 16 19 1 0 19 20 1 0 19 39 1 0 19 40 1 0 20 21 1 0 20 22 1 0 20 23 1 0 24 41 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 42 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.088098 -1.495697 -2.317646 0 M V30 2 O 3.699919 -1.245254 -2.200242 0 M V30 3 C 3.200169 -0.853039 -1.030729 0 VAL=3 M V30 4 C 3.904662 -0.599949 0.151573 0 VAL=3 M V30 5 C 3.223408 -0.191659 1.293165 0 VAL=3 M V30 6 C 1.846230 -0.031778 1.284998 0 VAL=3 M V30 7 C 1.149149 -0.276492 0.111394 0 VAL=3 M V30 8 N -0.244069 -0.233646 0.049590 0 VAL=4 M V30 9 C -0.982064 -0.996536 1.015535 0 M V30 10 C -2.445589 -1.159397 0.723384 0 VAL=3 M V30 11 C -2.920905 -1.885842 -0.358071 0 VAL=3 M V30 12 C -4.290047 -1.966252 -0.591472 0 VAL=3 M V30 13 C -5.152609 -1.332742 0.269941 0 VAL=3 M V30 14 N -4.669047 -0.652911 1.302682 0 M V30 15 C -3.372517 -0.539364 1.535861 0 VAL=3 M V30 16 S -0.774773 1.552108 0.564225 0 VAL=4 M V30 17 O -0.309716 1.690862 1.843080 0 VAL=1 M V30 18 O -2.370085 1.462217 0.282811 0 VAL=1 M V30 19 C -0.062718 2.528007 -0.564654 0 M V30 20 C -0.251191 3.956196 -0.056036 0 M V30 21 F -1.517473 4.266251 0.268905 0 M V30 22 F 0.117121 4.920839 -0.916798 0 M V30 23 F 0.506753 4.128564 1.042950 0 M V30 24 C 1.804369 -0.677409 -1.031061 0 VAL=3 M V30 25 H 5.695137 -0.593763 -2.131904 0 M V30 26 H 5.209429 -1.807625 -3.361479 0 M V30 27 H 5.420669 -2.300267 -1.646438 0 M V30 28 H 4.982935 -0.720531 0.202100 0 M V30 29 H 3.782432 -0.003282 2.204959 0 M V30 30 H 1.265958 0.365742 2.116864 0 M V30 31 H -0.587015 -0.384793 -0.876246 0 M V30 32 H -0.811992 -0.563131 1.995142 0 M V30 33 H -0.522515 -1.995749 0.940133 0 M V30 34 H -2.233625 -2.389556 -1.030654 0 M V30 35 H -4.677691 -2.530213 -1.433093 0 M V30 36 H -6.232550 -1.351153 0.152533 0 M V30 37 H -5.321097 -0.194744 1.922525 0 M V30 38 H -3.034182 0.098119 2.351381 0 M V30 39 H -0.562465 2.437315 -1.548500 0 M V30 40 H 1.041367 2.450925 -0.773848 0 M V30 41 H 1.252142 -0.874303 -1.946016 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 24 M V30 8 1 4 5 M V30 9 1 4 28 M V30 10 1 5 6 M V30 11 1 5 29 M V30 12 1 6 7 M V30 13 1 6 30 M V30 14 1 7 8 M V30 15 1 7 24 M V30 16 1 8 9 M V30 17 1 8 16 M V30 18 1 8 31 M V30 19 1 9 10 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 15 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 36 M V30 30 1 14 15 M V30 31 1 14 37 M V30 32 1 15 38 M V30 33 1 16 17 M V30 34 1 16 18 M V30 35 1 16 19 M V30 36 1 19 20 M V30 37 1 19 39 M V30 38 1 19 40 M V30 39 1 20 21 M V30 40 1 20 22 M V30 41 1 20 23 M V30 42 1 24 41 M V30 END BOND M V30 END CTAB M END [\V3000]

52d0ea716969843b36e747ef6f0bec85a72fdf055a6b44c0f3827f5c3e683693

[H].[H]C1C([H])C(OC([H])([H])[H])C([H])C(N([H])(C([H])([H])C2C([H])C([H])C([H])N([H])C2[H])S(O)(O)C([H])C(F)(F)F)C1[H]

[XYZ] 41 H17 C15 S1 N2 O3 F3 C 5.099 -1.483 -2.303 O 3.708 -1.250 -2.205 C 3.208 -0.858 -1.036 C 3.915 -0.593 0.141 C 3.240 -0.183 1.281 C 1.862 -0.060 1.275 C 1.170 -0.463 0.118 N -0.329 0.015 0.118 C -0.985 -1.027 1.015 C -2.442 -1.141 0.723 C -2.915 -1.874 -0.357 C -4.277 -1.970 -0.590 C -5.148 -1.331 0.266 N -4.668 -0.644 1.294 C -3.374 -0.538 1.542 S -0.813 1.500 0.486 O -0.279 1.705 1.967 O -2.348 1.460 0.287 C -0.120 2.504 -0.498 C -0.180 4.081 -0.138 F -1.511 4.206 0.280 F 0.110 4.955 -0.925 F 0.495 4.128 1.048 C 1.815 -0.703 -1.050 H 5.689 -0.570 -2.124 H 5.241 -1.808 -3.339 H 5.425 -2.284 -1.622 H 4.991 -0.692 0.181 H 3.802 0.043 2.182 H 1.370 0.217 2.202 H -0.560 -0.500 -0.876 H -0.825 -0.512 1.959 H -0.510 -2.003 0.917 H -2.203 -2.375 -1.009 H -4.668 -2.552 -1.413 H -6.225 -1.358 0.149 H -5.319 -0.178 1.901 H -3.143 -0.017 2.474 H -0.596 2.451 -1.524 H 1.033 2.525 -0.843 H 1.264 -0.897 -1.961[\XYZ]

[V2000] ChemNLP 3D 41 41 0 0 0 0 0 0 0 0999 V2000 5.0987 -1.4835 -2.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7077 -1.2499 -2.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 -0.8579 -1.0363 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9146 -0.5933 0.1411 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2403 -0.1829 1.2810 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8624 -0.0604 1.2749 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1704 -0.4632 0.1176 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3287 0.0153 0.1179 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.9854 -1.0266 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4415 -1.1412 0.7228 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9152 -1.8739 -0.3571 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2773 -1.9697 -0.5896 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1482 -1.3307 0.2663 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6681 -0.6435 1.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3736 -0.5377 1.5424 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8126 1.5000 0.4860 S 0 0 0 0 0 4 0 0 0 0 0 0 -0.2789 1.7052 1.9667 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.3479 1.4601 0.2872 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.1205 2.5039 -0.4983 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1796 4.0809 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 4.2059 0.2804 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 4.9553 -0.9251 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4947 4.1279 1.0477 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 -0.7033 -1.0503 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6891 -0.5697 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2414 -1.8082 -3.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4253 -2.2836 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9912 -0.6925 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8017 0.0425 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 0.2173 2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5599 -0.4996 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8251 -0.5116 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5104 -2.0032 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 -2.3748 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6676 -2.5521 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2253 -1.3578 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3191 -0.1781 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1426 -0.0170 2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5959 2.4513 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0329 2.5254 -0.8431 H 0 0 0 0 0 15 0 0 0 0 0 0 1.2644 -0.8972 -1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 16 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 37 1 0 15 38 1 0 16 17 1 0 16 18 1 0 16 19 1 0 19 20 1 0 19 39 1 0 20 21 1 0 20 22 1 0 20 23 1 0 24 41 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 41 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.098669 -1.483466 -2.302772 0 M V30 2 O 3.707709 -1.249862 -2.204666 0 M V30 3 C 3.208182 -0.857935 -1.036256 0 VAL=3 M V30 4 C 3.914644 -0.593340 0.141140 0 VAL=3 M V30 5 C 3.240303 -0.182891 1.280992 0 VAL=3 M V30 6 C 1.862419 -0.060405 1.274924 0 VAL=3 M V30 7 C 1.170416 -0.463223 0.117635 0 VAL=3 M V30 8 N -0.328661 0.015307 0.117869 0 VAL=4 M V30 9 C -0.985366 -1.026608 1.015488 0 M V30 10 C -2.441516 -1.141202 0.722819 0 VAL=3 M V30 11 C -2.915236 -1.873946 -0.357136 0 VAL=3 M V30 12 C -4.277270 -1.969701 -0.589628 0 VAL=3 M V30 13 C -5.148213 -1.330654 0.266342 0 VAL=3 M V30 14 N -4.668073 -0.643544 1.293712 0 M V30 15 C -3.373643 -0.537659 1.542419 0 VAL=3 M V30 16 S -0.812642 1.500001 0.485957 0 VAL=4 M V30 17 O -0.278887 1.705157 1.966673 0 VAL=1 M V30 18 O -2.347933 1.460143 0.287168 0 VAL=1 M V30 19 C -0.120462 2.503882 -0.498301 0 VAL=3 M V30 20 C -0.179573 4.080921 -0.138250 0 M V30 21 F -1.511225 4.205939 0.280355 0 M V30 22 F 0.109948 4.955283 -0.925074 0 M V30 23 F 0.494691 4.127924 1.047742 0 M V30 24 C 1.814887 -0.703346 -1.050265 0 VAL=3 M V30 25 H 5.689115 -0.569734 -2.124450 0 M V30 26 H 5.241432 -1.808209 -3.339468 0 M V30 27 H 5.425326 -2.283644 -1.622036 0 M V30 28 H 4.991186 -0.692488 0.180531 0 M V30 29 H 3.801658 0.042539 2.182097 0 M V30 30 H 1.370086 0.217270 2.201876 0 M V30 31 H -0.559947 -0.499567 -0.875851 0 M V30 32 H -0.825134 -0.511611 1.959256 0 M V30 33 H -0.510387 -2.003192 0.916875 0 M V30 34 H -2.203045 -2.374771 -1.009484 0 M V30 35 H -4.667646 -2.552062 -1.412928 0 M V30 36 H -6.225258 -1.357756 0.149331 0 M V30 37 H -5.319084 -0.178128 1.900582 0 M V30 38 H -3.142603 -0.016951 2.474130 0 M V30 39 H -0.595851 2.451313 -1.524023 0 M V30 40 H 1.032872 2.525414 -0.843144 0 VAL=-1 M V30 41 H 1.264393 -0.897171 -1.960600 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 24 M V30 8 1 4 5 M V30 9 1 4 28 M V30 10 1 5 6 M V30 11 1 5 29 M V30 12 1 6 7 M V30 13 1 6 30 M V30 14 1 7 8 M V30 15 1 7 24 M V30 16 1 8 9 M V30 17 1 8 16 M V30 18 1 8 31 M V30 19 1 9 10 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 15 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 36 M V30 30 1 14 15 M V30 31 1 14 37 M V30 32 1 15 38 M V30 33 1 16 17 M V30 34 1 16 18 M V30 35 1 16 19 M V30 36 1 19 20 M V30 37 1 19 39 M V30 38 1 20 21 M V30 39 1 20 22 M V30 40 1 20 23 M V30 41 1 24 41 M V30 END BOND M V30 END CTAB M END [\V3000]

e04ae0afc397ffaafa73fc6f80b5e57db277110b84eb11c690bf89226885f0e7

[H]C1C([H])C(OC([H])([H])[H])C([H])C(N([H])(C([H])([H])C2C([H])C([H])C([H])N([H])C2[H])S(O)(O)C([H])([H])C(F)(F)F)C1[H]

[XYZ] 41 H17 C15 S1 N2 O3 F3 C 5.238 -1.560 -2.259 O 3.840 -1.349 -2.195 C 3.303 -0.903 -1.064 C 3.970 -0.582 0.122 C 3.252 -0.125 1.219 C 1.873 0.015 1.170 C 1.211 -0.309 -0.008 N -0.219 -0.201 -0.078 C -0.886 -1.192 0.794 C -2.381 -1.127 0.709 C -3.137 -0.571 1.734 C -4.518 -0.519 1.635 C -5.122 -1.022 0.505 N -4.378 -1.548 -0.458 C -3.055 -1.612 -0.392 S -0.881 1.406 0.447 O -2.187 1.413 -0.107 O -0.656 1.408 1.848 C 0.153 2.590 -0.402 C -0.382 3.901 0.030 F 0.264 4.928 -0.554 F -1.682 4.059 -0.268 F -0.263 4.088 1.354 C 1.905 -0.754 -1.109 H 5.404 -1.938 -3.275 H 5.578 -2.310 -1.532 H 5.806 -0.631 -2.119 H 5.046 -0.685 0.202 H 3.783 0.124 2.135 H 1.320 0.380 2.028 H -0.534 -0.328 -1.038 H -0.534 -2.180 0.490 H -0.566 -0.974 1.813 H -2.634 -0.164 2.609 H -5.117 -0.084 2.430 H -6.195 -1.019 0.351 H -4.837 -1.914 -1.276 H -2.543 -2.061 -1.234 H 1.185 2.485 -0.095 H 0.040 2.461 -1.472 H 1.386 -1.007 -2.029[\XYZ]

[V2000] ChemNLP 3D 41 42 0 0 0 0 0 0 0 0999 V2000 5.2377 -1.5603 -2.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8400 -1.3489 -2.1953 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3029 -0.9026 -1.0636 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9700 -0.5818 0.1218 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2520 -0.1253 1.2188 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8732 0.0150 1.1698 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2110 -0.3092 -0.0083 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2194 -0.2010 -0.0780 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.8865 -1.1924 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 -1.1272 0.7085 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1373 -0.5706 1.7341 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5182 -0.5187 1.6352 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1219 -1.0220 0.5052 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3779 -1.5476 -0.4579 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0553 -1.6122 -0.3916 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8806 1.4063 0.4471 S 0 0 0 0 0 4 0 0 0 0 0 0 -2.1871 1.4125 -0.1071 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.6564 1.4079 1.8481 O 0 0 0 0 0 1 0 0 0 0 0 0 0.1525 2.5898 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 3.9013 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2643 4.9283 -0.5536 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 4.0594 -0.2679 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 4.0875 1.3543 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9047 -0.7539 -1.1086 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4038 -1.9384 -3.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -2.3100 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8057 -0.6306 -2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0461 -0.6850 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7829 0.1239 2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3199 0.3803 2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5342 -0.3284 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5335 -2.1799 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 -0.9737 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6338 -0.1637 2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1170 -0.0844 2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1950 -1.0193 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8375 -1.9139 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 -2.0607 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 2.4846 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 2.4610 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 -1.0070 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 16 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 37 1 0 15 38 1 0 16 17 1 0 16 18 1 0 16 19 1 0 19 20 1 0 19 39 1 0 19 40 1 0 20 21 1 0 20 22 1 0 20 23 1 0 24 41 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 42 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.237707 -1.560347 -2.258847 0 M V30 2 O 3.839970 -1.348899 -2.195290 0 M V30 3 C 3.302900 -0.902576 -1.063631 0 VAL=3 M V30 4 C 3.969974 -0.581780 0.121781 0 VAL=3 M V30 5 C 3.251954 -0.125311 1.218770 0 VAL=3 M V30 6 C 1.873224 0.015020 1.169802 0 VAL=3 M V30 7 C 1.211024 -0.309201 -0.008297 0 VAL=3 M V30 8 N -0.219351 -0.201046 -0.078037 0 VAL=4 M V30 9 C -0.886481 -1.192401 0.794245 0 M V30 10 C -2.380739 -1.127206 0.708530 0 VAL=3 M V30 11 C -3.137275 -0.570611 1.734073 0 VAL=3 M V30 12 C -4.518220 -0.518734 1.635171 0 VAL=3 M V30 13 C -5.121927 -1.021969 0.505160 0 VAL=3 M V30 14 N -4.377945 -1.547562 -0.457892 0 M V30 15 C -3.055300 -1.612185 -0.391550 0 VAL=3 M V30 16 S -0.880632 1.406307 0.447077 0 VAL=4 M V30 17 O -2.187135 1.412504 -0.107140 0 VAL=1 M V30 18 O -0.656365 1.407907 1.848146 0 VAL=1 M V30 19 C 0.152522 2.589814 -0.401898 0 M V30 20 C -0.382172 3.901326 0.029822 0 M V30 21 F 0.264301 4.928307 -0.553567 0 M V30 22 F -1.681529 4.059413 -0.267876 0 M V30 23 F -0.262802 4.087514 1.354345 0 M V30 24 C 1.904744 -0.753862 -1.108647 0 VAL=3 M V30 25 H 5.403826 -1.938393 -3.275009 0 M V30 26 H 5.578267 -2.310030 -1.531577 0 M V30 27 H 5.805743 -0.630568 -2.118642 0 M V30 28 H 5.046120 -0.685047 0.202410 0 M V30 29 H 3.782914 0.123901 2.134947 0 M V30 30 H 1.319934 0.380324 2.028134 0 M V30 31 H -0.534162 -0.328398 -1.037829 0 M V30 32 H -0.533550 -2.179882 0.490253 0 M V30 33 H -0.565953 -0.973675 1.813041 0 M V30 34 H -2.633842 -0.163738 2.608874 0 M V30 35 H -5.117005 -0.084397 2.430208 0 M V30 36 H -6.195019 -1.019292 0.350587 0 M V30 37 H -4.837481 -1.913943 -1.275942 0 M V30 38 H -2.543354 -2.060719 -1.234287 0 M V30 39 H 1.184868 2.484602 -0.094881 0 M V30 40 H 0.040337 2.460954 -1.471824 0 M V30 41 H 1.385582 -1.007042 -2.028833 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 24 M V30 8 1 4 5 M V30 9 1 4 28 M V30 10 1 5 6 M V30 11 1 5 29 M V30 12 1 6 7 M V30 13 1 6 30 M V30 14 1 7 8 M V30 15 1 7 24 M V30 16 1 8 9 M V30 17 1 8 16 M V30 18 1 8 31 M V30 19 1 9 10 M V30 20 1 9 32 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 15 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 35 M V30 28 1 13 14 M V30 29 1 13 36 M V30 30 1 14 15 M V30 31 1 14 37 M V30 32 1 15 38 M V30 33 1 16 17 M V30 34 1 16 18 M V30 35 1 16 19 M V30 36 1 19 20 M V30 37 1 19 39 M V30 38 1 19 40 M V30 39 1 20 21 M V30 40 1 20 22 M V30 41 1 20 23 M V30 42 1 24 41 M V30 END BOND M V30 END CTAB M END [\V3000]

8c5b11f598bac1b8e4eecd64b05aa1a6daa33c07cdbca1c0f1096b67e96bc126

CF.F.F.O.[H].[H].[H].[H].[H].[H].[H].[H].[H].[H]C1CC(CN)(S([H])OC)CN([H])C1[H].[H]COC(C([H])C)C([H])C([H])C

[XYZ] 41 H17 C15 S1 N2 O3 F3 C 5.649 -0.820 -2.319 O 4.160 -1.061 -2.198 C 3.453 -0.969 -1.039 C 3.956 -0.699 0.260 C 3.095 -0.342 1.254 C 1.733 -0.423 1.121 C 1.289 -1.708 -0.047 N -0.188 -0.220 -0.370 C -1.035 -0.513 0.942 C -2.410 -0.760 0.701 C -3.270 -0.644 1.862 C -4.610 -0.400 1.584 C -5.230 -0.890 0.506 N -4.417 -1.659 -0.306 C -3.105 -1.587 -0.270 S -2.058 1.133 -0.178 O -0.787 1.370 0.375 O -0.749 1.360 2.481 C 1.270 3.830 -1.502 C -1.042 2.871 0.742 F 0.312 4.247 -0.991 F -1.837 4.512 0.196 F 0.271 5.386 1.453 C 2.022 -1.149 -1.328 H 5.997 -0.746 -3.517 H 6.047 -1.754 -1.773 H 5.957 0.195 -1.753 H 5.078 -0.665 0.389 H 3.509 0.239 2.175 H 3.139 -1.649 3.954 H -0.100 -1.961 -1.344 H -1.014 -1.707 0.375 H -0.398 -2.790 2.522 H -3.860 -1.860 4.157 H -5.229 -0.053 2.429 H -6.278 -1.026 0.455 H -4.867 -2.402 -0.979 H -2.670 -2.489 -0.962 H 1.206 2.149 -0.347 H -2.044 0.322 -1.032 H 1.722 -1.231 -2.358[\XYZ]

