Datasets:

kjappelbaum

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chemnlp-orbnet-denali

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0acbc5ccf4a03f85bfde40773a932aa5fa32bb81d46780566c4b36da0eb3efc5

[H]OC1C([H])C([H])C(N(O)C(O)C([H])([H])[H])C([H])C1[H]

[XYZ] 20 H8 C8 N1 O3 C -3.709 0.126 0.242 C -2.318 -0.432 -0.063 O -2.119 -1.535 -0.629 N -1.333 0.438 0.163 O -1.721 1.615 0.599 C 0.030 0.152 0.106 C 0.651 -1.189 0.088 C 2.028 -1.238 -0.124 C 2.816 -0.116 -0.167 O 4.218 -0.129 -0.168 C 2.307 1.138 0.027 C 0.899 1.289 0.076 H -3.657 0.570 1.224 H -3.893 0.983 -0.444 H -4.461 -0.693 0.069 H 0.043 -2.056 0.028 H 2.506 -2.221 -0.157 H 4.630 -1.139 0.110 H 2.925 2.000 0.006 H 0.529 2.308 0.145[\XYZ]

[V2000] ChemNLP 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -3.7087 0.1259 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3184 -0.4316 -0.0631 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1189 -1.5354 -0.6289 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.3330 0.4382 0.1634 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 1.6148 0.5993 O 0 0 0 0 0 1 0 0 0 0 0 0 0.0300 0.1516 0.1063 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6510 -1.1887 0.0878 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0279 -1.2381 -0.1239 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8159 -0.1157 -0.1672 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2178 -0.1288 -0.1675 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3072 1.1379 0.0271 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8988 1.2889 0.0759 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6571 0.5701 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8934 0.9826 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 -0.6933 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0432 -2.0558 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 -2.2207 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 -1.1386 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 2.0005 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 2.3084 0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 12 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 11 1 0 10 18 1 0 11 12 1 0 11 19 1 0 12 20 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 20 20 0 0 0 M V30 BEGIN ATOM M V30 1 C -3.708714 0.125886 0.241631 0 M V30 2 C -2.318448 -0.431621 -0.063058 0 VAL=3 M V30 3 O -2.118887 -1.535381 -0.628917 0 VAL=1 M V30 4 N -1.332979 0.438192 0.163406 0 M V30 5 O -1.721279 1.614805 0.599261 0 VAL=1 M V30 6 C 0.030040 0.151554 0.106323 0 VAL=3 M V30 7 C 0.651025 -1.188701 0.087819 0 VAL=3 M V30 8 C 2.027930 -1.238147 -0.123912 0 VAL=3 M V30 9 C 2.815881 -0.115677 -0.167151 0 VAL=3 M V30 10 O 4.217805 -0.128816 -0.167522 0 M V30 11 C 2.307211 1.137937 0.027101 0 VAL=3 M V30 12 C 0.898777 1.288919 0.075853 0 VAL=3 M V30 13 H -3.657083 0.570135 1.224445 0 M V30 14 H -3.893420 0.982642 -0.443725 0 M V30 15 H -4.461499 -0.693299 0.068669 0 M V30 16 H 0.043201 -2.055817 0.027909 0 M V30 17 H 2.506027 -2.220666 -0.156792 0 M V30 18 H 4.630141 -1.138642 0.110229 0 M V30 19 H 2.924869 2.000487 0.005581 0 M V30 20 H 0.529251 2.308372 0.144852 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 13 M V30 3 1 1 14 M V30 4 1 1 15 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 4 5 M V30 8 1 4 6 M V30 9 1 6 7 M V30 10 1 6 12 M V30 11 1 7 8 M V30 12 1 7 16 M V30 13 1 8 9 M V30 14 1 8 17 M V30 15 1 9 10 M V30 16 1 9 11 M V30 17 1 10 18 M V30 18 1 11 12 M V30 19 1 11 19 M V30 20 1 12 20 M V30 END BOND M V30 END CTAB M END [\V3000]

545ba557a35a55b1bb460a723db497d803cf34870960f52eda55ef7242d9c3d1

[H]OC1C([H])C([H])C(N(O)C(O)C([H])([H])[H])C([H])C1[H]