[V2000] ChemNLP 3D 41 27 0 0 0 0 0 0 0 0999 V2000 5.6487 -0.8202 -2.3192 C 0 0 0 0 0 2 0 0 0 0 0 0 4.1604 -1.0614 -2.1975 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4527 -0.9693 -1.0390 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9556 -0.6990 0.2595 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0946 -0.3418 1.2541 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7332 -0.4233 1.1208 C 0 0 0 0 0 1 0 0 0 0 0 0 1.2885 -1.7079 -0.0473 C 0 0 0 0 0 1 0 0 0 0 0 0 -0.1877 -0.2200 -0.3704 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.0347 -0.5131 0.9419 C 0 0 0 0 0 2 0 0 0 0 0 0 -2.4098 -0.7599 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2695 -0.6443 1.8620 C 0 0 0 0 0 2 0 0 0 0 0 0 -4.6105 -0.4001 1.5843 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2299 -0.8903 0.5064 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4166 -1.6595 -0.3059 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1045 -1.5873 -0.2704 C 0 0 0 0 0 2 0 0 0 0 0 0 -2.0583 1.1325 -0.1781 S 0 0 0 0 0 3 0 0 0 0 0 0 -0.7873 1.3696 0.3749 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7488 1.3602 2.4814 O 0 0 0 0 0 15 0 0 0 0 0 0 1.2704 3.8301 -1.5017 C 0 0 0 0 0 1 0 0 0 0 0 0 -1.0425 2.8709 0.7417 C 0 0 0 0 0 1 0 0 0 0 0 0 0.3120 4.2466 -0.9905 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8371 4.5124 0.1961 F 0 0 0 0 0 15 0 0 0 0 0 0 0.2712 5.3860 1.4534 F 0 0 0 0 0 15 0 0 0 0 0 0 2.0222 -1.1488 -1.3284 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9973 -0.7464 -3.5175 H 0 0 0 0 0 15 0 0 0 0 0 0 6.0468 -1.7536 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9574 0.1953 -1.7528 H 0 0 0 0 0 15 0 0 0 0 0 0 5.0778 -0.6655 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5089 0.2394 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1385 -1.6493 3.9543 H 0 0 0 0 0 15 0 0 0 0 0 0 -0.0999 -1.9608 -1.3444 H 0 0 0 0 0 15 0 0 0 0 0 0 -1.0144 -1.7073 0.3751 H 0 0 0 0 0 15 0 0 0 0 0 0 -0.3977 -2.7898 2.5218 H 0 0 0 0 0 15 0 0 0 0 0 0 -3.8601 -1.8603 4.1566 H 0 0 0 0 0 15 0 0 0 0 0 0 -5.2292 -0.0534 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 -1.0261 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8667 -2.4016 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6697 -2.4890 -0.9617 H 0 0 0 0 0 15 0 0 0 0 0 0 1.2055 2.1487 -0.3470 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.0437 0.3216 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 -1.2310 -2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 2 3 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 29 1 0 7 24 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 15 1 0 10 16 1 0 11 12 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 37 1 0 16 17 1 0 16 40 1 0 17 20 1 0 19 21 1 0 24 41 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 27 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.648659 -0.820223 -2.319170 0 VAL=2 M V30 2 O 4.160397 -1.061398 -2.197510 0 M V30 3 C 3.452658 -0.969326 -1.039005 0 VAL=3 M V30 4 C 3.955649 -0.699047 0.259518 0 VAL=3 M V30 5 C 3.094610 -0.341822 1.254065 0 VAL=3 M V30 6 C 1.733211 -0.423284 1.120800 0 VAL=1 M V30 7 C 1.288500 -1.707940 -0.047322 0 VAL=1 M V30 8 N -0.187676 -0.219952 -0.370434 0 VAL=1 M V30 9 C -1.034744 -0.513065 0.941871 0 VAL=2 M V30 10 C -2.409798 -0.759885 0.701174 0 M V30 11 C -3.269511 -0.644317 1.862021 0 VAL=2 M V30 12 C -4.610478 -0.400064 1.584260 0 VAL=3 M V30 13 C -5.229924 -0.890308 0.506407 0 VAL=3 M V30 14 N -4.416600 -1.659480 -0.305868 0 M V30 15 C -3.104544 -1.587285 -0.270427 0 VAL=2 M V30 16 S -2.058277 1.132518 -0.178067 0 VAL=3 M V30 17 O -0.787322 1.369575 0.374861 0 M V30 18 O -0.748777 1.360174 2.481377 0 VAL=-1 M V30 19 C 1.270424 3.830134 -1.501723 0 VAL=1 M V30 20 C -1.042451 2.870866 0.741657 0 VAL=1 M V30 21 F 0.312043 4.246573 -0.990522 0 M V30 22 F -1.837060 4.512356 0.196149 0 VAL=-1 M V30 23 F 0.271182 5.385994 1.453353 0 VAL=-1 M V30 24 C 2.022190 -1.148788 -1.328387 0 VAL=3 M V30 25 H 5.997285 -0.746361 -3.517458 0 VAL=-1 M V30 26 H 6.046757 -1.753635 -1.772629 0 M V30 27 H 5.957442 0.195339 -1.752784 0 VAL=-1 M V30 28 H 5.077847 -0.665477 0.389038 0 M V30 29 H 3.508905 0.239360 2.174946 0 M V30 30 H 3.138507 -1.649304 3.954287 0 VAL=-1 M V30 31 H -0.099865 -1.960755 -1.344422 0 VAL=-1 M V30 32 H -1.014364 -1.707322 0.375121 0 VAL=-1 M V30 33 H -0.397717 -2.789806 2.521825 0 VAL=-1 M V30 34 H -3.860109 -1.860350 4.156581 0 VAL=-1 M V30 35 H -5.229224 -0.053429 2.429406 0 M V30 36 H -6.278426 -1.026107 0.454847 0 M V30 37 H -4.866661 -2.401569 -0.978707 0 M V30 38 H -2.669700 -2.488966 -0.961731 0 VAL=-1 M V30 39 H 1.205526 2.148744 -0.346988 0 VAL=-1 M V30 40 H -2.043731 0.321602 -1.032274 0 M V30 41 H 1.721669 -1.231009 -2.358274 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 2 3 M V30 4 1 3 4 M V30 5 1 3 24 M V30 6 1 4 5 M V30 7 1 4 28 M V30 8 1 5 6 M V30 9 1 5 29 M V30 10 1 7 24 M V30 11 1 8 9 M V30 12 1 9 10 M V30 13 1 10 11 M V30 14 1 10 15 M V30 15 1 10 16 M V30 16 1 11 12 M V30 17 1 12 13 M V30 18 1 12 35 M V30 19 1 13 14 M V30 20 1 13 36 M V30 21 1 14 15 M V30 22 1 14 37 M V30 23 1 16 17 M V30 24 1 16 40 M V30 25 1 17 20 M V30 26 1 19 21 M V30 27 1 24 41 M V30 END BOND M V30 END CTAB M END [\V3000]

ac0f6df28ac5329e02d638b097d0def251ea7c1cdaac9833d7af7ca8a23094d8

CC(F)(F)F.O.[H].[H].[H].[H].[H]C1CC2(NC([H])(C3C([H])C([H])C([H])N([H])C3[H])S2([H])O)C([H])C(OC([H])([H])[H])C1[H]

[XYZ] 41 H17 C15 S1 N2 O3 F3 C 5.227 -1.441 -2.306 O 3.831 -1.213 -2.211 C 3.248 -0.842 -1.050 C 3.939 -0.494 0.116 C 3.210 -0.090 1.234 C 1.811 0.057 1.239 C 1.097 0.232 -0.007 N 0.029 -0.875 -0.298 C -1.015 -0.744 0.860 C -2.504 -1.497 0.786 C -3.166 -0.563 1.672 C -4.508 -0.265 1.493 C -5.090 -0.743 0.359 N -4.411 -1.607 -0.461 C -3.105 -1.896 -0.339 S -0.512 1.233 0.622 O -3.185 1.226 -0.577 O -0.549 1.226 2.053 C 0.553 2.823 -0.709 C -0.454 3.555 0.254 F 0.293 4.619 -0.761 F -1.702 4.020 0.028 F 0.033 4.653 1.424 C 1.820 -0.672 -1.004 H 5.428 -1.649 -3.388 H 5.557 -2.322 -1.713 H 5.788 -0.516 -1.994 H 5.026 -0.589 0.225 H 3.744 0.018 2.184 H 0.768 0.740 1.614 H -0.891 0.485 -0.997 H -0.587 -1.888 0.752 H -0.660 -0.481 1.801 H -2.582 -0.186 2.504 H -5.053 0.416 2.179 H -6.161 -0.600 0.130 H -4.934 -2.063 -1.220 H -2.616 -2.496 -1.094 H 0.997 1.663 0.350 H -0.438 1.720 -1.318 H 1.320 -0.962 -1.948[\XYZ]

[V2000] ChemNLP 3D 41 37 0 0 0 0 0 0 0 0999 V2000 5.2272 -1.4408 -2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8307 -1.2128 -2.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 -0.8416 -1.0496 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9388 -0.4942 0.1160 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2105 -0.0900 1.2338 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8107 0.0573 1.2386 C 0 0 0 0 0 2 0 0 0 0 0 0 1.0974 0.2316 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 -0.8753 -0.2983 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.0153 -0.7440 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 -1.4975 0.7862 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1656 -0.5630 1.6720 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5079 -0.2654 1.4927 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0902 -0.7434 0.3588 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4112 -1.6065 -0.4605 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1053 -1.8958 -0.3391 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5124 1.2331 0.6220 S 0 0 0 0 0 4 0 0 0 0 0 0 -3.1850 1.2258 -0.5773 O 0 0 0 0 0 15 0 0 0 0 0 0 -0.5492 1.2257 2.0527 O 0 0 0 0 0 1 0 0 0 0 0 0 0.5526 2.8230 -0.7094 C 0 0 0 0 0 1 0 0 0 0 0 0 -0.4538 3.5545 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 4.6190 -0.7614 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7022 4.0199 0.0281 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 4.6530 1.4236 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8205 -0.6715 -1.0039 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4277 -1.6494 -3.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5570 -2.3220 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7883 -0.5155 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0263 -0.5888 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7443 0.0181 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 0.7399 1.6135 H 0 0 0 0 0 15 0 0 0 0 0 0 -0.8909 0.4855 -0.9968 H 0 0 0 0 0 15 0 0 0 0 0 0 -0.5868 -1.8879 0.7519 H 0 0 0 0 0 15 0 0 0 0 0 0 -0.6602 -0.4808 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 -0.1860 2.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0527 0.4164 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1612 -0.6004 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9337 -2.0626 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6163 -2.4959 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9968 1.6632 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4376 1.7200 -1.3177 H 0 0 0 0 0 15 0 0 0 0 0 0 1.3204 -0.9624 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 29 1 0 6 7 1 0 7 8 1 0 7 16 1 0 7 24 1 0 8 9 1 0 9 10 1 0 9 16 1 0 9 33 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 35 1 0 13 14 1 0 13 36 1 0 14 15 1 0 14 37 1 0 15 38 1 0 16 18 1 0 16 39 1 0 19 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 24 41 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.227202 -1.440758 -2.305592 0 M V30 2 O 3.830738 -1.212762 -2.211277 0 M V30 3 C 3.248067 -0.841580 -1.049598 0 VAL=3 M V30 4 C 3.938823 -0.494171 0.115979 0 VAL=3 M V30 5 C 3.210477 -0.089954 1.233811 0 VAL=3 M V30 6 C 1.810744 0.057263 1.238633 0 VAL=2 M V30 7 C 1.097445 0.231601 -0.007077 0 M V30 8 N 0.029080 -0.875341 -0.298338 0 VAL=2 M V30 9 C -1.015296 -0.743978 0.860195 0 M V30 10 C -2.504044 -1.497499 0.786218 0 VAL=3 M V30 11 C -3.165594 -0.563030 1.671958 0 VAL=3 M V30 12 C -4.507949 -0.265353 1.492673 0 VAL=3 M V30 13 C -5.090184 -0.743423 0.358807 0 VAL=3 M V30 14 N -4.411216 -1.606505 -0.460511 0 M V30 15 C -3.105306 -1.895767 -0.339138 0 VAL=3 M V30 16 S -0.512401 1.233117 0.621985 0 VAL=4 M V30 17 O -3.184999 1.225803 -0.577259 0 VAL=-1 M V30 18 O -0.549221 1.225659 2.052743 0 VAL=1 M V30 19 C 0.552619 2.823039 -0.709442 0 VAL=1 M V30 20 C -0.453766 3.554534 0.253665 0 M V30 21 F 0.293304 4.619028 -0.761429 0 M V30 22 F -1.702183 4.019948 0.028087 0 M V30 23 F 0.032802 4.652969 1.423626 0 M V30 24 C 1.820452 -0.671543 -1.003932 0 VAL=3 M V30 25 H 5.427727 -1.649369 -3.388204 0 M V30 26 H 5.557014 -2.321953 -1.713244 0 M V30 27 H 5.788325 -0.515546 -1.994153 0 M V30 28 H 5.026329 -0.588782 0.225189 0 M V30 29 H 3.744307 0.018148 2.183740 0 M V30 30 H 0.768291 0.739872 1.613546 0 VAL=-1 M V30 31 H -0.890937 0.485467 -0.996777 0 VAL=-1 M V30 32 H -0.586845 -1.887916 0.751920 0 VAL=-1 M V30 33 H -0.660235 -0.480845 1.800916 0 M V30 34 H -2.581744 -0.185972 2.504196 0 M V30 35 H -5.052711 0.416392 2.178676 0 M V30 36 H -6.161249 -0.600437 0.130247 0 M V30 37 H -4.933656 -2.062559 -1.219679 0 M V30 38 H -2.616317 -2.495934 -1.094480 0 M V30 39 H 0.996820 1.663163 0.349523 0 M V30 40 H -0.437573 1.719998 -1.317700 0 VAL=-1 M V30 41 H 1.320353 -0.962353 -1.947933 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 24 M V30 8 1 4 5 M V30 9 1 4 28 M V30 10 1 5 6 M V30 11 1 5 29 M V30 12 1 6 7 M V30 13 1 7 8 M V30 14 1 7 16 M V30 15 1 7 24 M V30 16 1 8 9 M V30 17 1 9 10 M V30 18 1 9 16 M V30 19 1 9 33 M V30 20 1 10 11 M V30 21 1 10 15 M V30 22 1 11 12 M V30 23 1 11 34 M V30 24 1 12 13 M V30 25 1 12 35 M V30 26 1 13 14 M V30 27 1 13 36 M V30 28 1 14 15 M V30 29 1 14 37 M V30 30 1 15 38 M V30 31 1 16 18 M V30 32 1 16 39 M V30 33 1 19 20 M V30 34 1 20 21 M V30 35 1 20 22 M V30 36 1 20 23 M V30 37 1 24 41 M V30 END BOND M V30 END CTAB M END [\V3000]

d113f1356e7fbe99ea919fb566b293cc8765691e7cad436ce71e0233b5e98338

[H]C1C([H])C2C3C(C1[H])C(O)N(C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H])C(O)C3C([H])C1C2C([H])C([H])C([H])N1[H]

[XYZ] 43 H19 C19 N3 O2 C -4.860 -1.588 -0.300 N -4.306 -0.249 0.018 C -5.375 0.669 0.482 C -3.526 0.314 -1.129 C -2.505 1.358 -0.668 N -1.185 0.777 -0.375 C -1.038 0.081 0.812 O -2.019 -0.168 1.493 C 0.323 -0.330 1.190 C 0.523 -0.965 2.407 C 1.810 -1.347 2.788 C 2.890 -1.100 1.966 C 2.726 -0.457 0.723 C 1.416 -0.069 0.338 C 1.192 0.582 -0.907 C 2.230 0.852 -1.762 C 3.544 0.480 -1.400 N 4.573 0.757 -2.248 C 5.843 0.450 -1.993 C 6.165 -0.188 -0.805 C 5.165 -0.497 0.099 C 3.823 -0.172 -0.172 C -0.172 1.015 -1.304 O -0.405 1.549 -2.357 H -4.038 -2.260 -0.538 H -5.537 -1.506 -1.149 H -5.397 -1.956 0.572 H -3.624 -0.359 0.797 H -4.936 1.632 0.732 H -5.839 0.237 1.367 H -6.116 0.789 -0.307 H -3.016 -0.515 -1.626 H -4.235 0.760 -1.830 H -2.356 2.085 -1.471 H -2.849 1.879 0.230 H -0.327 -1.155 3.053 H 1.962 -1.842 3.740 H 3.877 -1.407 2.290 H 2.042 1.353 -2.706 H 4.350 1.226 -3.122 H 6.579 0.720 -2.742 H 7.198 -0.438 -0.597 H 5.430 -0.995 1.024[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.8601 -1.5876 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 -0.2493 0.0183 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.3749 0.6689 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5255 0.3135 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5055 1.3581 -0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 0.7770 -0.3749 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0377 0.0810 0.8123 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0194 -0.1678 1.4930 O 0 0 0 0 0 1 0 0 0 0 0 0 0.3228 -0.3297 1.1903 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5231 -0.9655 2.4069 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8104 -1.3474 2.7882 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8898 -1.0996 1.9661 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7259 -0.4568 0.7228 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4165 -0.0688 0.3376 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1924 0.5820 -0.9071 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2298 0.8517 -1.7617 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5437 0.4797 -1.3996 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5731 0.7567 -2.2482 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8427 0.4499 -1.9927 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1646 -0.1884 -0.8050 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1652 -0.4974 0.0988 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8233 -0.1715 -0.1721 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1724 1.0146 -1.3040 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4049 1.5486 -2.3565 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.0379 -2.2600 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5371 -1.5062 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3974 -1.9558 0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6241 -0.3588 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9359 1.6322 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8388 0.2375 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1157 0.7888 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0162 -0.5151 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2346 0.7600 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3563 2.0849 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8485 1.8791 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 -1.1550 3.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -1.8419 3.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 -1.4072 2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 1.3528 -2.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 1.2261 -3.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5787 0.7203 -2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1978 -0.4380 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4298 -0.9954 1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 4 1 0 2 28 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 5 1 0 4 32 1 0 4 33 1 0 5 6 1 0 5 34 1 0 5 35 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 39 1 0 17 18 1 0 17 22 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 22 1 0 21 43 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.860068 -1.587570 -0.300048 0 M V30 2 N -4.305987 -0.249323 0.018319 0 VAL=4 M V30 3 C -5.374932 0.668871 0.481714 0 M V30 4 C -3.525536 0.313526 -1.128941 0 M V30 5 C -2.505485 1.358073 -0.667872 0 M V30 6 N -1.185174 0.776983 -0.374890 0 M V30 7 C -1.037744 0.080987 0.812258 0 VAL=3 M V30 8 O -2.019355 -0.167827 1.492998 0 VAL=1 M V30 9 C 0.322848 -0.329671 1.190273 0 VAL=3 M V30 10 C 0.523113 -0.965475 2.406910 0 VAL=3 M V30 11 C 1.810399 -1.347426 2.788182 0 VAL=3 M V30 12 C 2.889847 -1.099632 1.966119 0 VAL=3 M V30 13 C 2.725898 -0.456832 0.722815 0 VAL=3 M V30 14 C 1.416472 -0.068838 0.337613 0 VAL=3 M V30 15 C 1.192425 0.582009 -0.907089 0 VAL=3 M V30 16 C 2.229819 0.851668 -1.761693 0 VAL=3 M V30 17 C 3.543740 0.479706 -1.399605 0 VAL=3 M V30 18 N 4.573134 0.756710 -2.248230 0 M V30 19 C 5.842733 0.449901 -1.992730 0 VAL=3 M V30 20 C 6.164646 -0.188390 -0.805002 0 VAL=3 M V30 21 C 5.165161 -0.497446 0.098803 0 VAL=3 M V30 22 C 3.823339 -0.171547 -0.172082 0 VAL=3 M V30 23 C -0.172355 1.014621 -1.304020 0 VAL=3 M V30 24 O -0.404894 1.548636 -2.356523 0 VAL=1 M V30 25 H -4.037879 -2.259970 -0.537753 0 M V30 26 H -5.537146 -1.506170 -1.148519 0 M V30 27 H -5.397420 -1.955765 0.572220 0 M V30 28 H -3.624079 -0.358759 0.796836 0 M V30 29 H -4.935887 1.632206 0.732185 0 M V30 30 H -5.838784 0.237455 1.367081 0 M V30 31 H -6.115675 0.788759 -0.307101 0 M V30 32 H -3.016167 -0.515128 -1.625568 0 M V30 33 H -4.234609 0.759954 -1.829725 0 M V30 34 H -2.356308 2.084869 -1.471003 0 M V30 35 H -2.848542 1.879116 0.229513 0 M V30 36 H -0.326689 -1.155003 3.053391 0 M V30 37 H 1.962458 -1.841944 3.740412 0 M V30 38 H 3.876683 -1.407202 2.290143 0 M V30 39 H 2.041742 1.352753 -2.705964 0 M V30 40 H 4.350011 1.226127 -3.121778 0 M V30 41 H 6.578679 0.720339 -2.741898 0 M V30 42 H 7.197753 -0.437958 -0.596610 0 M V30 43 H 5.429814 -0.995392 1.024094 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 28 M V30 8 1 3 29 M V30 9 1 3 30 M V30 10 1 3 31 M V30 11 1 4 5 M V30 12 1 4 32 M V30 13 1 4 33 M V30 14 1 5 6 M V30 15 1 5 34 M V30 16 1 5 35 M V30 17 1 6 7 M V30 18 1 6 23 M V30 19 1 7 8 M V30 20 1 7 9 M V30 21 1 9 10 M V30 22 1 9 14 M V30 23 1 10 11 M V30 24 1 10 36 M V30 25 1 11 12 M V30 26 1 11 37 M V30 27 1 12 13 M V30 28 1 12 38 M V30 29 1 13 14 M V30 30 1 13 22 M V30 31 1 14 15 M V30 32 1 15 16 M V30 33 1 15 23 M V30 34 1 16 17 M V30 35 1 16 39 M V30 36 1 17 18 M V30 37 1 17 22 M V30 38 1 18 19 M V30 39 1 18 40 M V30 40 1 19 20 M V30 41 1 19 41 M V30 42 1 20 21 M V30 43 1 20 42 M V30 44 1 21 22 M V30 45 1 21 43 M V30 46 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

bb6a77faacd69135da44490ec0045384c24387f4c371cd1dbaa9d5a11ebe215f

[H]C1C([H])C2C3C(C1[H])C(O)N(C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H])C(O)C3C([H])C1C2C([H])C([H])C([H])N1[H]

[XYZ] 43 H19 C19 N3 O2 C -4.521 -1.587 -0.554 N -4.278 -0.123 -0.193 C -5.622 0.510 -0.393 C -3.243 0.538 -1.048 C -2.384 1.504 -0.191 N -1.097 0.860 -0.111 C -1.000 -0.151 0.915 O -1.967 -0.739 1.393 C 0.371 -0.265 1.448 C 0.724 -0.492 2.796 C 2.032 -0.870 3.025 C 2.940 -1.003 1.997 C 2.683 -0.597 0.690 C 1.348 -0.242 0.368 C 1.095 0.551 -0.820 C 2.072 0.720 -1.753 C 3.387 0.179 -1.568 N 4.332 0.599 -2.463 C 5.603 0.492 -2.138 C 6.057 -0.127 -0.952 C 5.130 -0.608 -0.052 C 3.710 -0.503 -0.331 C -0.221 1.156 -1.119 O -0.375 1.897 -1.967 H -3.763 -2.082 0.021 H -4.333 -1.870 -1.647 H -5.519 -1.836 -0.302 H -4.029 -0.195 0.825 H -5.615 1.530 0.042 H -6.321 -0.114 0.129 H -5.955 0.459 -1.405 H -2.638 -0.321 -1.285 H -3.924 0.967 -1.785 H -2.373 2.404 -0.801 H -2.809 1.690 0.797 H 0.080 -0.425 3.676 H 2.172 -1.226 4.050 H 3.970 -1.174 2.316 H 1.734 1.411 -2.643 H 3.991 0.835 -3.319 H 6.443 0.681 -2.939 H 7.148 -0.179 -0.739 H 5.527 -0.912 0.925[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.5211 -1.5870 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2782 -0.1226 -0.1932 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.6216 0.5095 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2430 0.5376 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3844 1.5036 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0971 0.8600 -0.1114 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -0.1506 0.9146 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9670 -0.7386 1.3935 O 0 0 0 0 0 1 0 0 0 0 0 0 0.3707 -0.2647 1.4484 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7241 -0.4915 2.7964 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0317 -0.8701 3.0248 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9397 -1.0032 1.9970 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6827 -0.5970 0.6901 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3484 -0.2425 0.3680 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0948 0.5510 -0.8200 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0715 0.7201 -1.7531 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3866 0.1786 -1.5680 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3323 0.5995 -2.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6027 0.4922 -2.1376 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0574 -0.1271 -0.9525 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1300 -0.6079 -0.0517 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7098 -0.5030 -0.3312 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2210 1.1564 -1.1195 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3753 1.8971 -1.9668 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7633 -2.0822 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3326 -1.8698 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5185 -1.8361 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0289 -0.1946 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6146 1.5299 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3208 -0.1141 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9546 0.4590 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6381 -0.3210 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9243 0.9667 -1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3727 2.4044 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8089 1.6897 0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0799 -0.4253 3.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1725 -1.2264 4.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9697 -1.1743 2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 1.4114 -2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9913 0.8355 -3.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4434 0.6811 -2.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1479 -0.1791 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 -0.9120 0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 4 1 0 2 28 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 5 1 0 4 32 1 0 4 33 1 0 5 6 1 0 5 34 1 0 5 35 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 39 1 0 17 18 1 0 17 22 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 22 1 0 21 43 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.521092 -1.587020 -0.553910 0 M V30 2 N -4.278186 -0.122613 -0.193199 0 VAL=4 M V30 3 C -5.621641 0.509528 -0.393276 0 M V30 4 C -3.242957 0.537584 -1.047691 0 M V30 5 C -2.384388 1.503573 -0.190991 0 M V30 6 N -1.097052 0.859981 -0.111402 0 M V30 7 C -1.000268 -0.150567 0.914619 0 VAL=3 M V30 8 O -1.967030 -0.738624 1.393470 0 VAL=1 M V30 9 C 0.370713 -0.264732 1.448440 0 VAL=3 M V30 10 C 0.724148 -0.491513 2.796409 0 VAL=3 M V30 11 C 2.031662 -0.870142 3.024847 0 VAL=3 M V30 12 C 2.939687 -1.003233 1.996967 0 VAL=3 M V30 13 C 2.682692 -0.596999 0.690128 0 VAL=3 M V30 14 C 1.348414 -0.242459 0.368035 0 VAL=3 M V30 15 C 1.094814 0.551050 -0.820030 0 VAL=3 M V30 16 C 2.071502 0.720109 -1.753115 0 VAL=3 M V30 17 C 3.386624 0.178573 -1.568040 0 VAL=3 M V30 18 N 4.332279 0.599479 -2.462973 0 M V30 19 C 5.602653 0.492210 -2.137573 0 VAL=3 M V30 20 C 6.057388 -0.127072 -0.952463 0 VAL=3 M V30 21 C 5.130034 -0.607872 -0.051667 0 VAL=3 M V30 22 C 3.709838 -0.502994 -0.331207 0 VAL=3 M V30 23 C -0.220959 1.156397 -1.119461 0 VAL=3 M V30 24 O -0.375304 1.897146 -1.966754 0 VAL=1 M V30 25 H -3.763328 -2.082170 0.021194 0 M V30 26 H -4.332554 -1.869838 -1.647395 0 M V30 27 H -5.518541 -1.836103 -0.302306 0 M V30 28 H -4.028906 -0.194605 0.825014 0 M V30 29 H -5.614600 1.529856 0.041827 0 M V30 30 H -6.320754 -0.114084 0.128745 0 M V30 31 H -5.954592 0.459018 -1.404501 0 M V30 32 H -2.638070 -0.321049 -1.284831 0 M V30 33 H -3.924304 0.966728 -1.784504 0 M V30 34 H -2.372718 2.404385 -0.800687 0 M V30 35 H -2.808871 1.689664 0.797409 0 M V30 36 H 0.079905 -0.425284 3.676494 0 M V30 37 H 2.172460 -1.226368 4.050387 0 M V30 38 H 3.969651 -1.174256 2.315631 0 M V30 39 H 1.733721 1.411447 -2.643042 0 M V30 40 H 3.991341 0.835455 -3.318547 0 M V30 41 H 6.443351 0.681112 -2.938972 0 M V30 42 H 7.147866 -0.179096 -0.738920 0 M V30 43 H 5.526940 -0.912044 0.924913 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 28 M V30 8 1 3 29 M V30 9 1 3 30 M V30 10 1 3 31 M V30 11 1 4 5 M V30 12 1 4 32 M V30 13 1 4 33 M V30 14 1 5 6 M V30 15 1 5 34 M V30 16 1 5 35 M V30 17 1 6 7 M V30 18 1 6 23 M V30 19 1 7 8 M V30 20 1 7 9 M V30 21 1 9 10 M V30 22 1 9 14 M V30 23 1 10 11 M V30 24 1 10 36 M V30 25 1 11 12 M V30 26 1 11 37 M V30 27 1 12 13 M V30 28 1 12 38 M V30 29 1 13 14 M V30 30 1 13 22 M V30 31 1 14 15 M V30 32 1 15 16 M V30 33 1 15 23 M V30 34 1 16 17 M V30 35 1 16 39 M V30 36 1 17 18 M V30 37 1 17 22 M V30 38 1 18 19 M V30 39 1 18 40 M V30 40 1 19 20 M V30 41 1 19 41 M V30 42 1 20 21 M V30 43 1 20 42 M V30 44 1 21 22 M V30 45 1 21 43 M V30 46 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

e3b7b87088c5e0032ce04a0e68c0195994c3c9f2af7429767aacc192594fb349

[H]C1C([H])C2C3C(C1[H])C(O)N(C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H])C(O)C3C([H])C1C2C([H])C([H])C([H])N1[H]

[XYZ] 43 H19 C19 N3 O2 C -4.577 -1.824 -0.448 N -4.136 -0.415 -0.178 C -5.241 0.544 0.044 C -3.246 0.179 -1.311 C -2.505 1.430 -0.724 N -1.214 1.009 -0.146 C -1.031 0.530 1.211 O -1.995 0.397 1.876 C 0.413 -0.020 1.403 C 0.550 -0.968 2.421 C 1.696 -1.760 2.561 C 2.834 -1.251 1.948 C 2.764 -0.401 0.734 C 1.455 0.196 0.451 C 1.144 0.931 -0.696 C 2.182 1.355 -1.481 C 3.521 0.807 -1.318 N 4.597 1.160 -2.066 C 5.697 0.390 -2.074 C 5.865 -0.713 -1.231 C 5.006 -0.903 -0.171 C 3.774 -0.178 -0.262 C -0.256 0.928 -1.198 O -0.547 0.570 -2.308 H -3.709 -2.384 -0.587 H -5.180 -1.949 -1.330 H -4.973 -2.258 0.445 H -3.666 -0.536 0.661 H -4.664 1.454 0.250 H -5.926 0.324 0.747 H -5.859 0.742 -0.904 H -2.801 -0.591 -1.866 H -4.034 0.567 -1.993 H -2.343 2.090 -1.577 H -3.116 2.111 -0.081 H -0.399 -1.316 2.976 H 1.925 -2.531 3.302 H 3.798 -1.633 2.256 H 2.042 2.060 -2.335 H 4.535 1.939 -2.708 H 6.507 0.770 -2.700 H 6.827 -1.237 -1.308 H 5.307 -1.541 0.668[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.5766 -1.8240 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1360 -0.4152 -0.1777 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.2415 0.5444 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2461 0.1791 -1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5051 1.4297 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2141 1.0094 -0.1465 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 0.5298 1.2110 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9953 0.3966 1.8763 O 0 0 0 0 0 1 0 0 0 0 0 0 0.4132 -0.0204 1.4028 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5503 -0.9679 2.4213 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6955 -1.7605 2.5605 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8342 -1.2506 1.9478 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7637 -0.4007 0.7341 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4554 0.1956 0.4512 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1439 0.9308 -0.6956 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1820 1.3546 -1.4807 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5214 0.8072 -1.3180 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5975 1.1604 -2.0657 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6972 0.3899 -2.0744 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8653 -0.7131 -1.2311 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0059 -0.9032 -0.1715 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7739 -0.1776 -0.2615 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2557 0.9281 -1.1984 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5469 0.5705 -2.3080 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7088 -2.3845 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1799 -1.9487 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9735 -2.2585 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 -0.5364 0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6639 1.4540 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9258 0.3245 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8589 0.7420 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8012 -0.5913 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0345 0.5667 -1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3434 2.0896 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1157 2.1115 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3994 -1.3160 2.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9246 -2.5312 3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 -1.6332 2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 2.0605 -2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5347 1.9392 -2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5074 0.7702 -2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8274 -1.2369 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3066 -1.5412 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 4 1 0 2 28 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 5 1 0 4 32 1 0 4 33 1 0 5 6 1 0 5 34 1 0 5 35 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 39 1 0 17 18 1 0 17 22 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 22 1 0 21 43 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.576604 -1.823969 -0.447956 0 M V30 2 N -4.136010 -0.415249 -0.177718 0 VAL=4 M V30 3 C -5.241465 0.544369 0.044085 0 M V30 4 C -3.246079 0.179063 -1.310639 0 M V30 5 C -2.505117 1.429667 -0.724032 0 M V30 6 N -1.214061 1.009430 -0.146495 0 M V30 7 C -1.030861 0.529837 1.211043 0 VAL=3 M V30 8 O -1.995345 0.396599 1.876265 0 VAL=1 M V30 9 C 0.413238 -0.020356 1.402763 0 VAL=3 M V30 10 C 0.550289 -0.967914 2.421341 0 VAL=3 M V30 11 C 1.695542 -1.760469 2.560543 0 VAL=3 M V30 12 C 2.834162 -1.250597 1.947838 0 VAL=3 M V30 13 C 2.763675 -0.400677 0.734077 0 VAL=3 M V30 14 C 1.455442 0.195584 0.451161 0 VAL=3 M V30 15 C 1.143946 0.930811 -0.695626 0 VAL=3 M V30 16 C 2.181961 1.354592 -1.480746 0 VAL=3 M V30 17 C 3.521407 0.807151 -1.318013 0 VAL=3 M V30 18 N 4.597493 1.160431 -2.065694 0 M V30 19 C 5.697222 0.389910 -2.074423 0 VAL=3 M V30 20 C 5.865313 -0.713122 -1.231101 0 VAL=3 M V30 21 C 5.005885 -0.903188 -0.171451 0 VAL=3 M V30 22 C 3.773887 -0.177626 -0.261538 0 VAL=3 M V30 23 C -0.255665 0.928142 -1.198435 0 VAL=3 M V30 24 O -0.546905 0.570471 -2.308020 0 VAL=1 M V30 25 H -3.708840 -2.384478 -0.586908 0 M V30 26 H -5.179890 -1.948698 -1.329737 0 M V30 27 H -4.973468 -2.258484 0.445192 0 M V30 28 H -3.666018 -0.536421 0.660887 0 M V30 29 H -4.663875 1.453963 0.250122 0 M V30 30 H -5.925755 0.324460 0.746834 0 M V30 31 H -5.858863 0.742028 -0.903788 0 M V30 32 H -2.801183 -0.591315 -1.865584 0 M V30 33 H -4.034489 0.566745 -1.992651 0 M V30 34 H -2.343420 2.089611 -1.576502 0 M V30 35 H -3.115701 2.111492 -0.080639 0 M V30 36 H -0.399372 -1.316040 2.976314 0 M V30 37 H 1.924618 -2.531180 3.301702 0 M V30 38 H 3.797567 -1.633232 2.256255 0 M V30 39 H 2.041589 2.060483 -2.334561 0 M V30 40 H 4.534656 1.939248 -2.708228 0 M V30 41 H 6.507391 0.770241 -2.700330 0 M V30 42 H 6.827368 -1.236868 -1.308097 0 M V30 43 H 5.306569 -1.541154 0.667675 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 28 M V30 8 1 3 29 M V30 9 1 3 30 M V30 10 1 3 31 M V30 11 1 4 5 M V30 12 1 4 32 M V30 13 1 4 33 M V30 14 1 5 6 M V30 15 1 5 34 M V30 16 1 5 35 M V30 17 1 6 7 M V30 18 1 6 23 M V30 19 1 7 8 M V30 20 1 7 9 M V30 21 1 9 10 M V30 22 1 9 14 M V30 23 1 10 11 M V30 24 1 10 36 M V30 25 1 11 12 M V30 26 1 11 37 M V30 27 1 12 13 M V30 28 1 12 38 M V30 29 1 13 14 M V30 30 1 13 22 M V30 31 1 14 15 M V30 32 1 15 16 M V30 33 1 15 23 M V30 34 1 16 17 M V30 35 1 16 39 M V30 36 1 17 18 M V30 37 1 17 22 M V30 38 1 18 19 M V30 39 1 18 40 M V30 40 1 19 20 M V30 41 1 19 41 M V30 42 1 20 21 M V30 43 1 20 42 M V30 44 1 21 22 M V30 45 1 21 43 M V30 46 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

9d5af0b1a34e56014d346cd4a00895e5d46d983e4accaf0849845778479f0504

[H]C1C([H])C2C3C(C1[H])C(O)N(C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H])C(O)C3C([H])C1C2C([H])C([H])C([H])N1[H]

[XYZ] 43 H19 C19 N3 O2 C -5.027 -1.442 -0.542 N -4.360 -0.240 -0.007 C -5.337 0.738 0.418 C -3.418 0.262 -1.033 C -2.522 1.369 -0.429 N -1.201 0.820 -0.199 C -0.954 0.127 0.884 O -1.953 -0.207 1.512 C 0.354 -0.333 1.177 C 0.509 -1.301 2.194 C 1.857 -1.628 2.511 C 2.953 -1.078 1.888 C 2.784 -0.209 0.806 C 1.475 0.236 0.412 C 1.243 0.802 -0.883 C 2.219 0.702 -1.894 C 3.477 0.165 -1.492 N 4.522 0.131 -2.356 C 5.797 0.310 -1.987 C 6.117 0.288 -0.646 C 5.218 -0.025 0.295 C 3.884 0.043 -0.106 C -0.181 1.127 -1.170 O -0.544 1.356 -2.358 H -4.313 -2.242 -0.848 H -5.608 -1.323 -1.479 H -5.679 -1.744 0.338 H -3.833 -0.528 0.879 H -4.821 1.259 1.228 H -6.143 0.209 0.885 H -5.609 1.453 -0.350 H -2.735 -0.550 -1.339 H -4.178 0.496 -1.843 H -2.325 2.098 -1.268 H -3.005 1.802 0.400 H -0.420 -1.767 2.502 H 2.035 -2.196 3.422 H 3.897 -1.533 1.904 H 2.013 1.028 -2.928 H 4.422 -0.158 -3.334 H 6.476 0.412 -2.822 H 7.102 0.586 -0.287 H 5.452 -0.117 1.356[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -5.0271 -1.4416 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3597 -0.2401 -0.0073 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.3367 0.7383 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4182 0.2616 -1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 1.3688 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 0.8197 -0.1992 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 0.1268 0.8841 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9526 -0.2074 1.5117 O 0 0 0 0 0 1 0 0 0 0 0 0 0.3543 -0.3329 1.1774 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5086 -1.3010 2.1944 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8566 -1.6278 2.5108 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9531 -1.0779 1.8877 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7838 -0.2087 0.8064 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4751 0.2362 0.4124 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2429 0.8019 -0.8833 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2189 0.7023 -1.8937 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4773 0.1655 -1.4924 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5225 0.1306 -2.3557 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7970 0.3098 -1.9874 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1174 0.2884 -0.6465 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2179 -0.0251 0.2949 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8837 0.0429 -0.1061 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1807 1.1273 -1.1703 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5440 1.3560 -2.3580 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.3129 -2.2416 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6081 -1.3229 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6790 -1.7441 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8328 -0.5277 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8213 1.2587 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1426 0.2086 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6089 1.4533 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7353 -0.5497 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1785 0.4961 -1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3252 2.0983 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0047 1.8017 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4196 -1.7665 2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 -2.1957 3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -1.5335 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0133 1.0278 -2.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 -0.1575 -3.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4756 0.4118 -2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1025 0.5861 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4517 -0.1174 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 4 1 0 2 28 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 5 1 0 4 32 1 0 4 33 1 0 5 6 1 0 5 34 1 0 5 35 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 39 1 0 17 18 1 0 17 22 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 22 1 0 21 43 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.027058 -1.441569 -0.542255 0 M V30 2 N -4.359733 -0.240055 -0.007302 0 VAL=4 M V30 3 C -5.336697 0.738258 0.417896 0 M V30 4 C -3.418211 0.261550 -1.032665 0 M V30 5 C -2.522045 1.368761 -0.428941 0 M V30 6 N -1.200865 0.819732 -0.199206 0 M V30 7 C -0.954187 0.126761 0.884065 0 VAL=3 M V30 8 O -1.952601 -0.207391 1.511701 0 VAL=1 M V30 9 C 0.354272 -0.332946 1.177354 0 VAL=3 M V30 10 C 0.508608 -1.300994 2.194433 0 VAL=3 M V30 11 C 1.856578 -1.627837 2.510822 0 VAL=3 M V30 12 C 2.953129 -1.077887 1.887688 0 VAL=3 M V30 13 C 2.783798 -0.208720 0.806448 0 VAL=3 M V30 14 C 1.475101 0.236152 0.412390 0 VAL=3 M V30 15 C 1.242946 0.801870 -0.883287 0 VAL=3 M V30 16 C 2.218868 0.702300 -1.893685 0 VAL=3 M V30 17 C 3.477255 0.165495 -1.492368 0 VAL=3 M V30 18 N 4.522476 0.130599 -2.355740 0 M V30 19 C 5.797033 0.309767 -1.987442 0 VAL=3 M V30 20 C 6.117437 0.288437 -0.646490 0 VAL=3 M V30 21 C 5.217869 -0.025054 0.294937 0 VAL=3 M V30 22 C 3.883711 0.042854 -0.106056 0 VAL=3 M V30 23 C -0.180699 1.127250 -1.170330 0 VAL=3 M V30 24 O -0.544001 1.356039 -2.358032 0 VAL=1 M V30 25 H -4.312890 -2.241590 -0.848040 0 M V30 26 H -5.608087 -1.322921 -1.478858 0 M V30 27 H -5.678954 -1.744065 0.338372 0 M V30 28 H -3.832787 -0.527684 0.878649 0 M V30 29 H -4.821346 1.258722 1.228289 0 M V30 30 H -6.142599 0.208648 0.885115 0 M V30 31 H -5.608940 1.453252 -0.349950 0 M V30 32 H -2.735266 -0.549721 -1.339210 0 M V30 33 H -4.178457 0.496103 -1.842770 0 M V30 34 H -2.325204 2.098334 -1.267807 0 M V30 35 H -3.004668 1.801696 0.399824 0 M V30 36 H -0.419583 -1.766519 2.501615 0 M V30 37 H 2.034550 -2.195678 3.422400 0 M V30 38 H 3.897081 -1.533480 1.903865 0 M V30 39 H 2.013271 1.027817 -2.928457 0 M V30 40 H 4.421784 -0.157526 -3.334250 0 M V30 41 H 6.475558 0.411796 -2.821928 0 M V30 42 H 7.102478 0.586143 -0.286754 0 M V30 43 H 5.451668 -0.117436 1.355710 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 28 M V30 8 1 3 29 M V30 9 1 3 30 M V30 10 1 3 31 M V30 11 1 4 5 M V30 12 1 4 32 M V30 13 1 4 33 M V30 14 1 5 6 M V30 15 1 5 34 M V30 16 1 5 35 M V30 17 1 6 7 M V30 18 1 6 23 M V30 19 1 7 8 M V30 20 1 7 9 M V30 21 1 9 10 M V30 22 1 9 14 M V30 23 1 10 11 M V30 24 1 10 36 M V30 25 1 11 12 M V30 26 1 11 37 M V30 27 1 12 13 M V30 28 1 12 38 M V30 29 1 13 14 M V30 30 1 13 22 M V30 31 1 14 15 M V30 32 1 15 16 M V30 33 1 15 23 M V30 34 1 16 17 M V30 35 1 16 39 M V30 36 1 17 18 M V30 37 1 17 22 M V30 38 1 18 19 M V30 39 1 18 40 M V30 40 1 19 20 M V30 41 1 19 41 M V30 42 1 20 21 M V30 43 1 20 42 M V30 44 1 21 22 M V30 45 1 21 43 M V30 46 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

7c3bc9b6f805a88aef5ed0bfaafaab4f880cd40a27cb8c07e111296273576bcb

[H]C1C([H])C2C3C(C1[H])C(O)N(C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H])C(O)C3C([H])C1C2C([H])C([H])C([H])N1[H]

[XYZ] 43 H19 C19 N3 O2 C -4.864 -1.583 -0.360 N -4.301 -0.262 0.016 C -5.359 0.652 0.517 C -3.528 0.325 -1.125 C -2.506 1.372 -0.664 N -1.181 0.792 -0.365 C -1.035 0.100 0.821 O -2.017 -0.137 1.508 C 0.321 -0.331 1.195 C 0.521 -0.971 2.411 C 1.807 -1.355 2.789 C 2.888 -1.100 1.973 C 2.722 -0.447 0.730 C 1.409 -0.070 0.340 C 1.187 0.580 -0.909 C 2.229 0.852 -1.764 C 3.546 0.473 -1.393 N 4.575 0.764 -2.240 C 5.843 0.454 -1.997 C 6.170 -0.191 -0.817 C 5.170 -0.498 0.092 C 3.829 -0.168 -0.164 C -0.178 1.000 -1.313 O -0.419 1.507 -2.375 H -4.043 -2.259 -0.589 H -5.520 -1.472 -1.217 H -5.426 -1.971 0.487 H -3.615 -0.405 0.782 H -4.897 1.603 0.792 H -5.811 0.202 1.407 H -6.097 0.814 -0.265 H -3.008 -0.490 -1.633 H -4.253 0.766 -1.809 H -2.365 2.102 -1.465 H -2.848 1.875 0.238 H -0.327 -1.141 3.057 H 1.952 -1.862 3.735 H 3.869 -1.409 2.296 H 2.053 1.347 -2.710 H 4.351 1.223 -3.117 H 6.569 0.713 -2.757 H 7.202 -0.452 -0.631 H 5.456 -0.982 1.020[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.8645 -1.5829 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3005 -0.2619 0.0160 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.3592 0.6518 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5276 0.3249 -1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5062 1.3718 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 0.7920 -0.3654 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0353 0.1000 0.8208 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0173 -0.1366 1.5083 O 0 0 0 0 0 1 0 0 0 0 0 0 0.3212 -0.3314 1.1947 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5212 -0.9709 2.4108 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8065 -1.3554 2.7886 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8876 -1.0999 1.9729 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7224 -0.4471 0.7302 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4085 -0.0698 0.3398 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1868 0.5796 -0.9094 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2293 0.8520 -1.7637 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5458 0.4725 -1.3927 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5753 0.7640 -2.2401 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8433 0.4545 -1.9972 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1702 -0.1909 -0.8166 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1701 -0.4979 0.0925 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8288 -0.1680 -0.1641 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1781 1.0003 -1.3134 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4194 1.5068 -2.3754 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.0429 -2.2592 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5205 -1.4724 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4255 -1.9714 0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6155 -0.4053 0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8973 1.6030 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8110 0.2024 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0973 0.8139 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0079 -0.4902 -1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2529 0.7657 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 2.1021 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 1.8745 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3272 -1.1411 3.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 -1.8616 3.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8693 -1.4091 2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 1.3473 -2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 1.2233 -3.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5694 0.7131 -2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2018 -0.4517 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4557 -0.9816 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 4 1 0 2 28 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 5 1 0 4 32 1 0 4 33 1 0 5 6 1 0 5 34 1 0 5 35 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 39 1 0 17 18 1 0 17 22 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 22 1 0 21 43 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.864470 -1.582901 -0.360104 0 M V30 2 N -4.300534 -0.261902 0.016005 0 VAL=4 M V30 3 C -5.359164 0.651804 0.517011 0 M V30 4 C -3.527591 0.324865 -1.124963 0 M V30 5 C -2.506165 1.371833 -0.664298 0 M V30 6 N -1.180981 0.791972 -0.365378 0 M V30 7 C -1.035269 0.099991 0.820785 0 VAL=3 M V30 8 O -2.017338 -0.136603 1.508339 0 VAL=1 M V30 9 C 0.321240 -0.331398 1.194719 0 VAL=3 M V30 10 C 0.521172 -0.970886 2.410752 0 VAL=3 M V30 11 C 1.806548 -1.355432 2.788574 0 VAL=3 M V30 12 C 2.887602 -1.099851 1.972911 0 VAL=3 M V30 13 C 2.722400 -0.447123 0.730195 0 VAL=3 M V30 14 C 1.408508 -0.069842 0.339829 0 VAL=3 M V30 15 C 1.186771 0.579589 -0.909385 0 VAL=3 M V30 16 C 2.229309 0.852016 -1.763726 0 VAL=3 M V30 17 C 3.545754 0.472514 -1.392659 0 VAL=3 M V30 18 N 4.575250 0.764014 -2.240095 0 M V30 19 C 5.843347 0.454478 -1.997153 0 VAL=3 M V30 20 C 6.170236 -0.190913 -0.816619 0 VAL=3 M V30 21 C 5.170139 -0.497879 0.092457 0 VAL=3 M V30 22 C 3.828765 -0.167957 -0.164149 0 VAL=3 M V30 23 C -0.178075 1.000271 -1.313401 0 VAL=3 M V30 24 O -0.419359 1.506840 -2.375431 0 VAL=1 M V30 25 H -4.042948 -2.259247 -0.588944 0 M V30 26 H -5.520457 -1.472433 -1.216928 0 M V30 27 H -5.425503 -1.971396 0.487298 0 M V30 28 H -3.615468 -0.405303 0.782165 0 M V30 29 H -4.897315 1.603026 0.792018 0 M V30 30 H -5.810976 0.202411 1.406679 0 M V30 31 H -6.097251 0.813926 -0.265018 0 M V30 32 H -3.007904 -0.490152 -1.633365 0 M V30 33 H -4.252896 0.765688 -1.808516 0 M V30 34 H -2.364841 2.102084 -1.465089 0 M V30 35 H -2.847957 1.874521 0.237662 0 M V30 36 H -0.327222 -1.141075 3.056966 0 M V30 37 H 1.952131 -1.861577 3.734959 0 M V30 38 H 3.869317 -1.409054 2.295717 0 M V30 39 H 2.052739 1.347343 -2.709608 0 M V30 40 H 4.350738 1.223318 -3.116617 0 M V30 41 H 6.569370 0.713110 -2.756700 0 M V30 42 H 7.201782 -0.451659 -0.631156 0 M V30 43 H 5.455652 -0.981620 1.019520 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 28 M V30 8 1 3 29 M V30 9 1 3 30 M V30 10 1 3 31 M V30 11 1 4 5 M V30 12 1 4 32 M V30 13 1 4 33 M V30 14 1 5 6 M V30 15 1 5 34 M V30 16 1 5 35 M V30 17 1 6 7 M V30 18 1 6 23 M V30 19 1 7 8 M V30 20 1 7 9 M V30 21 1 9 10 M V30 22 1 9 14 M V30 23 1 10 11 M V30 24 1 10 36 M V30 25 1 11 12 M V30 26 1 11 37 M V30 27 1 12 13 M V30 28 1 12 38 M V30 29 1 13 14 M V30 30 1 13 22 M V30 31 1 14 15 M V30 32 1 15 16 M V30 33 1 15 23 M V30 34 1 16 17 M V30 35 1 16 39 M V30 36 1 17 18 M V30 37 1 17 22 M V30 38 1 18 19 M V30 39 1 18 40 M V30 40 1 19 20 M V30 41 1 19 41 M V30 42 1 20 21 M V30 43 1 20 42 M V30 44 1 21 22 M V30 45 1 21 43 M V30 46 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

fbdc3426d1048c78c0ef57e48c01fa0911f7e76d1be219732959e17eb632e2f7

[H]C1C([H])C2C3C(C1[H])C(O)N(C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H])C(O)C3C([H])C1C2C([H])C([H])C([H])N1[H]

[XYZ] 43 H19 C19 N3 O2 C -4.876 -1.578 -0.625 N -4.323 -0.270 -0.053 C -5.341 0.571 0.700 C -3.664 0.496 -1.153 C -2.506 1.369 -0.582 N -1.233 0.650 -0.410 C -1.054 -0.040 0.772 O -1.986 -0.321 1.487 C 0.336 -0.308 1.200 C 0.548 -0.826 2.475 C 1.837 -1.164 2.891 C 2.885 -0.996 2.014 C 2.732 -0.433 0.755 C 1.429 -0.055 0.332 C 1.213 0.529 -0.930 C 2.277 0.761 -1.795 C 3.550 0.406 -1.416 N 4.545 0.657 -2.289 C 5.811 0.326 -2.083 C 6.150 -0.165 -0.832 C 5.187 -0.411 0.148 C 3.837 -0.184 -0.163 C -0.166 0.972 -1.305 O -0.356 1.736 -2.243 H -4.026 -2.155 -1.129 H -5.652 -1.304 -1.394 H -5.268 -2.116 0.256 H -3.581 -0.537 0.622 H -4.808 1.411 1.152 H -5.751 -0.083 1.494 H -6.121 1.022 0.001 H -3.308 -0.270 -1.920 H -4.408 1.121 -1.681 H -2.326 2.129 -1.382 H -2.755 1.844 0.366 H -0.328 -0.933 3.146 H 2.044 -1.521 3.907 H 3.849 -1.351 2.412 H 2.046 1.239 -2.727 H 4.290 1.162 -3.155 H 6.518 0.546 -2.863 H 7.199 -0.468 -0.638 H 5.435 -0.797 1.131[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.8757 -1.5776 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3226 -0.2699 -0.0525 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.3415 0.5714 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 0.4962 -1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 1.3687 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 0.6501 -0.4096 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0538 -0.0401 0.7724 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9863 -0.3210 1.4871 O 0 0 0 0 0 1 0 0 0 0 0 0 0.3357 -0.3077 1.2004 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5480 -0.8264 2.4753 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8373 -1.1644 2.8915 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8854 -0.9957 2.0142 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7316 -0.4331 0.7548 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4286 -0.0552 0.3316 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2132 0.5292 -0.9304 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2768 0.7612 -1.7953 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5497 0.4065 -1.4163 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5450 0.6568 -2.2891 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8106 0.3258 -2.0831 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1499 -0.1647 -0.8317 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1866 -0.4113 0.1479 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8365 -0.1840 -0.1629 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1658 0.9724 -1.3049 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3561 1.7362 -2.2430 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.0262 -2.1545 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6522 -1.3044 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2684 -2.1157 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5808 -0.5366 0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8079 1.4112 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7510 -0.0835 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1206 1.0223 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3084 -0.2699 -1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4084 1.1208 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 2.1288 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7554 1.8441 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3285 -0.9329 3.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 -1.5213 3.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8492 -1.3514 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 1.2390 -2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2898 1.1623 -3.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5180 0.5464 -2.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1994 -0.4675 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4346 -0.7975 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 4 1 0 2 28 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 5 1 0 4 32 1 0 4 33 1 0 5 6 1 0 5 34 1 0 5 35 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 39 1 0 17 18 1 0 17 22 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 22 1 0 21 43 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.875724 -1.577590 -0.624622 0 M V30 2 N -4.322600 -0.269866 -0.052530 0 VAL=4 M V30 3 C -5.341497 0.571398 0.699557 0 M V30 4 C -3.664017 0.496199 -1.152654 0 M V30 5 C -2.505655 1.368673 -0.582336 0 M V30 6 N -1.233229 0.650130 -0.409613 0 M V30 7 C -1.053761 -0.040053 0.772420 0 VAL=3 M V30 8 O -1.986260 -0.320974 1.487094 0 VAL=1 M V30 9 C 0.335683 -0.307747 1.200364 0 VAL=3 M V30 10 C 0.547975 -0.826415 2.475311 0 VAL=3 M V30 11 C 1.837285 -1.164438 2.891481 0 VAL=3 M V30 12 C 2.885432 -0.995699 2.014166 0 VAL=3 M V30 13 C 2.731568 -0.433075 0.754825 0 VAL=3 M V30 14 C 1.428605 -0.055222 0.331577 0 VAL=3 M V30 15 C 1.213215 0.529169 -0.930374 0 VAL=3 M V30 16 C 2.276810 0.761218 -1.795305 0 VAL=3 M V30 17 C 3.549678 0.406479 -1.416329 0 VAL=3 M V30 18 N 4.545041 0.656783 -2.289147 0 M V30 19 C 5.810640 0.325820 -2.083149 0 VAL=3 M V30 20 C 6.149933 -0.164708 -0.831654 0 VAL=3 M V30 21 C 5.186596 -0.411288 0.147905 0 VAL=3 M V30 22 C 3.836538 -0.184043 -0.162902 0 VAL=3 M V30 23 C -0.165784 0.972429 -1.304911 0 VAL=3 M V30 24 O -0.356094 1.736180 -2.243036 0 VAL=1 M V30 25 H -4.026184 -2.154508 -1.129498 0 M V30 26 H -5.652237 -1.304367 -1.393515 0 M V30 27 H -5.268395 -2.115660 0.256026 0 M V30 28 H -3.580820 -0.536592 0.621587 0 M V30 29 H -4.807920 1.411208 1.151852 0 M V30 30 H -5.750978 -0.083481 1.493808 0 M V30 31 H -6.120609 1.022298 0.001086 0 M V30 32 H -3.308418 -0.269881 -1.920207 0 M V30 33 H -4.408375 1.120762 -1.680887 0 M V30 34 H -2.325956 2.128826 -1.381790 0 M V30 35 H -2.755445 1.844117 0.365925 0 M V30 36 H -0.328470 -0.932886 3.145720 0 M V30 37 H 2.044297 -1.521299 3.907211 0 M V30 38 H 3.849182 -1.351365 2.412416 0 M V30 39 H 2.046043 1.238978 -2.726558 0 M V30 40 H 4.289813 1.162271 -3.154708 0 M V30 41 H 6.517955 0.546362 -2.862977 0 M V30 42 H 7.199398 -0.467511 -0.638338 0 M V30 43 H 5.434561 -0.797464 1.130757 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 28 M V30 8 1 3 29 M V30 9 1 3 30 M V30 10 1 3 31 M V30 11 1 4 5 M V30 12 1 4 32 M V30 13 1 4 33 M V30 14 1 5 6 M V30 15 1 5 34 M V30 16 1 5 35 M V30 17 1 6 7 M V30 18 1 6 23 M V30 19 1 7 8 M V30 20 1 7 9 M V30 21 1 9 10 M V30 22 1 9 14 M V30 23 1 10 11 M V30 24 1 10 36 M V30 25 1 11 12 M V30 26 1 11 37 M V30 27 1 12 13 M V30 28 1 12 38 M V30 29 1 13 14 M V30 30 1 13 22 M V30 31 1 14 15 M V30 32 1 15 16 M V30 33 1 15 23 M V30 34 1 16 17 M V30 35 1 16 39 M V30 36 1 17 18 M V30 37 1 17 22 M V30 38 1 18 19 M V30 39 1 18 40 M V30 40 1 19 20 M V30 41 1 19 41 M V30 42 1 20 21 M V30 43 1 20 42 M V30 44 1 21 22 M V30 45 1 21 43 M V30 46 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

3e7f5c47766d4a8dea87cca985edd699a117110e497ebc636777121d9d4a6aaa

[H].[H]C1C([H])C2C3C(C1[H])C(O)N(C([H])([H])C([H])([H])N([H])(C([H])[H])C([H])([H])[H])C(O)C3C([H])C1C2C([H])C([H])C([H])N1[H]

[XYZ] 43 H19 C19 N3 O2 C -4.299 -1.848 -0.305 N -4.209 -0.334 -0.132 C -5.576 0.362 0.109 C -3.448 0.366 -1.229 C -2.613 1.501 -0.556 N -1.209 1.006 -0.254 C -1.038 0.295 0.957 O -2.014 -0.060 1.641 C 0.403 -0.106 1.346 C 0.618 -0.744 2.534 C 1.879 -1.277 2.861 C 2.882 -1.251 1.902 C 2.685 -0.558 0.650 C 1.454 0.066 0.398 C 1.132 0.715 -0.864 C 2.155 0.971 -1.702 C 3.454 0.485 -1.466 N 4.560 0.865 -2.170 C 5.790 0.289 -2.021 C 6.075 -0.481 -0.908 C 4.995 -0.843 -0.032 C 3.739 -0.325 -0.309 C -0.252 1.147 -1.187 O -0.425 1.563 -2.332 H -3.202 -2.182 -0.676 H -5.054 -2.064 -1.128 H -4.637 -2.364 0.643 H -3.600 -0.148 0.799 H -5.369 1.432 0.393 H -6.020 -0.103 1.010 H -6.158 0.293 -0.765 H -2.860 -0.376 -1.725 H -4.135 0.730 -2.009 H -2.493 2.351 -1.326 H -3.082 1.963 0.321 H -0.158 -0.886 3.262 H 2.058 -1.886 3.783 H 3.881 -1.665 2.082 H 1.969 1.666 -2.575 H 4.403 1.619 -2.871 H 6.511 0.674 -2.773 H 7.035 -0.949 -0.783 H 5.172 -1.454 0.875[\XYZ]

[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 -4.2994 -1.8478 -0.3050 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2085 -0.3340 -0.1318 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.5756 0.3624 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4477 0.3656 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6128 1.5007 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2095 1.0060 -0.2545 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0385 0.2950 0.9565 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0143 -0.0602 1.6409 O 0 0 0 0 0 1 0 0 0 0 0 0 0.4027 -0.1058 1.3458 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6181 -0.7441 2.5343 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8786 -1.2765 2.8611 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8815 -1.2510 1.9018 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6846 -0.5582 0.6502 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4538 0.0657 0.3982 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1320 0.7146 -0.8643 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1548 0.9706 -1.7018 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4540 0.4855 -1.4655 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5600 0.8650 -2.1698 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7900 0.2889 -2.0211 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0746 -0.4811 -0.9080 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9953 -0.8429 -0.0316 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7389 -0.3251 -0.3092 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2520 1.1471 -1.1870 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4252 1.5629 -2.3318 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.2019 -2.1824 -0.6758 H 0 0 0 0 0 15 0 0 0 0 0 0 -5.0536 -2.0639 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6374 -2.3636 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 -0.1476 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3693 1.4323 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0204 -0.1026 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1575 0.2929 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8604 -0.3756 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1347 0.7299 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4930 2.3505 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0822 1.9633 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1579 -0.8863 3.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 -1.8856 3.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8806 -1.6654 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9687 1.6661 -2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4028 1.6190 -2.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5113 0.6735 -2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0349 -0.9486 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1716 -1.4540 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 4 1 0 2 28 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 5 1 0 4 32 1 0 4 33 1 0 5 6 1 0 5 34 1 0 5 35 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 39 1 0 17 18 1 0 17 22 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 22 1 0 21 43 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.299432 -1.847784 -0.305013 0 VAL=3 M V30 2 N -4.208504 -0.334048 -0.131764 0 VAL=4 M V30 3 C -5.575616 0.362405 0.108781 0 M V30 4 C -3.447745 0.365640 -1.228949 0 M V30 5 C -2.612752 1.500675 -0.556109 0 M V30 6 N -1.209451 1.005969 -0.254470 0 M V30 7 C -1.038478 0.294992 0.956508 0 VAL=3 M V30 8 O -2.014298 -0.060195 1.640881 0 VAL=1 M V30 9 C 0.402740 -0.105831 1.345798 0 VAL=3 M V30 10 C 0.618095 -0.744139 2.534329 0 VAL=3 M V30 11 C 1.878568 -1.276521 2.861136 0 VAL=3 M V30 12 C 2.881542 -1.251038 1.901822 0 VAL=3 M V30 13 C 2.684615 -0.558181 0.650241 0 VAL=3 M V30 14 C 1.453789 0.065682 0.398187 0 VAL=3 M V30 15 C 1.131953 0.714638 -0.864255 0 VAL=3 M V30 16 C 2.154838 0.970577 -1.701806 0 VAL=3 M V30 17 C 3.454048 0.485452 -1.465503 0 VAL=3 M V30 18 N 4.559989 0.864987 -2.169801 0 M V30 19 C 5.790017 0.288931 -2.021066 0 VAL=3 M V30 20 C 6.074610 -0.481065 -0.908047 0 VAL=3 M V30 21 C 4.995288 -0.842855 -0.031571 0 VAL=3 M V30 22 C 3.738903 -0.325125 -0.309246 0 VAL=3 M V30 23 C -0.251993 1.147087 -1.186982 0 VAL=3 M V30 24 O -0.425228 1.562941 -2.331811 0 VAL=1 M V30 25 H -3.201904 -2.182449 -0.675840 0 VAL=-1 M V30 26 H -5.053597 -2.063873 -1.128369 0 M V30 27 H -4.637434 -2.363597 0.643141 0 M V30 28 H -3.599979 -0.147628 0.798503 0 M V30 29 H -5.369284 1.432315 0.392528 0 M V30 30 H -6.020356 -0.102557 1.010215 0 M V30 31 H -6.157525 0.292917 -0.765080 0 M V30 32 H -2.860353 -0.375595 -1.725295 0 M V30 33 H -4.134731 0.729946 -2.009336 0 M V30 34 H -2.492972 2.350544 -1.325512 0 M V30 35 H -3.082226 1.963333 0.320638 0 M V30 36 H -0.157924 -0.886350 3.262353 0 M V30 37 H 2.058408 -1.885588 3.783053 0 M V30 38 H 3.880610 -1.665439 2.081884 0 M V30 39 H 1.968721 1.666150 -2.575454 0 M V30 40 H 4.402763 1.619037 -2.871434 0 M V30 41 H 6.511263 0.673541 -2.773372 0 M V30 42 H 7.034930 -0.948594 -0.783051 0 M V30 43 H 5.171580 -1.453981 0.875479 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 1 27 M V30 4 1 2 3 M V30 5 1 2 4 M V30 6 1 2 28 M V30 7 1 3 29 M V30 8 1 3 30 M V30 9 1 3 31 M V30 10 1 4 5 M V30 11 1 4 32 M V30 12 1 4 33 M V30 13 1 5 6 M V30 14 1 5 34 M V30 15 1 5 35 M V30 16 1 6 7 M V30 17 1 6 23 M V30 18 1 7 8 M V30 19 1 7 9 M V30 20 1 9 10 M V30 21 1 9 14 M V30 22 1 10 11 M V30 23 1 10 36 M V30 24 1 11 12 M V30 25 1 11 37 M V30 26 1 12 13 M V30 27 1 12 38 M V30 28 1 13 14 M V30 29 1 13 22 M V30 30 1 14 15 M V30 31 1 15 16 M V30 32 1 15 23 M V30 33 1 16 17 M V30 34 1 16 39 M V30 35 1 17 18 M V30 36 1 17 22 M V30 37 1 18 19 M V30 38 1 18 40 M V30 39 1 19 20 M V30 40 1 19 41 M V30 41 1 20 21 M V30 42 1 20 42 M V30 43 1 21 22 M V30 44 1 21 43 M V30 45 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

7ba56c582dff07da3ec6066bb58dc534584d62341df212f558898307e1b1ae02

[H]C1C([H])C2C3C(C1[H])C(O)N(C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H])C(O)C3C([H])C1C2C([H])C([H])C([H])N1[H]

[XYZ] 43 H19 C19 N3 O2 C -4.633 1.421 -2.032 N -3.738 0.281 -1.715 C -4.153 -0.937 -2.452 C -3.642 0.028 -0.242 C -2.688 1.012 0.439 N -1.301 0.527 0.471 C -0.863 -0.040 1.691 O -1.652 -0.231 2.574 C 0.574 -0.351 1.780 C 1.073 -0.845 2.976 C 2.436 -1.119 3.101 C 3.295 -0.895 2.046 C 2.824 -0.394 0.816 C 1.436 -0.126 0.687 C 0.903 0.363 -0.539 C 1.717 0.599 -1.618 C 3.105 0.360 -1.508 N 3.913 0.614 -2.576 C 5.230 0.421 -2.568 C 5.842 -0.065 -1.423 C 5.077 -0.343 -0.305 C 3.685 -0.137 -0.314 C -0.548 0.643 -0.665 O -1.060 0.966 -1.726 H -4.590 1.605 -3.105 H -4.291 2.304 -1.496 H -5.651 1.175 -1.736 H -2.781 0.540 -2.026 H -3.421 -1.722 -2.274 H -5.135 -1.252 -2.104 H -4.192 -0.702 -3.515 H -4.645 0.117 0.181 H -3.290 -0.996 -0.097 H -2.999 1.140 1.479 H -2.693 1.983 -0.062 H 0.393 -1.009 3.806 H 2.822 -1.505 4.037 H 4.349 -1.111 2.173 H 1.299 0.976 -2.546 H 3.479 0.974 -3.421 H 5.772 0.661 -3.476 H 6.913 -0.222 -1.416 H 5.567 -0.721 0.585[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.6329 1.4212 -2.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7379 0.2810 -1.7148 N 0 0 0 0 0 4 0 0 0 0 0 0 -4.1532 -0.9368 -2.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6418 0.0280 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6885 1.0118 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 0.5272 0.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8628 -0.0399 1.6911 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6524 -0.2309 2.5744 O 0 0 0 0 0 1 0 0 0 0 0 0 0.5743 -0.3513 1.7801 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0726 -0.8451 2.9762 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4360 -1.1185 3.1010 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2954 -0.8950 2.0458 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8244 -0.3943 0.8155 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4359 -0.1261 0.6874 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9030 0.3627 -0.5394 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7167 0.5993 -1.6182 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1048 0.3599 -1.5083 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9129 0.6136 -2.5762 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2303 0.4213 -2.5678 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8417 -0.0654 -1.4230 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0774 -0.3428 -0.3050 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6852 -0.1371 -0.3142 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5480 0.6427 -0.6646 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0605 0.9663 -1.7261 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.5900 1.6046 -3.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 2.3039 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6510 1.1746 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7808 0.5396 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4211 -1.7220 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1351 -1.2522 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1921 -0.7023 -3.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6452 0.1167 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2901 -0.9958 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9991 1.1400 1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 1.9829 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3926 -1.0086 3.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -1.5053 4.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3491 -1.1113 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 0.9756 -2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4785 0.9736 -3.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7717 0.6605 -3.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9133 -0.2218 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5669 -0.7206 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 4 1 0 2 28 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 5 1 0 4 32 1 0 4 33 1 0 5 6 1 0 5 34 1 0 5 35 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 39 1 0 17 18 1 0 17 22 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 22 1 0 21 43 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.632856 1.421215 -2.032377 0 M V30 2 N -3.737930 0.280960 -1.714770 0 VAL=4 M V30 3 C -4.153210 -0.936779 -2.452405 0 M V30 4 C -3.641825 0.027966 -0.241545 0 M V30 5 C -2.688466 1.011846 0.438653 0 M V30 6 N -1.300620 0.527167 0.471035 0 M V30 7 C -0.862779 -0.039946 1.691098 0 VAL=3 M V30 8 O -1.652423 -0.230884 2.574429 0 VAL=1 M V30 9 C 0.574273 -0.351271 1.780062 0 VAL=3 M V30 10 C 1.072560 -0.845105 2.976186 0 VAL=3 M V30 11 C 2.436046 -1.118513 3.100966 0 VAL=3 M V30 12 C 3.295398 -0.895044 2.045818 0 VAL=3 M V30 13 C 2.824437 -0.394313 0.815541 0 VAL=3 M V30 14 C 1.435904 -0.126110 0.687393 0 VAL=3 M V30 15 C 0.902978 0.362678 -0.539403 0 VAL=3 M V30 16 C 1.716731 0.599277 -1.618236 0 VAL=3 M V30 17 C 3.104823 0.359863 -1.508332 0 VAL=3 M V30 18 N 3.912916 0.613616 -2.576212 0 M V30 19 C 5.230290 0.421284 -2.567761 0 VAL=3 M V30 20 C 5.841650 -0.065358 -1.423019 0 VAL=3 M V30 21 C 5.077422 -0.342789 -0.304959 0 VAL=3 M V30 22 C 3.685225 -0.137054 -0.314199 0 VAL=3 M V30 23 C -0.548021 0.642674 -0.664599 0 VAL=3 M V30 24 O -1.060478 0.966333 -1.726085 0 VAL=1 M V30 25 H -4.589951 1.604563 -3.104575 0 M V30 26 H -4.290767 2.303944 -1.496363 0 M V30 27 H -5.651031 1.174628 -1.736166 0 M V30 28 H -2.780788 0.539570 -2.025563 0 M V30 29 H -3.421056 -1.721992 -2.273656 0 M V30 30 H -5.135064 -1.252176 -2.103861 0 M V30 31 H -4.192142 -0.702342 -3.514771 0 M V30 32 H -4.645217 0.116699 0.180791 0 M V30 33 H -3.290108 -0.995799 -0.097058 0 M V30 34 H -2.999149 1.140012 1.479388 0 M V30 35 H -2.693422 1.982870 -0.062394 0 M V30 36 H 0.392646 -1.008586 3.805559 0 M V30 37 H 2.822309 -1.505273 4.036744 0 M V30 38 H 4.349137 -1.111308 2.173159 0 M V30 39 H 1.299474 0.975634 -2.546436 0 M V30 40 H 3.478534 0.973556 -3.421291 0 M V30 41 H 5.771674 0.660538 -3.476352 0 M V30 42 H 6.913326 -0.221806 -1.415755 0 M V30 43 H 5.566935 -0.720637 0.584827 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 28 M V30 8 1 3 29 M V30 9 1 3 30 M V30 10 1 3 31 M V30 11 1 4 5 M V30 12 1 4 32 M V30 13 1 4 33 M V30 14 1 5 6 M V30 15 1 5 34 M V30 16 1 5 35 M V30 17 1 6 7 M V30 18 1 6 23 M V30 19 1 7 8 M V30 20 1 7 9 M V30 21 1 9 10 M V30 22 1 9 14 M V30 23 1 10 11 M V30 24 1 10 36 M V30 25 1 11 12 M V30 26 1 11 37 M V30 27 1 12 13 M V30 28 1 12 38 M V30 29 1 13 14 M V30 30 1 13 22 M V30 31 1 14 15 M V30 32 1 15 16 M V30 33 1 15 23 M V30 34 1 16 17 M V30 35 1 16 39 M V30 36 1 17 18 M V30 37 1 17 22 M V30 38 1 18 19 M V30 39 1 18 40 M V30 40 1 19 20 M V30 41 1 19 41 M V30 42 1 20 21 M V30 43 1 20 42 M V30 44 1 21 22 M V30 45 1 21 43 M V30 46 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

d3d1044b337bb8f20138d1d385523b8000f6eff0718b768f4f1b508385d6d8be

[H]C1C([H])C2C3C(C1[H])C(O)N(C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H])C(O)C3C([H])C1C2C([H])C([H])C([H])N1[H]

[XYZ] 43 H19 C19 N3 O2 C -5.071 0.862 -1.935 N -3.735 0.168 -1.510 C -3.940 -1.176 -2.095 C -3.473 0.162 -0.029 C -2.593 1.384 0.366 N -1.226 0.817 0.426 C -0.806 0.253 1.582 O -1.429 0.520 2.628 C 0.464 -0.442 1.657 C 0.987 -0.905 2.915 C 2.243 -1.526 2.827 C 3.050 -1.575 1.721 C 2.702 -0.772 0.671 C 1.352 -0.239 0.606 C 0.935 0.342 -0.632 C 1.761 0.555 -1.715 C 3.166 0.422 -1.524 N 4.038 0.831 -2.455 C 5.385 0.833 -2.283 C 5.912 0.061 -1.202 C 5.016 -0.404 -0.154 C 3.606 -0.249 -0.365 C -0.515 0.647 -0.863 O -1.068 1.029 -1.898 H -5.013 0.955 -3.091 H -5.162 1.830 -1.463 H -5.842 0.134 -1.769 H -2.938 0.655 -1.916 H -3.147 -1.813 -1.724 H -4.858 -1.536 -1.710 H -3.987 -1.120 -3.156 H -4.383 0.184 0.535 H -2.886 -0.658 0.290 H -2.829 1.728 1.339 H -2.561 2.111 -0.421 H 0.337 -0.887 3.790 H 2.656 -2.104 3.656 H 3.933 -2.204 1.591 H 1.329 0.940 -2.652 H 3.571 1.110 -3.315 H 6.029 1.291 -3.059 H 6.989 -0.034 -1.079 H 5.251 -0.558 0.939[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -5.0715 0.8622 -1.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7348 0.1677 -1.5096 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.9396 -1.1756 -2.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 0.1625 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5934 1.3845 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 0.8166 0.4257 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8062 0.2526 1.5816 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4295 0.5204 2.6281 O 0 0 0 0 0 1 0 0 0 0 0 0 0.4639 -0.4421 1.6573 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9873 -0.9047 2.9152 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2435 -1.5256 2.8273 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0501 -1.5747 1.7210 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7015 -0.7719 0.6710 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3517 -0.2392 0.6055 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9353 0.3423 -0.6317 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7615 0.5550 -1.7151 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1658 0.4224 -1.5245 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0381 0.8308 -2.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3849 0.8334 -2.2828 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9121 0.0608 -1.2018 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0161 -0.4036 -0.1543 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6060 -0.2490 -0.3652 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5146 0.6472 -0.8631 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0677 1.0293 -1.8981 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.0125 0.9548 -3.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1621 1.8297 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8424 0.1339 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 0.6554 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 -1.8131 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8581 -1.5364 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9871 -1.1195 -3.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3830 0.1843 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8864 -0.6577 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8294 1.7279 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 2.1111 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3371 -0.8869 3.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6564 -2.1045 3.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 -2.2040 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 0.9400 -2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 1.1099 -3.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0289 1.2908 -3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9894 -0.0339 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2507 -0.5577 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 4 1 0 2 28 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 5 1 0 4 32 1 0 4 33 1 0 5 6 1 0 5 34 1 0 5 35 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 39 1 0 17 18 1 0 17 22 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 22 1 0 21 43 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.071487 0.862164 -1.935370 0 M V30 2 N -3.734780 0.167731 -1.509550 0 VAL=4 M V30 3 C -3.939648 -1.175592 -2.094806 0 M V30 4 C -3.472904 0.162486 -0.028795 0 M V30 5 C -2.593443 1.384457 0.366272 0 M V30 6 N -1.225884 0.816635 0.425734 0 M V30 7 C -0.806197 0.252582 1.581621 0 VAL=3 M V30 8 O -1.429459 0.520424 2.628130 0 VAL=1 M V30 9 C 0.463888 -0.442124 1.657309 0 VAL=3 M V30 10 C 0.987346 -0.904681 2.915156 0 VAL=3 M V30 11 C 2.243485 -1.525610 2.827293 0 VAL=3 M V30 12 C 3.050057 -1.574652 1.720991 0 VAL=3 M V30 13 C 2.701502 -0.771864 0.670973 0 VAL=3 M V30 14 C 1.351740 -0.239183 0.605547 0 VAL=3 M V30 15 C 0.935264 0.342345 -0.631675 0 VAL=3 M V30 16 C 1.761452 0.554960 -1.715104 0 VAL=3 M V30 17 C 3.165822 0.422447 -1.524457 0 VAL=3 M V30 18 N 4.038125 0.830761 -2.455039 0 M V30 19 C 5.384911 0.833427 -2.282783 0 VAL=3 M V30 20 C 5.912070 0.060756 -1.201843 0 VAL=3 M V30 21 C 5.016063 -0.403634 -0.154320 0 VAL=3 M V30 22 C 3.605969 -0.249045 -0.365159 0 VAL=3 M V30 23 C -0.514588 0.647154 -0.863113 0 VAL=3 M V30 24 O -1.067661 1.029275 -1.898094 0 VAL=1 M V30 25 H -5.012528 0.954809 -3.091378 0 M V30 26 H -5.162131 1.829706 -1.463129 0 M V30 27 H -5.842377 0.133941 -1.769294 0 M V30 28 H -2.938475 0.655432 -1.915641 0 M V30 29 H -3.146764 -1.813114 -1.723511 0 M V30 30 H -4.858064 -1.536350 -1.709984 0 M V30 31 H -3.987109 -1.119540 -3.155747 0 M V30 32 H -4.382995 0.184259 0.535495 0 M V30 33 H -2.886398 -0.657722 0.289835 0 M V30 34 H -2.829388 1.727903 1.339471 0 M V30 35 H -2.561151 2.111064 -0.421152 0 M V30 36 H 0.337105 -0.886886 3.789923 0 M V30 37 H 2.656440 -2.104462 3.655595 0 M V30 38 H 3.932806 -2.204042 1.590733 0 M V30 39 H 1.328826 0.940004 -2.651821 0 M V30 40 H 3.571306 1.109874 -3.314873 0 M V30 41 H 6.028942 1.290812 -3.059387 0 M V30 42 H 6.989420 -0.033877 -1.078851 0 M V30 43 H 5.250693 -0.557722 0.938610 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 28 M V30 8 1 3 29 M V30 9 1 3 30 M V30 10 1 3 31 M V30 11 1 4 5 M V30 12 1 4 32 M V30 13 1 4 33 M V30 14 1 5 6 M V30 15 1 5 34 M V30 16 1 5 35 M V30 17 1 6 7 M V30 18 1 6 23 M V30 19 1 7 8 M V30 20 1 7 9 M V30 21 1 9 10 M V30 22 1 9 14 M V30 23 1 10 11 M V30 24 1 10 36 M V30 25 1 11 12 M V30 26 1 11 37 M V30 27 1 12 13 M V30 28 1 12 38 M V30 29 1 13 14 M V30 30 1 13 22 M V30 31 1 14 15 M V30 32 1 15 16 M V30 33 1 15 23 M V30 34 1 16 17 M V30 35 1 16 39 M V30 36 1 17 18 M V30 37 1 17 22 M V30 38 1 18 19 M V30 39 1 18 40 M V30 40 1 19 20 M V30 41 1 19 41 M V30 42 1 20 21 M V30 43 1 20 42 M V30 44 1 21 22 M V30 45 1 21 43 M V30 46 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

ac956d9805082e723c83992e7327baa4f1f77b07518a21c541878e7e12b4c58b

[H]C1C([H])C2C3C(C1[H])C(O)N(C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H])C(O)C3C([H])C1C2C([H])C([H])C([H])N1[H]

[XYZ] 43 H19 C19 N3 O2 C -4.655 1.240 -1.998 N -3.790 0.106 -1.743 C -4.470 -1.209 -2.000 C -3.458 0.131 -0.259 C -2.658 1.230 0.423 N -1.212 0.703 0.450 C -0.814 0.174 1.663 O -1.552 0.067 2.598 C 0.559 -0.438 1.685 C 1.000 -0.786 2.993 C 2.326 -1.398 3.050 C 3.124 -1.287 1.918 C 2.789 -0.646 0.692 C 1.421 -0.321 0.531 C 0.870 0.269 -0.655 C 1.766 0.612 -1.723 C 3.114 0.345 -1.549 N 4.002 0.638 -2.533 C 5.324 0.646 -2.413 C 5.905 0.191 -1.259 C 5.092 -0.166 -0.225 C 3.659 -0.220 -0.350 C -0.507 0.751 -0.722 O -1.032 1.051 -1.813 H -5.095 1.621 -1.027 H -5.413 0.990 -2.682 H -4.021 2.040 -2.349 H -2.967 0.211 -2.282 H -5.518 -1.160 -2.138 H -4.176 -1.551 -2.968 H -4.027 -1.917 -1.230 H -4.436 0.179 0.196 H -2.905 -0.821 -0.105 H -2.897 1.390 1.476 H -2.578 2.154 -0.065 H 0.296 -0.608 3.818 H 2.712 -1.682 4.015 H 4.137 -1.650 2.079 H 1.334 1.128 -2.602 H 3.525 0.910 -3.386 H 5.899 0.797 -3.339 H 6.991 0.024 -1.143 H 5.640 -0.558 0.610[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.6546 1.2403 -1.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7904 0.1057 -1.7430 N 0 0 0 0 0 4 0 0 0 0 0 0 -4.4696 -1.2094 -2.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4577 0.1313 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6584 1.2301 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2118 0.7027 0.4503 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 0.1744 1.6626 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5522 0.0668 2.5978 O 0 0 0 0 0 1 0 0 0 0 0 0 0.5593 -0.4384 1.6851 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9996 -0.7861 2.9933 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3263 -1.3985 3.0503 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1239 -1.2874 1.9177 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7890 -0.6464 0.6924 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4208 -0.3209 0.5307 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8699 0.2689 -0.6548 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7656 0.6119 -1.7231 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1137 0.3454 -1.5489 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0020 0.6382 -2.5327 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3236 0.6461 -2.4126 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9054 0.1914 -1.2590 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0917 -0.1656 -0.2250 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6591 -0.2199 -0.3503 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5068 0.7506 -0.7222 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0321 1.0513 -1.8129 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.0947 1.6214 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4130 0.9902 -2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0215 2.0396 -2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9675 0.2107 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5180 -1.1596 -2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1763 -1.5512 -2.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 -1.9166 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4358 0.1792 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9053 -0.8212 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 1.3900 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 2.1537 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 -0.6079 3.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 -1.6818 4.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1370 -1.6498 2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 1.1276 -2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 0.9100 -3.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8994 0.7966 -3.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9910 0.0240 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6396 -0.5585 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 4 1 0 2 28 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 5 1 0 4 32 1 0 4 33 1 0 5 6 1 0 5 34 1 0 5 35 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 39 1 0 17 18 1 0 17 22 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 22 1 0 21 43 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.654612 1.240267 -1.998289 0 M V30 2 N -3.790442 0.105718 -1.742980 0 VAL=4 M V30 3 C -4.469629 -1.209448 -2.000225 0 M V30 4 C -3.457707 0.131318 -0.259174 0 M V30 5 C -2.658365 1.230059 0.422700 0 M V30 6 N -1.211801 0.702662 0.450295 0 M V30 7 C -0.813730 0.174430 1.662644 0 VAL=3 M V30 8 O -1.552201 0.066789 2.597758 0 VAL=1 M V30 9 C 0.559260 -0.438383 1.685077 0 VAL=3 M V30 10 C 0.999568 -0.786148 2.993259 0 VAL=3 M V30 11 C 2.326321 -1.398476 3.050295 0 VAL=3 M V30 12 C 3.123922 -1.287449 1.917722 0 VAL=3 M V30 13 C 2.788968 -0.646447 0.692402 0 VAL=3 M V30 14 C 1.420842 -0.320869 0.530750 0 VAL=3 M V30 15 C 0.869893 0.268905 -0.654803 0 VAL=3 M V30 16 C 1.765564 0.611898 -1.723117 0 VAL=3 M V30 17 C 3.113683 0.345392 -1.548946 0 VAL=3 M V30 18 N 4.002047 0.638168 -2.532692 0 M V30 19 C 5.323562 0.646067 -2.412567 0 VAL=3 M V30 20 C 5.905418 0.191369 -1.258995 0 VAL=3 M V30 21 C 5.091697 -0.165625 -0.225040 0 VAL=3 M V30 22 C 3.659105 -0.219860 -0.350330 0 VAL=3 M V30 23 C -0.506791 0.750583 -0.722194 0 VAL=3 M V30 24 O -1.032093 1.051328 -1.812929 0 VAL=1 M V30 25 H -5.094659 1.621370 -1.026980 0 M V30 26 H -5.412955 0.990248 -2.681526 0 M V30 27 H -4.021495 2.039573 -2.348977 0 M V30 28 H -2.967461 0.210685 -2.282312 0 M V30 29 H -5.518037 -1.159556 -2.137660 0 M V30 30 H -4.176286 -1.551242 -2.968115 0 M V30 31 H -4.027174 -1.916611 -1.230063 0 M V30 32 H -4.435826 0.179170 0.195688 0 M V30 33 H -2.905323 -0.821244 -0.105095 0 M V30 34 H -2.897046 1.389979 1.475624 0 M V30 35 H -2.578235 2.153728 -0.064941 0 M V30 36 H 0.295911 -0.607947 3.817507 0 M V30 37 H 2.712084 -1.681818 4.015318 0 M V30 38 H 4.136956 -1.649750 2.079463 0 M V30 39 H 1.334466 1.127595 -2.602476 0 M V30 40 H 3.525301 0.910022 -3.385621 0 M V30 41 H 5.899400 0.796642 -3.339497 0 M V30 42 H 6.991006 0.024015 -1.143095 0 M V30 43 H 5.639643 -0.558471 0.609606 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 28 M V30 8 1 3 29 M V30 9 1 3 30 M V30 10 1 3 31 M V30 11 1 4 5 M V30 12 1 4 32 M V30 13 1 4 33 M V30 14 1 5 6 M V30 15 1 5 34 M V30 16 1 5 35 M V30 17 1 6 7 M V30 18 1 6 23 M V30 19 1 7 8 M V30 20 1 7 9 M V30 21 1 9 10 M V30 22 1 9 14 M V30 23 1 10 11 M V30 24 1 10 36 M V30 25 1 11 12 M V30 26 1 11 37 M V30 27 1 12 13 M V30 28 1 12 38 M V30 29 1 13 14 M V30 30 1 13 22 M V30 31 1 14 15 M V30 32 1 15 16 M V30 33 1 15 23 M V30 34 1 16 17 M V30 35 1 16 39 M V30 36 1 17 18 M V30 37 1 17 22 M V30 38 1 18 19 M V30 39 1 18 40 M V30 40 1 19 20 M V30 41 1 19 41 M V30 42 1 20 21 M V30 43 1 20 42 M V30 44 1 21 22 M V30 45 1 21 43 M V30 46 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

072f9f51a69f488a4ecfb3f7e10273904f54062fc0497246292429b33405af33

[H]C1C([H])C2C3C(C1[H])C(O)N(C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H])C(O)C3C([H])C1C2C([H])C([H])C([H])N1[H]

[XYZ] 43 H19 C19 N3 O2 C -4.635 1.406 -2.105 N -3.760 0.193 -1.861 C -4.459 -1.014 -2.458 C -3.672 -0.043 -0.381 C -2.659 0.931 0.220 N -1.248 0.464 0.564 C -0.771 0.312 1.884 O -1.534 0.507 2.798 C 0.579 -0.275 1.825 C 1.041 -1.036 2.887 C 2.397 -1.527 2.914 C 3.291 -1.280 1.958 C 2.871 -0.517 0.826 C 1.520 -0.004 0.779 C 0.980 0.508 -0.442 C 1.771 0.900 -1.490 C 3.142 0.616 -1.449 N 3.992 0.921 -2.512 C 5.235 0.512 -2.596 C 5.790 -0.091 -1.467 C 5.024 -0.436 -0.340 C 3.669 -0.085 -0.324 C -0.535 0.501 -0.626 O -1.125 0.344 -1.686 H -4.108 2.382 -2.386 H -4.962 1.635 -1.077 H -5.379 1.279 -2.843 H -2.788 0.292 -2.401 H -4.079 -1.957 -2.075 H -5.514 -0.866 -2.118 H -4.442 -1.074 -3.514 H -4.656 0.181 -0.026 H -3.323 -1.043 -0.183 H -3.058 1.167 1.200 H -2.603 1.877 -0.299 H 0.364 -1.326 3.709 H 2.822 -2.009 3.796 H 4.266 -1.765 2.001 H 1.447 1.308 -2.452 H 3.496 1.246 -3.371 H 5.853 0.688 -3.463 H 6.865 -0.092 -1.220 H 5.422 -1.117 0.392[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.6352 1.4057 -2.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7599 0.1925 -1.8610 N 0 0 0 0 0 4 0 0 0 0 0 0 -4.4587 -1.0137 -2.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6719 -0.0427 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6592 0.9306 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 0.4642 0.5638 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 0.3116 1.8840 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5340 0.5074 2.7980 O 0 0 0 0 0 1 0 0 0 0 0 0 0.5785 -0.2746 1.8250 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0411 -1.0355 2.8868 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3965 -1.5267 2.9137 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2910 -1.2797 1.9583 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8710 -0.5171 0.8260 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5196 -0.0041 0.7788 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9799 0.5078 -0.4418 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7712 0.8997 -1.4899 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1425 0.6159 -1.4490 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9917 0.9211 -2.5119 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2352 0.5123 -2.5963 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7905 -0.0908 -1.4671 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0244 -0.4364 -0.3400 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6688 -0.0853 -0.3241 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5351 0.5009 -0.6255 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1254 0.3437 -1.6856 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.1078 2.3819 -2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9618 1.6347 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3790 1.2785 -2.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7879 0.2922 -2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0789 -1.9569 -2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 -0.8662 -2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4422 -1.0741 -3.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6557 0.1815 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 -1.0433 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0582 1.1667 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6033 1.8773 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 -1.3256 3.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -2.0088 3.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2656 -1.7646 2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 1.3076 -2.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4961 1.2461 -3.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8532 0.6885 -3.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8652 -0.0921 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4222 -1.1170 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 4 1 0 2 28 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 5 1 0 4 32 1 0 4 33 1 0 5 6 1 0 5 34 1 0 5 35 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 39 1 0 17 18 1 0 17 22 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 22 1 0 21 43 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.635177 1.405742 -2.105344 0 M V30 2 N -3.759861 0.192529 -1.861043 0 VAL=4 M V30 3 C -4.458743 -1.013651 -2.458118 0 M V30 4 C -3.671931 -0.042696 -0.381051 0 M V30 5 C -2.659159 0.930627 0.220498 0 M V30 6 N -1.248277 0.464188 0.563767 0 M V30 7 C -0.770657 0.311554 1.883969 0 VAL=3 M V30 8 O -1.533965 0.507413 2.798035 0 VAL=1 M V30 9 C 0.578521 -0.274565 1.825027 0 VAL=3 M V30 10 C 1.041127 -1.035505 2.886783 0 VAL=3 M V30 11 C 2.396517 -1.526656 2.913694 0 VAL=3 M V30 12 C 3.290971 -1.279702 1.958322 0 VAL=3 M V30 13 C 2.871048 -0.517077 0.826018 0 VAL=3 M V30 14 C 1.519608 -0.004127 0.778751 0 VAL=3 M V30 15 C 0.979919 0.507803 -0.441758 0 VAL=3 M V30 16 C 1.771211 0.899709 -1.489896 0 VAL=3 M V30 17 C 3.142451 0.615915 -1.449044 0 VAL=3 M V30 18 N 3.991725 0.921098 -2.511879 0 M V30 19 C 5.235219 0.512333 -2.596259 0 VAL=3 M V30 20 C 5.790458 -0.090804 -1.467139 0 VAL=3 M V30 21 C 5.024420 -0.436393 -0.339993 0 VAL=3 M V30 22 C 3.668792 -0.085337 -0.324097 0 VAL=3 M V30 23 C -0.535137 0.500888 -0.625511 0 VAL=3 M V30 24 O -1.125373 0.343703 -1.685570 0 VAL=1 M V30 25 H -4.107782 2.381949 -2.386474 0 M V30 26 H -4.961784 1.634737 -1.076931 0 M V30 27 H -5.379030 1.278550 -2.843365 0 M V30 28 H -2.787903 0.292248 -2.401043 0 M V30 29 H -4.078947 -1.956888 -2.074592 0 M V30 30 H -5.514114 -0.866228 -2.117751 0 M V30 31 H -4.442223 -1.074063 -3.513583 0 M V30 32 H -4.655726 0.181483 -0.026418 0 M V30 33 H -3.323388 -1.043269 -0.183016 0 M V30 34 H -3.058233 1.166749 1.199979 0 M V30 35 H -2.603270 1.877288 -0.298780 0 M V30 36 H 0.364020 -1.325570 3.708712 0 M V30 37 H 2.821958 -2.008803 3.795891 0 M V30 38 H 4.265638 -1.764606 2.001118 0 M V30 39 H 1.447210 1.307636 -2.451919 0 M V30 40 H 3.496073 1.246087 -3.370506 0 M V30 41 H 5.853155 0.688459 -3.462804 0 M V30 42 H 6.865235 -0.092146 -1.220160 0 M V30 43 H 5.422220 -1.117050 0.392389 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 28 M V30 8 1 3 29 M V30 9 1 3 30 M V30 10 1 3 31 M V30 11 1 4 5 M V30 12 1 4 32 M V30 13 1 4 33 M V30 14 1 5 6 M V30 15 1 5 34 M V30 16 1 5 35 M V30 17 1 6 7 M V30 18 1 6 23 M V30 19 1 7 8 M V30 20 1 7 9 M V30 21 1 9 10 M V30 22 1 9 14 M V30 23 1 10 11 M V30 24 1 10 36 M V30 25 1 11 12 M V30 26 1 11 37 M V30 27 1 12 13 M V30 28 1 12 38 M V30 29 1 13 14 M V30 30 1 13 22 M V30 31 1 14 15 M V30 32 1 15 16 M V30 33 1 15 23 M V30 34 1 16 17 M V30 35 1 16 39 M V30 36 1 17 18 M V30 37 1 17 22 M V30 38 1 18 19 M V30 39 1 18 40 M V30 40 1 19 20 M V30 41 1 19 41 M V30 42 1 20 21 M V30 43 1 20 42 M V30 44 1 21 22 M V30 45 1 21 43 M V30 46 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

e31e9a9a86e56e613886aed64564a8b6b7f47de73e380d06b9327fd074b22c5b

[H]C1C([H])C2C3C(C1[H])C(O)N(C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H])C(O)C3C([H])C1C2C([H])C([H])C([H])N1[H]

[XYZ] 43 H19 C19 N3 O2 C -4.347 1.690 -2.119 N -3.663 0.375 -1.811 C -4.340 -0.705 -2.644 C -3.597 -0.047 -0.359 C -2.669 0.963 0.482 N -1.293 0.479 0.581 C -0.865 -0.183 1.751 O -1.733 -0.443 2.558 C 0.594 -0.369 1.914 C 1.134 -0.937 3.014 C 2.553 -0.983 3.136 C 3.449 -0.644 2.147 C 2.878 -0.285 0.853 C 1.459 -0.128 0.817 C 0.931 0.195 -0.482 C 1.568 0.383 -1.660 C 3.011 0.264 -1.587 N 3.796 0.415 -2.712 C 5.104 0.308 -2.646 C 5.754 0.081 -1.436 C 5.059 -0.018 -0.208 C 3.658 -0.010 -0.328 C -0.544 0.484 -0.607 O -1.058 0.863 -1.633 H -4.414 1.889 -3.164 H -3.714 2.455 -1.537 H -5.393 1.793 -1.767 H -2.708 0.634 -2.044 H -3.909 -1.703 -2.380 H -5.465 -0.684 -2.469 H -4.107 -0.456 -3.714 H -4.595 -0.054 0.145 H -3.149 -1.020 -0.454 H -3.198 1.139 1.445 H -2.570 1.901 0.012 H 0.471 -1.361 3.832 H 2.990 -1.296 4.046 H 4.545 -0.594 2.306 H 1.050 0.553 -2.639 H 3.334 0.353 -3.755 H 5.553 0.488 -3.672 H 6.828 -0.049 -1.427 H 5.633 -0.152 0.682[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.3475 1.6903 -2.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6626 0.3753 -1.8112 N 0 0 0 0 0 4 0 0 0 0 0 0 -4.3402 -0.7047 -2.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5969 -0.0467 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6685 0.9627 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2933 0.4793 0.5809 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 -0.1833 1.7506 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7333 -0.4434 2.5576 O 0 0 0 0 0 1 0 0 0 0 0 0 0.5943 -0.3688 1.9140 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1345 -0.9372 3.0136 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5533 -0.9834 3.1364 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4486 -0.6444 2.1473 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8779 -0.2853 0.8534 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4595 -0.1276 0.8174 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9314 0.1950 -0.4818 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5685 0.3832 -1.6600 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0109 0.2639 -1.5871 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7961 0.4154 -2.7122 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 0.3079 -2.6459 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7538 0.0806 -1.4358 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0588 -0.0180 -0.2078 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6583 -0.0103 -0.3282 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5436 0.4835 -0.6065 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0579 0.8633 -1.6325 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.4135 1.8892 -3.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7143 2.4546 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 1.7933 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7077 0.6342 -2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9089 -1.7027 -2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4646 -0.6844 -2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1069 -0.4556 -3.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5947 -0.0538 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1485 -1.0203 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1980 1.1389 1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 1.9005 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 -1.3612 3.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9898 -1.2963 4.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5451 -0.5940 2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0499 0.5528 -2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 0.3525 -3.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5530 0.4878 -3.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8275 -0.0493 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6328 -0.1524 0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 4 1 0 2 28 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 5 1 0 4 32 1 0 4 33 1 0 5 6 1 0 5 34 1 0 5 35 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 39 1 0 17 18 1 0 17 22 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 22 1 0 21 43 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.347464 1.690295 -2.118941 0 M V30 2 N -3.662641 0.375254 -1.811175 0 VAL=4 M V30 3 C -4.340219 -0.704671 -2.644149 0 M V30 4 C -3.596913 -0.046661 -0.359446 0 M V30 5 C -2.668540 0.962679 0.481754 0 M V30 6 N -1.293322 0.479294 0.580908 0 M V30 7 C -0.865380 -0.183332 1.750587 0 VAL=3 M V30 8 O -1.733260 -0.443360 2.557592 0 VAL=1 M V30 9 C 0.594252 -0.368770 1.913994 0 VAL=3 M V30 10 C 1.134475 -0.937227 3.013580 0 VAL=3 M V30 11 C 2.553281 -0.983362 3.136379 0 VAL=3 M V30 12 C 3.448605 -0.644431 2.147282 0 VAL=3 M V30 13 C 2.877921 -0.285320 0.853369 0 VAL=3 M V30 14 C 1.459469 -0.127606 0.817369 0 VAL=3 M V30 15 C 0.931386 0.194954 -0.481785 0 VAL=3 M V30 16 C 1.568475 0.383161 -1.659983 0 VAL=3 M V30 17 C 3.010894 0.263915 -1.587081 0 VAL=3 M V30 18 N 3.796113 0.415436 -2.712220 0 M V30 19 C 5.104022 0.307916 -2.645893 0 VAL=3 M V30 20 C 5.753800 0.080575 -1.435790 0 VAL=3 M V30 21 C 5.058766 -0.018027 -0.207765 0 VAL=3 M V30 22 C 3.658295 -0.010279 -0.328207 0 VAL=3 M V30 23 C -0.543586 0.483534 -0.606525 0 VAL=3 M V30 24 O -1.057929 0.863334 -1.632543 0 VAL=1 M V30 25 H -4.413533 1.889226 -3.163965 0 M V30 26 H -3.714284 2.454589 -1.537051 0 M V30 27 H -5.393249 1.793250 -1.766967 0 M V30 28 H -2.707674 0.634152 -2.043901 0 M V30 29 H -3.908941 -1.702723 -2.380069 0 M V30 30 H -5.464642 -0.684392 -2.469449 0 M V30 31 H -4.106910 -0.455573 -3.713501 0 M V30 32 H -4.594740 -0.053847 0.144767 0 M V30 33 H -3.148501 -1.020303 -0.453586 0 M V30 34 H -3.198010 1.138903 1.445353 0 M V30 35 H -2.570037 1.900525 0.012040 0 M V30 36 H 0.470593 -1.361212 3.832310 0 M V30 37 H 2.989816 -1.296265 4.045596 0 M V30 38 H 4.545066 -0.594011 2.305788 0 M V30 39 H 1.049936 0.552767 -2.638859 0 M V30 40 H 3.333917 0.352510 -3.754730 0 M V30 41 H 5.552976 0.487842 -3.671540 0 M V30 42 H 6.827539 -0.049322 -1.426748 0 M V30 43 H 5.632826 -0.152449 0.681819 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 28 M V30 8 1 3 29 M V30 9 1 3 30 M V30 10 1 3 31 M V30 11 1 4 5 M V30 12 1 4 32 M V30 13 1 4 33 M V30 14 1 5 6 M V30 15 1 5 34 M V30 16 1 5 35 M V30 17 1 6 7 M V30 18 1 6 23 M V30 19 1 7 8 M V30 20 1 7 9 M V30 21 1 9 10 M V30 22 1 9 14 M V30 23 1 10 11 M V30 24 1 10 36 M V30 25 1 11 12 M V30 26 1 11 37 M V30 27 1 12 13 M V30 28 1 12 38 M V30 29 1 13 14 M V30 30 1 13 22 M V30 31 1 14 15 M V30 32 1 15 16 M V30 33 1 15 23 M V30 34 1 16 17 M V30 35 1 16 39 M V30 36 1 17 18 M V30 37 1 17 22 M V30 38 1 18 19 M V30 39 1 18 40 M V30 40 1 19 20 M V30 41 1 19 41 M V30 42 1 20 21 M V30 43 1 20 42 M V30 44 1 21 22 M V30 45 1 21 43 M V30 46 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

7905adad0b77ccf47d90e46a49a406c93b8d76949b6d0a53d24f7a55904d8b87

[H]C1C([H])C2C3C(C1[H])C(O)N(C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H])C(O)C3C([H])C1C2C([H])C([H])C([H])N1[H]

[XYZ] 43 H19 C19 N3 O2 C -4.639 1.588 -1.903 N -3.801 0.351 -1.706 C -4.384 -0.776 -2.500 C -3.576 0.007 -0.232 C -2.638 1.019 0.420 N -1.255 0.485 0.434 C -0.889 -0.237 1.600 O -1.738 -0.405 2.456 C 0.552 -0.477 1.772 C 1.075 -0.863 2.983 C 2.469 -0.940 3.174 C 3.339 -0.699 2.151 C 2.878 -0.381 0.863 C 1.452 -0.244 0.695 C 0.942 0.244 -0.567 C 1.721 0.394 -1.684 C 3.095 0.204 -1.543 N 3.902 0.335 -2.646 C 5.240 0.335 -2.624 C 5.908 0.229 -1.353 C 5.129 -0.072 -0.224 C 3.732 -0.075 -0.288 C -0.529 0.583 -0.686 O -1.074 1.062 -1.702 H -4.628 1.994 -2.933 H -4.235 2.320 -1.212 H -5.710 1.437 -1.639 H -2.891 0.605 -2.042 H -3.767 -1.700 -2.420 H -5.328 -1.010 -2.052 H -4.438 -0.439 -3.531 H -4.528 0.087 0.233 H -3.195 -1.024 -0.190 H -2.889 1.270 1.439 H -2.594 1.939 -0.149 H 0.392 -1.015 3.806 H 2.784 -1.252 4.122 H 4.415 -0.709 2.483 H 1.193 0.686 -2.575 H 3.437 0.365 -3.641 H 5.746 0.545 -3.549 H 6.990 0.301 -1.175 H 5.649 -0.338 0.693[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.6389 1.5885 -1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8014 0.3513 -1.7064 N 0 0 0 0 0 4 0 0 0 0 0 0 -4.3843 -0.7756 -2.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5758 0.0067 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6383 1.0188 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 0.4850 0.4339 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 -0.2373 1.6002 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7384 -0.4054 2.4559 O 0 0 0 0 0 1 0 0 0 0 0 0 0.5524 -0.4766 1.7721 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0754 -0.8630 2.9829 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4690 -0.9400 3.1742 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3393 -0.6995 2.1509 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8777 -0.3805 0.8629 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4520 -0.2445 0.6950 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9417 0.2442 -0.5674 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7208 0.3940 -1.6842 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0954 0.2040 -1.5429 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9025 0.3353 -2.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2398 0.3346 -2.6235 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9080 0.2290 -1.3534 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1294 -0.0723 -0.2241 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7324 -0.0754 -0.2881 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5293 0.5826 -0.6864 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0735 1.0622 -1.7021 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.6280 1.9940 -2.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2353 2.3200 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7104 1.4366 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8915 0.6050 -2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 -1.7002 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3280 -1.0102 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4378 -0.4385 -3.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5280 0.0868 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1945 -1.0244 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8886 1.2696 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5938 1.9389 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 -1.0150 3.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 -1.2525 4.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 -0.7094 2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 0.6857 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4371 0.3654 -3.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7459 0.5445 -3.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9902 0.3013 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 -0.3376 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 4 1 0 2 28 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 5 1 0 4 32 1 0 4 33 1 0 5 6 1 0 5 34 1 0 5 35 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 39 1 0 17 18 1 0 17 22 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 22 1 0 21 43 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.638939 1.588493 -1.903174 0 M V30 2 N -3.801435 0.351312 -1.706358 0 VAL=4 M V30 3 C -4.384342 -0.775612 -2.500258 0 M V30 4 C -3.575812 0.006673 -0.231912 0 M V30 5 C -2.638269 1.018789 0.419607 0 M V30 6 N -1.255217 0.484977 0.433927 0 M V30 7 C -0.889022 -0.237334 1.600245 0 VAL=3 M V30 8 O -1.738384 -0.405434 2.455866 0 VAL=1 M V30 9 C 0.552436 -0.476603 1.772087 0 VAL=3 M V30 10 C 1.075429 -0.862965 2.982853 0 VAL=3 M V30 11 C 2.469029 -0.940039 3.174207 0 VAL=3 M V30 12 C 3.339315 -0.699461 2.150855 0 VAL=3 M V30 13 C 2.877664 -0.380511 0.862850 0 VAL=3 M V30 14 C 1.452047 -0.244491 0.695040 0 VAL=3 M V30 15 C 0.941716 0.244211 -0.567391 0 VAL=3 M V30 16 C 1.720830 0.393966 -1.684163 0 VAL=3 M V30 17 C 3.095410 0.204006 -1.542895 0 VAL=3 M V30 18 N 3.902477 0.335314 -2.646014 0 M V30 19 C 5.239757 0.334564 -2.623517 0 VAL=3 M V30 20 C 5.908042 0.229023 -1.353351 0 VAL=3 M V30 21 C 5.129445 -0.072335 -0.224066 0 VAL=3 M V30 22 C 3.732432 -0.075360 -0.288123 0 VAL=3 M V30 23 C -0.529261 0.582609 -0.686393 0 VAL=3 M V30 24 O -1.073500 1.062213 -1.702139 0 VAL=1 M V30 25 H -4.627993 1.993983 -2.932771 0 M V30 26 H -4.235255 2.319951 -1.212171 0 M V30 27 H -5.710373 1.436626 -1.639111 0 M V30 28 H -2.891496 0.605047 -2.041906 0 M V30 29 H -3.767079 -1.700167 -2.419798 0 M V30 30 H -5.328031 -1.010201 -2.052215 0 M V30 31 H -4.437789 -0.438523 -3.531018 0 M V30 32 H -4.528021 0.086850 0.233339 0 M V30 33 H -3.194539 -1.024419 -0.189977 0 M V30 34 H -2.888603 1.269577 1.439030 0 M V30 35 H -2.593835 1.938897 -0.148511 0 M V30 36 H 0.392191 -1.014967 3.806474 0 M V30 37 H 2.783658 -1.252477 4.121874 0 M V30 38 H 4.414989 -0.709430 2.482810 0 M V30 39 H 1.192860 0.685689 -2.574784 0 M V30 40 H 3.437054 0.365443 -3.641222 0 M V30 41 H 5.745918 0.544524 -3.548655 0 M V30 42 H 6.990187 0.301328 -1.175105 0 M V30 43 H 5.648749 -0.337591 0.692594 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 28 M V30 8 1 3 29 M V30 9 1 3 30 M V30 10 1 3 31 M V30 11 1 4 5 M V30 12 1 4 32 M V30 13 1 4 33 M V30 14 1 5 6 M V30 15 1 5 34 M V30 16 1 5 35 M V30 17 1 6 7 M V30 18 1 6 23 M V30 19 1 7 8 M V30 20 1 7 9 M V30 21 1 9 10 M V30 22 1 9 14 M V30 23 1 10 11 M V30 24 1 10 36 M V30 25 1 11 12 M V30 26 1 11 37 M V30 27 1 12 13 M V30 28 1 12 38 M V30 29 1 13 14 M V30 30 1 13 22 M V30 31 1 14 15 M V30 32 1 15 16 M V30 33 1 15 23 M V30 34 1 16 17 M V30 35 1 16 39 M V30 36 1 17 18 M V30 37 1 17 22 M V30 38 1 18 19 M V30 39 1 18 40 M V30 40 1 19 20 M V30 41 1 19 41 M V30 42 1 20 21 M V30 43 1 20 42 M V30 44 1 21 22 M V30 45 1 21 43 M V30 46 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

4cbf68f8edcfa10a299a2885c05da67b5af9eabadee20b86075d8c3beb0ac873

[H]C1C([H])C2C3C(C1[H])C(O)N(C([H])([H])C([H])([H])N([H])(C([H])([H])[H])C([H])([H])[H])C(O)C3C([H])C1C2C([H])C([H])C([H])N1[H]

[XYZ] 43 H19 C19 N3 O2 C -4.841 1.649 -1.782 N -3.936 0.436 -1.764 C -4.409 -0.569 -2.819 C -3.676 -0.113 -0.330 C -2.653 0.816 0.443 N -1.247 0.359 0.470 C -0.810 -0.033 1.730 O -1.574 -0.104 2.688 C 0.623 -0.233 1.850 C 1.174 -0.810 3.002 C 2.528 -1.188 3.119 C 3.340 -0.829 2.054 C 2.834 -0.285 0.864 C 1.452 -0.025 0.742 C 0.919 0.233 -0.588 C 1.687 0.331 -1.732 C 3.149 0.242 -1.539 N 3.972 0.431 -2.630 C 5.316 0.340 -2.559 C 5.963 0.187 -1.243 C 5.142 -0.050 -0.192 C 3.684 -0.044 -0.268 C -0.546 0.365 -0.751 O -1.134 0.655 -1.815 H -5.102 1.928 -2.860 H -4.232 2.438 -1.334 H -5.833 1.596 -1.201 H -2.975 0.695 -2.118 H -3.674 -1.429 -2.849 H -5.382 -1.005 -2.432 H -4.658 -0.078 -3.798 H -4.651 -0.114 0.225 H -3.244 -1.156 -0.490 H -3.067 0.912 1.450 H -2.694 1.865 0.022 H 0.513 -1.055 3.874 H 2.930 -1.894 3.953 H 4.372 -1.160 2.063 H 1.119 0.593 -2.650 H 3.616 0.619 -3.572 H 5.876 0.449 -3.508 H 7.026 0.148 -1.128 H 5.609 -0.125 0.803[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 -4.8406 1.6486 -1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9359 0.4355 -1.7636 N 0 0 0 0 0 4 0 0 0 0 0 0 -4.4091 -0.5686 -2.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 -0.1133 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6532 0.8155 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 0.3590 0.4701 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 -0.0332 1.7298 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5736 -0.1037 2.6881 O 0 0 0 0 0 1 0 0 0 0 0 0 0.6228 -0.2327 1.8502 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1738 -0.8100 3.0019 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5281 -1.1876 3.1193 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3402 -0.8291 2.0540 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8345 -0.2852 0.8641 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4518 -0.0251 0.7417 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9191 0.2334 -0.5882 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6874 0.3308 -1.7315 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1494 0.2421 -1.5385 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9724 0.4314 -2.6304 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3156 0.3402 -2.5591 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9630 0.1872 -1.2428 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1416 -0.0497 -0.1922 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6840 -0.0436 -0.2682 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5456 0.3650 -0.7506 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1340 0.6551 -1.8148 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.1018 1.9284 -2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2321 2.4383 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8327 1.5964 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9749 0.6954 -2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6738 -1.4289 -2.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3820 -1.0054 -2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6580 -0.0776 -3.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6506 -0.1145 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2441 -1.1562 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0672 0.9125 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 1.8646 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5128 -1.0551 3.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 -1.8940 3.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 -1.1601 2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1193 0.5928 -2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6162 0.6191 -3.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8756 0.4489 -3.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0261 0.1479 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6088 -0.1246 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 4 1 0 2 28 1 0 3 29 1 0 3 30 1 0 3 31 1 0 4 5 1 0 4 32 1 0 4 33 1 0 5 6 1 0 5 34 1 0 5 35 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 14 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 38 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 23 1 0 16 17 1 0 16 39 1 0 17 18 1 0 17 22 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 22 1 0 21 43 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.840594 1.648579 -1.781738 0 M V30 2 N -3.935860 0.435530 -1.763582 0 VAL=4 M V30 3 C -4.409089 -0.568612 -2.819127 0 M V30 4 C -3.676076 -0.113288 -0.330051 0 M V30 5 C -2.653228 0.815514 0.442990 0 M V30 6 N -1.247357 0.358986 0.470083 0 M V30 7 C -0.810090 -0.033207 1.729786 0 VAL=3 M V30 8 O -1.573588 -0.103725 2.688058 0 VAL=1 M V30 9 C 0.622809 -0.232727 1.850184 0 VAL=3 M V30 10 C 1.173763 -0.809989 3.001937 0 VAL=3 M V30 11 C 2.528108 -1.187582 3.119337 0 VAL=3 M V30 12 C 3.340245 -0.829109 2.054036 0 VAL=3 M V30 13 C 2.834470 -0.285173 0.864119 0 VAL=3 M V30 14 C 1.451799 -0.025078 0.741723 0 VAL=3 M V30 15 C 0.919111 0.233372 -0.588200 0 VAL=3 M V30 16 C 1.687412 0.330755 -1.731526 0 VAL=3 M V30 17 C 3.149441 0.242063 -1.538521 0 VAL=3 M V30 18 N 3.972425 0.431382 -2.630388 0 M V30 19 C 5.315570 0.340154 -2.559121 0 VAL=3 M V30 20 C 5.963015 0.187152 -1.242824 0 VAL=3 M V30 21 C 5.141637 -0.049726 -0.192151 0 VAL=3 M V30 22 C 3.683957 -0.043576 -0.268160 0 VAL=3 M V30 23 C -0.545569 0.365018 -0.750639 0 VAL=3 M V30 24 O -1.134049 0.655116 -1.814831 0 VAL=1 M V30 25 H -5.101776 1.928397 -2.860406 0 M V30 26 H -4.232073 2.438335 -1.333808 0 M V30 27 H -5.832743 1.596359 -1.200785 0 M V30 28 H -2.974896 0.695422 -2.117892 0 M V30 29 H -3.673802 -1.428878 -2.849401 0 M V30 30 H -5.382027 -1.005440 -2.432175 0 M V30 31 H -4.657992 -0.077608 -3.797598 0 M V30 32 H -4.650616 -0.114492 0.224795 0 M V30 33 H -3.244084 -1.156187 -0.489977 0 M V30 34 H -3.067186 0.912495 1.449759 0 M V30 35 H -2.693959 1.864578 0.021751 0 M V30 36 H 0.512828 -1.055059 3.873569 0 M V30 37 H 2.929840 -1.894037 3.953126 0 M V30 38 H 4.371690 -1.160104 2.063126 0 M V30 39 H 1.119251 0.592791 -2.650454 0 M V30 40 H 3.616202 0.619055 -3.572276 0 M V30 41 H 5.875591 0.448944 -3.508335 0 M V30 42 H 7.026068 0.147852 -1.127556 0 M V30 43 H 5.608764 -0.124644 0.803295 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 28 M V30 8 1 3 29 M V30 9 1 3 30 M V30 10 1 3 31 M V30 11 1 4 5 M V30 12 1 4 32 M V30 13 1 4 33 M V30 14 1 5 6 M V30 15 1 5 34 M V30 16 1 5 35 M V30 17 1 6 7 M V30 18 1 6 23 M V30 19 1 7 8 M V30 20 1 7 9 M V30 21 1 9 10 M V30 22 1 9 14 M V30 23 1 10 11 M V30 24 1 10 36 M V30 25 1 11 12 M V30 26 1 11 37 M V30 27 1 12 13 M V30 28 1 12 38 M V30 29 1 13 14 M V30 30 1 13 22 M V30 31 1 14 15 M V30 32 1 15 16 M V30 33 1 15 23 M V30 34 1 16 17 M V30 35 1 16 39 M V30 36 1 17 18 M V30 37 1 17 22 M V30 38 1 18 19 M V30 39 1 18 40 M V30 40 1 19 20 M V30 41 1 19 41 M V30 42 1 20 21 M V30 43 1 20 42 M V30 44 1 21 22 M V30 45 1 21 43 M V30 46 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

1e935153b47dba57472d659aeefb4c75a5de308a84636c717df804a6edcef884

[H]OC([H])([H])C([H])([H])C([H])([H])N1([H])C([H])([H])C([H])([H])N([H])(C([H])([H])C2C([H])NC([H])C([H])C2[H])C([H])([H])C1([H])[H]

[XYZ] 40 H23 C13 N3 O1 O 0.801 1.682 -0.103 C 2.200 1.923 -0.064 C 2.912 0.790 -0.805 C 2.957 -0.563 -0.091 N 1.730 -1.462 -0.162 C 0.696 -1.154 0.873 C -0.568 -1.958 0.618 N -1.202 -1.605 -0.695 C -2.516 -0.836 -0.559 C -2.383 0.425 0.246 C -2.695 0.448 1.607 C -2.564 1.642 2.297 C -2.087 2.759 1.624 N -1.790 2.737 0.327 C -1.983 1.616 -0.357 C -0.233 -0.925 -1.604 C 1.119 -1.611 -1.525 H 0.307 2.510 0.049 H 2.436 2.867 -0.574 H 2.551 1.984 0.976 H 2.479 0.693 -1.803 H 3.958 1.081 -0.934 H 3.756 -1.166 -0.533 H 3.169 -0.437 0.974 H 2.107 -2.383 0.080 H 0.492 -0.082 0.866 H 1.113 -1.433 1.843 H -1.286 -1.752 1.415 H -0.356 -3.031 0.603 H -1.473 -2.485 -1.143 H -2.842 -0.634 -1.583 H -3.213 -1.537 -0.093 H -3.060 -0.444 2.107 H -2.826 1.702 3.346 H -1.943 3.705 2.136 H -1.795 1.665 -1.426 H -0.626 -0.997 -2.621 H -0.159 0.127 -1.319 H 1.025 -2.681 -1.727 H 1.795 -1.179 -2.265[\XYZ]

[V2000] ChemNLP 3D 40 41 0 0 0 0 0 0 0 0999 V2000 0.8007 1.6823 -0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 1.9235 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9116 0.7898 -0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 -0.5629 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 -1.4620 -0.1623 N 0 0 0 0 0 4 0 0 0 0 0 0 0.6959 -1.1543 0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 -1.9583 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 -1.6046 -0.6955 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.5160 -0.8363 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 0.4253 0.2463 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6946 0.4475 1.6069 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5642 1.6417 2.2970 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0873 2.7593 1.6239 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7900 2.7369 0.3271 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.9827 1.6162 -0.3573 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2334 -0.9253 -1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 -1.6108 -1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3066 2.5100 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4356 2.8668 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 1.9836 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.6926 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9584 1.0810 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 -1.1656 -0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -0.4367 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 -2.3834 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 -0.0821 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1128 -1.4330 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2858 -1.7524 1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3561 -3.0307 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 -2.4851 -1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8424 -0.6338 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2134 -1.5371 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0599 -0.4438 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8264 1.7019 3.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9434 3.7047 2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7949 1.6652 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 -0.9966 -2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1591 0.1266 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 -2.6815 -1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 -1.1785 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 2 3 1 0 2 19 1 0 2 20 1 0 3 4 1 0 3 21 1 0 3 22 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 17 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 16 1 0 8 30 1 0 9 10 1 0 9 31 1 0 9 32 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 33 1 0 12 13 1 0 12 34 1 0 13 14 1 0 13 35 1 0 14 15 1 0 15 36 1 0 16 17 1 0 16 37 1 0 16 38 1 0 17 39 1 0 17 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 41 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.800674 1.682270 -0.103154 0 M V30 2 C 2.199682 1.923451 -0.064239 0 M V30 3 C 2.911601 0.789819 -0.804631 0 M V30 4 C 2.957077 -0.562922 -0.091423 0 M V30 5 N 1.729930 -1.462013 -0.162274 0 VAL=4 M V30 6 C 0.695853 -1.154317 0.872571 0 M V30 7 C -0.568147 -1.958280 0.617515 0 M V30 8 N -1.202311 -1.604646 -0.695479 0 VAL=4 M V30 9 C -2.516009 -0.836308 -0.559451 0 M V30 10 C -2.382973 0.425333 0.246312 0 VAL=3 M V30 11 C -2.694600 0.447531 1.606942 0 VAL=3 M V30 12 C -2.564249 1.641745 2.297034 0 VAL=3 M V30 13 C -2.087260 2.759302 1.623872 0 VAL=3 M V30 14 N -1.789981 2.736928 0.327050 0 VAL=2 M V30 15 C -1.982660 1.616239 -0.357298 0 VAL=3 M V30 16 C -0.233368 -0.925276 -1.603720 0 M V30 17 C 1.119460 -1.610809 -1.525207 0 M V30 18 H 0.306636 2.509990 0.049202 0 M V30 19 H 2.435567 2.866770 -0.573819 0 M V30 20 H 2.551490 1.983647 0.976407 0 M V30 21 H 2.479247 0.692569 -1.802909 0 M V30 22 H 3.958434 1.081014 -0.933788 0 M V30 23 H 3.756025 -1.165629 -0.532913 0 M V30 24 H 3.169019 -0.436720 0.973594 0 M V30 25 H 2.106910 -2.383362 0.079913 0 M V30 26 H 0.491620 -0.082129 0.866093 0 M V30 27 H 1.112757 -1.433018 1.843387 0 M V30 28 H -1.285801 -1.752450 1.414743 0 M V30 29 H -0.356121 -3.030717 0.603389 0 M V30 30 H -1.473161 -2.485134 -1.142915 0 M V30 31 H -2.842369 -0.633812 -1.582691 0 M V30 32 H -3.213440 -1.537098 -0.093350 0 M V30 33 H -3.059922 -0.443752 2.107138 0 M V30 34 H -2.826412 1.701870 3.346008 0 M V30 35 H -1.943387 3.704696 2.136214 0 M V30 36 H -1.794877 1.665206 -1.426282 0 M V30 37 H -0.625838 -0.996598 -2.620849 0 M V30 38 H -0.159061 0.126636 -1.319241 0 M V30 39 H 1.025145 -2.681482 -1.726518 0 M V30 40 H 1.794821 -1.178543 -2.265233 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 2 3 M V30 4 1 2 19 M V30 5 1 2 20 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 3 22 M V30 9 1 4 5 M V30 10 1 4 23 M V30 11 1 4 24 M V30 12 1 5 6 M V30 13 1 5 17 M V30 14 1 5 25 M V30 15 1 6 7 M V30 16 1 6 26 M V30 17 1 6 27 M V30 18 1 7 8 M V30 19 1 7 28 M V30 20 1 7 29 M V30 21 1 8 9 M V30 22 1 8 16 M V30 23 1 8 30 M V30 24 1 9 10 M V30 25 1 9 31 M V30 26 1 9 32 M V30 27 1 10 11 M V30 28 1 10 15 M V30 29 1 11 12 M V30 30 1 11 33 M V30 31 1 12 13 M V30 32 1 12 34 M V30 33 1 13 14 M V30 34 1 13 35 M V30 35 1 14 15 M V30 36 1 15 36 M V30 37 1 16 17 M V30 38 1 16 37 M V30 39 1 16 38 M V30 40 1 17 39 M V30 41 1 17 40 M V30 END BOND M V30 END CTAB M END [\V3000]

11cd86c99e00d3ca33d7fa98bdf38f0da18dd8a8c532ec5f112075a6e9318b92

[H]OC([H])([H])C([H])([H])C([H])([H])N1([H])C([H])([H])C([H])([H])N([H])(C([H])([H])C2C([H])NC([H])C([H])C2[H])C([H])([H])C1([H])[H]

[XYZ] 40 H23 C13 N3 O1 O 1.032 1.478 0.285 C 2.333 1.951 0.189 C 3.091 0.970 -0.726 C 3.081 -0.613 -0.178 N 1.942 -1.718 -0.603 C 1.038 -1.888 0.546 C -0.343 -2.488 0.437 N -1.154 -1.687 -0.510 C -2.449 -0.688 -0.191 C -2.230 0.603 0.485 C -2.765 0.815 1.745 C -2.964 2.102 2.216 C -2.773 3.206 1.371 N -2.278 2.936 0.095 C -2.132 1.711 -0.314 C -0.249 -0.913 -1.436 C 1.099 -1.679 -1.836 H 0.570 2.302 0.508 H 2.310 2.855 -0.422 H 2.687 2.146 1.243 H 2.592 0.832 -1.633 H 4.151 1.110 -0.784 H 4.018 -1.042 -0.498 H 2.951 -0.614 0.888 H 2.468 -2.583 -0.793 H 0.711 -0.961 0.818 H 1.455 -2.478 1.376 H -0.779 -2.487 1.473 H -0.330 -3.538 0.115 H -1.609 -2.325 -1.131 H -3.011 -0.666 -1.144 H -3.158 -1.253 0.416 H -2.689 -0.103 2.436 H -3.181 2.349 3.288 H -2.567 4.231 1.590 H -1.778 1.688 -1.416 H -0.736 -0.817 -2.406 H -0.037 0.087 -1.067 H 0.882 -2.711 -1.911 H 1.576 -1.105 -2.546[\XYZ]

[V2000] ChemNLP 3D 40 41 0 0 0 0 0 0 0 0999 V2000 1.0324 1.4779 0.2847 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 1.9509 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0912 0.9700 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0806 -0.6126 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9418 -1.7178 -0.6034 N 0 0 0 0 0 4 0 0 0 0 0 0 1.0377 -1.8883 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 -2.4881 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 -1.6870 -0.5097 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.4489 -0.6876 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2299 0.6029 0.4851 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7651 0.8149 1.7452 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9644 2.1016 2.2156 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7729 3.2058 1.3709 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2782 2.9355 0.0949 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.1321 1.7110 -0.3138 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2487 -0.9126 -1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -1.6789 -1.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 2.3022 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3101 2.8547 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6867 2.1461 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5916 0.8322 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1512 1.1098 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 -1.0417 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 -0.6136 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 -2.5826 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7114 -0.9611 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 -2.4780 1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 -2.4874 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3299 -3.5382 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -2.3245 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0107 -0.6656 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1578 -1.2534 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 -0.1031 2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 2.3488 3.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5666 4.2309 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 1.6880 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 -0.8166 -2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0374 0.0869 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8823 -2.7109 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5762 -1.1053 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 2 3 1 0 2 19 1 0 2 20 1 0 3 4 1 0 3 21 1 0 3 22 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 17 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 16 1 0 8 30 1 0 9 10 1 0 9 31 1 0 9 32 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 33 1 0 12 13 1 0 12 34 1 0 13 14 1 0 13 35 1 0 14 15 1 0 15 36 1 0 16 17 1 0 16 37 1 0 16 38 1 0 17 39 1 0 17 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 41 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.032378 1.477944 0.284687 0 M V30 2 C 2.332771 1.950950 0.188814 0 M V30 3 C 3.091178 0.969964 -0.725524 0 M V30 4 C 3.080592 -0.612634 -0.177638 0 M V30 5 N 1.941814 -1.717839 -0.603440 0 VAL=4 M V30 6 C 1.037719 -1.888268 0.545556 0 M V30 7 C -0.342926 -2.488079 0.436990 0 M V30 8 N -1.153700 -1.686957 -0.509661 0 VAL=4 M V30 9 C -2.448852 -0.687578 -0.191326 0 M V30 10 C -2.229855 0.602867 0.485147 0 VAL=3 M V30 11 C -2.765086 0.814889 1.745233 0 VAL=3 M V30 12 C -2.964383 2.101570 2.215624 0 VAL=3 M V30 13 C -2.772875 3.205810 1.370917 0 VAL=3 M V30 14 N -2.278169 2.935544 0.094898 0 VAL=2 M V30 15 C -2.132073 1.711033 -0.313750 0 VAL=3 M V30 16 C -0.248741 -0.912615 -1.436390 0 M V30 17 C 1.099178 -1.678948 -1.835792 0 M V30 18 H 0.569939 2.302175 0.508362 0 M V30 19 H 2.310093 2.854665 -0.421693 0 M V30 20 H 2.686748 2.146067 1.242665 0 M V30 21 H 2.591561 0.832181 -1.632955 0 M V30 22 H 4.151193 1.109750 -0.783597 0 M V30 23 H 4.017740 -1.041699 -0.498053 0 M V30 24 H 2.950842 -0.613594 0.888024 0 M V30 25 H 2.468168 -2.582564 -0.792760 0 M V30 26 H 0.711418 -0.961119 0.817975 0 M V30 27 H 1.455011 -2.478021 1.375619 0 M V30 28 H -0.778960 -2.487428 1.473373 0 M V30 29 H -0.329868 -3.538212 0.114517 0 M V30 30 H -1.609222 -2.324511 -1.130646 0 M V30 31 H -3.010691 -0.665639 -1.143750 0 M V30 32 H -3.157792 -1.253362 0.416285 0 M V30 33 H -2.689124 -0.103060 2.435897 0 M V30 34 H -3.180945 2.348784 3.288301 0 M V30 35 H -2.566643 4.230871 1.589909 0 M V30 36 H -1.778201 1.688008 -1.415603 0 M V30 37 H -0.735546 -0.816611 -2.405614 0 M V30 38 H -0.037428 0.086903 -1.066522 0 M V30 39 H 0.882256 -2.710898 -1.911233 0 M V30 40 H 1.576204 -1.105295 -2.545612 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 2 3 M V30 4 1 2 19 M V30 5 1 2 20 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 3 22 M V30 9 1 4 5 M V30 10 1 4 23 M V30 11 1 4 24 M V30 12 1 5 6 M V30 13 1 5 17 M V30 14 1 5 25 M V30 15 1 6 7 M V30 16 1 6 26 M V30 17 1 6 27 M V30 18 1 7 8 M V30 19 1 7 28 M V30 20 1 7 29 M V30 21 1 8 9 M V30 22 1 8 16 M V30 23 1 8 30 M V30 24 1 9 10 M V30 25 1 9 31 M V30 26 1 9 32 M V30 27 1 10 11 M V30 28 1 10 15 M V30 29 1 11 12 M V30 30 1 11 33 M V30 31 1 12 13 M V30 32 1 12 34 M V30 33 1 13 14 M V30 34 1 13 35 M V30 35 1 14 15 M V30 36 1 15 36 M V30 37 1 16 17 M V30 38 1 16 37 M V30 39 1 16 38 M V30 40 1 17 39 M V30 41 1 17 40 M V30 END BOND M V30 END CTAB M END [\V3000]

cca644936ec382c6825f5e4924caf3902e3590983c2bf3b40b1b476baa5f2d87

[H]OC([H])([H])C([H])([H])C([H])([H])N1([H])C([H])([H])C([H])([H])N([H])(C([H])([H])C2C([H])NC([H])C([H])C2[H])C([H])([H])C1([H])[H]

[XYZ] 40 H23 C13 N3 O1 O 1.097 1.798 0.285 C 2.501 1.679 0.471 C 3.020 0.806 -0.651 C 3.104 -0.753 -0.350 N 1.729 -1.491 -0.480 C 0.846 -1.054 0.709 C -0.482 -1.753 0.800 N -1.200 -1.673 -0.515 C -2.526 -1.105 -0.287 C -2.466 0.304 0.305 C -2.693 0.491 1.664 C -2.600 1.775 2.098 C -2.188 2.832 1.275 N -2.056 2.698 -0.041 C -2.261 1.460 -0.477 C -0.524 -0.830 -1.570 C 0.934 -1.355 -1.748 H 0.812 2.670 0.560 H 3.071 2.615 0.387 H 2.694 1.365 1.515 H 2.418 0.979 -1.490 H 4.044 1.103 -0.658 H 3.819 -1.234 -1.066 H 3.411 -1.013 0.693 H 1.991 -2.444 -0.307 H 0.643 0.025 0.425 H 1.466 -1.045 1.578 H -1.011 -1.186 1.582 H -0.378 -2.793 1.067 H -1.089 -2.600 -0.858 H -3.075 -0.960 -1.233 H -3.073 -1.886 0.245 H -2.944 -0.345 2.296 H -2.568 2.066 3.099 H -2.243 3.820 1.745 H -2.127 1.467 -1.628 H -1.005 -1.006 -2.517 H -0.442 0.249 -1.318 H 0.925 -2.324 -2.270 H 1.473 -0.660 -2.380[\XYZ]

[V2000] ChemNLP 3D 40 41 0 0 0 0 0 0 0 0999 V2000 1.0971 1.7975 0.2852 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 1.6789 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 0.8064 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1043 -0.7527 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -1.4914 -0.4795 N 0 0 0 0 0 4 0 0 0 0 0 0 0.8463 -1.0544 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4819 -1.7531 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 -1.6734 -0.5150 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.5259 -1.1048 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4665 0.3042 0.3048 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6932 0.4909 1.6639 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6000 1.7745 2.0982 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1879 2.8319 1.2751 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0556 2.6977 -0.0413 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.2607 1.4598 -0.4772 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5236 -0.8296 -1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9336 -1.3549 -1.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8123 2.6699 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 2.6155 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 1.3651 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 0.9791 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0444 1.1030 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8186 -1.2336 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 -1.0125 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 -2.4439 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6431 0.0250 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4663 -1.0446 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0112 -1.1855 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3778 -2.7928 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 -2.6003 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0745 -0.9601 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0734 -1.8856 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9436 -0.3451 2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5675 2.0663 3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2425 3.8196 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1268 1.4669 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0047 -1.0063 -2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4417 0.2492 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 -2.3237 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 -0.6598 -2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 2 3 1 0 2 19 1 0 2 20 1 0 3 4 1 0 3 21 1 0 3 22 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 17 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 16 1 0 8 30 1 0 9 10 1 0 9 31 1 0 9 32 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 33 1 0 12 13 1 0 12 34 1 0 13 14 1 0 13 35 1 0 14 15 1 0 15 36 1 0 16 17 1 0 16 37 1 0 16 38 1 0 17 39 1 0 17 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 41 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.097104 1.797533 0.285173 0 M V30 2 C 2.501292 1.678942 0.471400 0 M V30 3 C 3.020318 0.806442 -0.651159 0 M V30 4 C 3.104294 -0.752702 -0.350492 0 M V30 5 N 1.729121 -1.491386 -0.479510 0 VAL=4 M V30 6 C 0.846268 -1.054400 0.708829 0 M V30 7 C -0.481857 -1.753066 0.800128 0 M V30 8 N -1.200103 -1.673429 -0.515036 0 VAL=4 M V30 9 C -2.525927 -1.104815 -0.286912 0 M V30 10 C -2.466470 0.304247 0.304775 0 VAL=3 M V30 11 C -2.693202 0.490938 1.663897 0 VAL=3 M V30 12 C -2.599964 1.774529 2.098236 0 VAL=3 M V30 13 C -2.187856 2.831880 1.275111 0 VAL=3 M V30 14 N -2.055611 2.697703 -0.041254 0 VAL=2 M V30 15 C -2.260656 1.459770 -0.477201 0 VAL=3 M V30 16 C -0.523604 -0.829613 -1.569840 0 M V30 17 C 0.933622 -1.354929 -1.748249 0 M V30 18 H 0.812298 2.669929 0.560157 0 M V30 19 H 3.070717 2.615459 0.387248 0 M V30 20 H 2.694217 1.365081 1.514908 0 M V30 21 H 2.418468 0.979122 -1.489704 0 M V30 22 H 4.044393 1.103045 -0.658368 0 M V30 23 H 3.818585 -1.233583 -1.066192 0 M V30 24 H 3.411271 -1.012511 0.692708 0 M V30 25 H 1.991304 -2.443857 -0.306637 0 M V30 26 H 0.643082 0.025036 0.424846 0 M V30 27 H 1.466277 -1.044578 1.577823 0 M V30 28 H -1.011208 -1.185502 1.582447 0 M V30 29 H -0.377832 -2.792764 1.067007 0 M V30 30 H -1.089142 -2.600311 -0.857910 0 M V30 31 H -3.074503 -0.960059 -1.233318 0 M V30 32 H -3.073393 -1.885615 0.245183 0 M V30 33 H -2.943638 -0.345060 2.295549 0 M V30 34 H -2.567527 2.066323 3.099309 0 M V30 35 H -2.242517 3.819615 1.745306 0 M V30 36 H -2.126790 1.466876 -1.628049 0 M V30 37 H -1.004748 -1.006349 -2.517415 0 M V30 38 H -0.441687 0.249187 -1.318384 0 M V30 39 H 0.925244 -2.323674 -2.270466 0 M V30 40 H 1.472972 -0.659806 -2.380068 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 2 3 M V30 4 1 2 19 M V30 5 1 2 20 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 3 22 M V30 9 1 4 5 M V30 10 1 4 23 M V30 11 1 4 24 M V30 12 1 5 6 M V30 13 1 5 17 M V30 14 1 5 25 M V30 15 1 6 7 M V30 16 1 6 26 M V30 17 1 6 27 M V30 18 1 7 8 M V30 19 1 7 28 M V30 20 1 7 29 M V30 21 1 8 9 M V30 22 1 8 16 M V30 23 1 8 30 M V30 24 1 9 10 M V30 25 1 9 31 M V30 26 1 9 32 M V30 27 1 10 11 M V30 28 1 10 15 M V30 29 1 11 12 M V30 30 1 11 33 M V30 31 1 12 13 M V30 32 1 12 34 M V30 33 1 13 14 M V30 34 1 13 35 M V30 35 1 14 15 M V30 36 1 15 36 M V30 37 1 16 17 M V30 38 1 16 37 M V30 39 1 16 38 M V30 40 1 17 39 M V30 41 1 17 40 M V30 END BOND M V30 END CTAB M END [\V3000]

c854101c0124f1ed527ce624fdf7d7a8c1475ace565abc94e1832ddd01261512

[H]OC([H])([H])C([H])([H])C([H])([H])N1([H])C([H])([H])C([H])([H])N([H])(C([H])([H])C2C([H])NC([H])C([H])C2[H])C([H])([H])C1([H])[H]

[XYZ] 40 H23 C13 N3 O1 O 1.333 1.934 -1.284 C 2.194 2.078 -0.195 C 3.262 0.871 -0.252 C 2.935 -0.481 0.245 N 1.640 -1.440 -0.143 C 0.478 -1.146 0.806 C -0.741 -2.057 0.699 N -1.326 -1.711 -0.638 C -2.616 -0.838 -0.723 C -2.529 0.488 0.162 C -2.583 0.378 1.551 C -2.369 1.358 2.535 C -2.015 2.567 1.942 N -1.965 2.719 0.591 C -2.223 1.758 -0.255 C -0.368 -1.112 -1.559 C 1.117 -1.484 -1.607 H 1.778 2.113 -2.126 H 2.604 3.049 -0.224 H 1.575 1.965 0.643 H 3.717 0.883 -1.227 H 4.124 1.159 0.345 H 3.799 -1.102 0.014 H 2.804 -0.383 1.338 H 2.085 -2.370 0.033 H 0.236 -0.056 0.735 H 0.914 -1.270 1.772 H -1.401 -1.762 1.528 H -0.444 -3.112 0.744 H -1.779 -2.465 -1.089 H -3.017 -0.733 -1.744 H -3.229 -1.556 -0.222 H -2.905 -0.480 2.126 H -2.282 1.109 3.486 H -1.776 3.429 2.598 H -2.172 1.972 -1.337 H -0.749 -1.328 -2.549 H -0.511 -0.049 -1.391 H 1.238 -2.547 -1.782 H 1.691 -0.845 -2.292[\XYZ]

[V2000] ChemNLP 3D 40 41 0 0 0 0 0 0 0 0999 V2000 1.3329 1.9335 -1.2839 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1939 2.0783 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 0.8705 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 -0.4810 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6399 -1.4395 -0.1427 N 0 0 0 0 0 4 0 0 0 0 0 0 0.4780 -1.1464 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 -2.0566 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 -1.7114 -0.6377 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.6165 -0.8380 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5290 0.4877 0.1622 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5835 0.3781 1.5515 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3694 1.3582 2.5351 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0146 2.5675 1.9420 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9650 2.7188 0.5911 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.2228 1.7578 -0.2549 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3677 -1.1122 -1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1165 -1.4839 -1.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 2.1125 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 3.0489 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5745 1.9647 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7172 0.8830 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1236 1.1590 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7990 -1.1020 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 -0.3833 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 -2.3701 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 -0.0562 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 -1.2702 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 -1.7623 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4443 -3.1121 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 -2.4651 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0173 -0.7325 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2291 -1.5556 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9046 -0.4805 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 1.1091 3.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 3.4291 2.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 1.9721 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 -1.3283 -2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 -0.0491 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2376 -2.5472 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6914 -0.8449 -2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 2 3 1 0 2 19 1 0 2 20 1 0 3 4 1 0 3 21 1 0 3 22 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 17 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 16 1 0 8 30 1 0 9 10 1 0 9 31 1 0 9 32 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 33 1 0 12 13 1 0 12 34 1 0 13 14 1 0 13 35 1 0 14 15 1 0 15 36 1 0 16 17 1 0 16 37 1 0 16 38 1 0 17 39 1 0 17 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 41 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.332923 1.933531 -1.283899 0 M V30 2 C 2.193863 2.078258 -0.194739 0 M V30 3 C 3.262391 0.870516 -0.252371 0 M V30 4 C 2.934599 -0.481023 0.245091 0 M V30 5 N 1.639915 -1.439531 -0.142670 0 VAL=4 M V30 6 C 0.478048 -1.146401 0.805589 0 M V30 7 C -0.740978 -2.056621 0.698950 0 M V30 8 N -1.326479 -1.711358 -0.637736 0 VAL=4 M V30 9 C -2.616461 -0.838000 -0.722804 0 M V30 10 C -2.528960 0.487696 0.162191 0 VAL=3 M V30 11 C -2.583480 0.378103 1.551470 0 VAL=3 M V30 12 C -2.369380 1.358161 2.535071 0 VAL=3 M V30 13 C -2.014613 2.567468 1.942019 0 VAL=3 M V30 14 N -1.964983 2.718783 0.591137 0 VAL=2 M V30 15 C -2.222790 1.757806 -0.254876 0 VAL=3 M V30 16 C -0.367712 -1.112189 -1.559298 0 M V30 17 C 1.116547 -1.483895 -1.607421 0 M V30 18 H 1.778332 2.112548 -2.125934 0 M V30 19 H 2.603818 3.048870 -0.224171 0 M V30 20 H 1.574528 1.964696 0.642716 0 M V30 21 H 3.717157 0.882977 -1.226691 0 M V30 22 H 4.123609 1.159012 0.345373 0 M V30 23 H 3.799022 -1.101963 0.013583 0 M V30 24 H 2.804427 -0.383266 1.337736 0 M V30 25 H 2.084620 -2.370054 0.032541 0 M V30 26 H 0.236213 -0.056181 0.734852 0 M V30 27 H 0.914197 -1.270182 1.771716 0 M V30 28 H -1.400539 -1.762311 1.527888 0 M V30 29 H -0.444290 -3.112144 0.743523 0 M V30 30 H -1.778800 -2.465147 -1.088900 0 M V30 31 H -3.017267 -0.732529 -1.744274 0 M V30 32 H -3.229061 -1.555578 -0.221614 0 M V30 33 H -2.904568 -0.480484 2.126254 0 M V30 34 H -2.281889 1.109111 3.485787 0 M V30 35 H -1.776153 3.429088 2.598338 0 M V30 36 H -2.172062 1.972087 -1.336551 0 M V30 37 H -0.749084 -1.328256 -2.548852 0 M V30 38 H -0.510564 -0.049146 -1.391413 0 M V30 39 H 1.237649 -2.547243 -1.782477 0 M V30 40 H 1.691395 -0.844920 -2.291733 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 2 3 M V30 4 1 2 19 M V30 5 1 2 20 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 3 22 M V30 9 1 4 5 M V30 10 1 4 23 M V30 11 1 4 24 M V30 12 1 5 6 M V30 13 1 5 17 M V30 14 1 5 25 M V30 15 1 6 7 M V30 16 1 6 26 M V30 17 1 6 27 M V30 18 1 7 8 M V30 19 1 7 28 M V30 20 1 7 29 M V30 21 1 8 9 M V30 22 1 8 16 M V30 23 1 8 30 M V30 24 1 9 10 M V30 25 1 9 31 M V30 26 1 9 32 M V30 27 1 10 11 M V30 28 1 10 15 M V30 29 1 11 12 M V30 30 1 11 33 M V30 31 1 12 13 M V30 32 1 12 34 M V30 33 1 13 14 M V30 34 1 13 35 M V30 35 1 14 15 M V30 36 1 15 36 M V30 37 1 16 17 M V30 38 1 16 37 M V30 39 1 16 38 M V30 40 1 17 39 M V30 41 1 17 40 M V30 END BOND M V30 END CTAB M END [\V3000]

c562d22dca6d56a2fe3109687da90b9d75ab5780375317b8958b3cc9f3b5592e

[H]OC([H])([H])C([H])([H])C([H])([H])N1([H])C([H])([H])C([H])([H])N([H])(C([H])([H])C2C([H])NC([H])C([H])C2[H])C([H])([H])C1([H])[H]

[XYZ] 40 H23 C13 N3 O1 O 0.975 1.792 -0.472 C 2.443 1.876 -0.368 C 3.153 0.695 -0.912 C 2.993 -0.547 0.062 N 1.616 -1.346 0.013 C 0.562 -0.865 0.957 C -0.615 -1.769 0.662 N -1.279 -1.630 -0.755 C -2.598 -0.806 -0.718 C -2.419 0.390 0.242 C -2.819 0.256 1.589 C -2.714 1.401 2.376 C -2.189 2.598 1.793 N -1.705 2.688 0.519 C -1.845 1.608 -0.241 C -0.326 -0.989 -1.656 C 1.107 -1.496 -1.418 H 0.670 2.674 -0.221 H 2.739 2.773 -0.897 H 2.691 1.946 0.753 H 2.801 0.451 -1.906 H 4.231 0.886 -0.903 H 3.699 -1.322 -0.246 H 3.188 -0.261 1.100 H 1.833 -2.313 0.324 H 0.270 0.224 0.962 H 0.788 -1.050 1.987 H -1.321 -1.657 1.466 H -0.276 -2.798 0.726 H -1.436 -2.592 -0.999 H -2.946 -0.463 -1.703 H -3.395 -1.556 -0.342 H -3.147 -0.667 2.001 H -2.833 1.511 3.477 H -2.033 3.463 2.411 H -1.578 1.709 -1.265 H -0.733 -1.403 -2.676 H -0.458 0.157 -1.614 H 1.238 -2.610 -1.666 H 1.764 -0.907 -2.144[\XYZ]

[V2000] ChemNLP 3D 40 41 0 0 0 0 0 0 0 0999 V2000 0.9750 1.7921 -0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 1.8755 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 0.6953 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9926 -0.5468 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 -1.3464 0.0134 N 0 0 0 0 0 4 0 0 0 0 0 0 0.5621 -0.8653 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 -1.7686 0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2785 -1.6301 -0.7554 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.5983 -0.8060 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4193 0.3904 0.2424 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8190 0.2561 1.5892 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7143 1.4012 2.3765 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1893 2.5983 1.7930 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7050 2.6876 0.5192 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.8451 1.6076 -0.2407 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3259 -0.9887 -1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 -1.4962 -1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6705 2.6736 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 2.7729 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6909 1.9458 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8006 0.4513 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2313 0.8858 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6994 -1.3216 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1877 -0.2609 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8333 -2.3127 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2695 0.2244 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7876 -1.0503 1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 -1.6574 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2759 -2.7978 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4357 -2.5917 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 -0.4627 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3953 -1.5564 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1467 -0.6666 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8326 1.5115 3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0326 3.4630 2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5780 1.7091 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 -1.4029 -2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 0.1567 -1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 -2.6100 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 -0.9066 -2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 2 3 1 0 2 19 1 0 2 20 1 0 3 4 1 0 3 21 1 0 3 22 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 17 1 0 5 25 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 28 1 0 7 29 1 0 8 9 1 0 8 16 1 0 8 30 1 0 9 10 1 0 9 31 1 0 9 32 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 33 1 0 12 13 1 0 12 34 1 0 13 14 1 0 13 35 1 0 14 15 1 0 15 36 1 0 16 17 1 0 16 37 1 0 16 38 1 0 17 39 1 0 17 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 41 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.974971 1.792107 -0.471807 0 M V30 2 C 2.442973 1.875550 -0.368071 0 M V30 3 C 3.153466 0.695269 -0.912425 0 M V30 4 C 2.992581 -0.546795 0.061912 0 M V30 5 N 1.615797 -1.346400 0.013366 0 VAL=4 M V30 6 C 0.562136 -0.865334 0.956963 0 M V30 7 C -0.614646 -1.768632 0.662352 0 M V30 8 N -1.278522 -1.630086 -0.755388 0 VAL=4 M V30 9 C -2.598341 -0.805990 -0.717625 0 M V30 10 C -2.419287 0.390403 0.242355 0 VAL=3 M V30 11 C -2.818999 0.256105 1.589188 0 VAL=3 M V30 12 C -2.714307 1.401236 2.376496 0 VAL=3 M V30 13 C -2.189309 2.598288 1.793043 0 VAL=3 M V30 14 N -1.705003 2.687601 0.519216 0 VAL=2 M V30 15 C -1.845057 1.607556 -0.240665 0 VAL=3 M V30 16 C -0.325919 -0.988664 -1.655638 0 M V30 17 C 1.107188 -1.496236 -1.418492 0 M V30 18 H 0.670462 2.673639 -0.220934 0 M V30 19 H 2.738892 2.772860 -0.897236 0 M V30 20 H 2.690902 1.945780 0.752850 0 M V30 21 H 2.800586 0.451293 -1.906425 0 M V30 22 H 4.231334 0.885831 -0.902862 0 M V30 23 H 3.699386 -1.321575 -0.245870 0 M V30 24 H 3.187669 -0.260851 1.100412 0 M V30 25 H 1.833336 -2.312655 0.324076 0 M V30 26 H 0.269545 0.224427 0.961955 0 M V30 27 H 0.787610 -1.050252 1.986923 0 M V30 28 H -1.320704 -1.657382 1.466366 0 M V30 29 H -0.275879 -2.797822 0.725664 0 M V30 30 H -1.435679 -2.591679 -0.999014 0 M V30 31 H -2.946350 -0.462653 -1.703294 0 M V30 32 H -3.395280 -1.556403 -0.342348 0 M V30 33 H -3.146728 -0.666560 2.001214 0 M V30 34 H -2.832569 1.511499 3.476989 0 M V30 35 H -2.032559 3.462976 2.411065 0 M V30 36 H -1.577954 1.709076 -1.264849 0 M V30 37 H -0.732734 -1.402889 -2.676262 0 M V30 38 H -0.457909 0.156733 -1.613747 0 M V30 39 H 1.238156 -2.609967 -1.666382 0 M V30 40 H 1.764180 -0.906579 -2.143619 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 2 3 M V30 4 1 2 19 M V30 5 1 2 20 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 3 22 M V30 9 1 4 5 M V30 10 1 4 23 M V30 11 1 4 24 M V30 12 1 5 6 M V30 13 1 5 17 M V30 14 1 5 25 M V30 15 1 6 7 M V30 16 1 6 26 M V30 17 1 6 27 M V30 18 1 7 8 M V30 19 1 7 28 M V30 20 1 7 29 M V30 21 1 8 9 M V30 22 1 8 16 M V30 23 1 8 30 M V30 24 1 9 10 M V30 25 1 9 31 M V30 26 1 9 32 M V30 27 1 10 11 M V30 28 1 10 15 M V30 29 1 11 12 M V30 30 1 11 33 M V30 31 1 12 13 M V30 32 1 12 34 M V30 33 1 13 14 M V30 34 1 13 35 M V30 35 1 14 15 M V30 36 1 15 36 M V30 37 1 16 17 M V30 38 1 16 37 M V30 39 1 16 38 M V30 40 1 17 39 M V30 41 1 17 40 M V30 END BOND M V30 END CTAB M END [\V3000]