[XYZ] 20 H8 C8 N1 O3 C -1.941 -1.861 0.495 C -2.345 -0.437 0.083 O -3.549 -0.192 -0.029 N -1.361 0.496 -0.052 O -1.694 1.781 -0.081 C 0.009 0.241 -0.041 C 0.854 1.267 0.437 C 2.222 1.114 0.466 C 2.799 -0.063 -0.016 O 4.178 -0.200 0.023 C 1.993 -1.063 -0.549 C 0.613 -0.914 -0.572 H -1.021 -1.892 1.078 H -2.758 -2.255 1.100 H -1.838 -2.505 -0.379 H 0.390 2.183 0.783 H 2.863 1.899 0.852 H 4.419 -1.048 -0.370 H 2.450 -1.957 -0.966 H 0.021 -1.680 -1.056[\XYZ]

[V2000] ChemNLP 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.9408 -1.8612 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3454 -0.4372 0.0829 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5489 -0.1915 -0.0295 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.3606 0.4958 -0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 1.7808 -0.0807 O 0 0 0 0 0 1 0 0 0 0 0 0 0.0085 0.2408 -0.0406 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8538 1.2669 0.4366 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2224 1.1140 0.4660 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7995 -0.0633 -0.0157 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1779 -0.2000 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9934 -1.0630 -0.5489 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6129 -0.9137 -0.5724 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0214 -1.8916 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 -2.2551 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8382 -2.5052 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3905 2.1835 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8629 1.8992 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4192 -1.0476 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -1.9574 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 -1.6800 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 12 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 11 1 0 10 18 1 0 11 12 1 0 11 19 1 0 12 20 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 20 20 0 0 0 M V30 BEGIN ATOM M V30 1 C -1.940808 -1.861241 0.495040 0 M V30 2 C -2.345378 -0.437222 0.082940 0 VAL=3 M V30 3 O -3.548903 -0.191508 -0.029499 0 VAL=1 M V30 4 N -1.360557 0.495774 -0.052056 0 M V30 5 O -1.694420 1.780805 -0.080661 0 VAL=1 M V30 6 C 0.008508 0.240752 -0.040560 0 VAL=3 M V30 7 C 0.853816 1.266946 0.436577 0 VAL=3 M V30 8 C 2.222407 1.114033 0.466049 0 VAL=3 M V30 9 C 2.799464 -0.063306 -0.015699 0 VAL=3 M V30 10 O 4.177910 -0.199983 0.023234 0 M V30 11 C 1.993404 -1.063039 -0.548860 0 VAL=3 M V30 12 C 0.612864 -0.913724 -0.572449 0 VAL=3 M V30 13 H -1.021419 -1.891561 1.077714 0 M V30 14 H -2.758232 -2.255062 1.100444 0 M V30 15 H -1.838184 -2.505168 -0.379113 0 M V30 16 H 0.390485 2.183479 0.783478 0 M V30 17 H 2.862936 1.899243 0.852389 0 M V30 18 H 4.419173 -1.047553 -0.370345 0 M V30 19 H 2.450050 -1.957429 -0.965956 0 M V30 20 H 0.020816 -1.680014 -1.056353 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 13 M V30 3 1 1 14 M V30 4 1 1 15 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 4 5 M V30 8 1 4 6 M V30 9 1 6 7 M V30 10 1 6 12 M V30 11 1 7 8 M V30 12 1 7 16 M V30 13 1 8 9 M V30 14 1 8 17 M V30 15 1 9 10 M V30 16 1 9 11 M V30 17 1 10 18 M V30 18 1 11 12 M V30 19 1 11 19 M V30 20 1 12 20 M V30 END BOND M V30 END CTAB M END [\V3000]

ac212b1202ee347b893bea2015e3c980dbb7aa2d080731ab546a584f4e5af9a0

[H]OC1C([H])C([H])C(N(O)C(O)C([H])([H])[H])C([H])C1[H]

[XYZ] 20 H8 C8 N1 O3 C -1.451 -1.754 0.486 C -2.215 -0.509 0.186 O -3.404 -0.522 0.083 N -1.334 0.647 -0.091 O -1.653 1.940 0.235 C -0.035 0.420 -0.440 C 0.852 1.391 0.106 C 2.213 1.072 0.335 C 2.622 -0.194 0.074 O 3.886 -0.454 0.556 C 1.828 -1.008 -0.687 C 0.431 -0.781 -0.957 H -0.517 -1.487 0.926 H -2.012 -2.350 1.256 H -1.266 -2.435 -0.353 H 0.205 2.219 0.455 H 2.801 1.810 0.892 H 4.149 -1.331 0.474 H 2.074 -1.938 -1.278 H -0.093 -1.301 -1.742[\XYZ]

[V2000] ChemNLP 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.4512 -1.7540 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2152 -0.5090 0.1858 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4042 -0.5224 0.0826 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.3337 0.6468 -0.0907 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 1.9405 0.2351 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.0349 0.4202 -0.4398 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8523 1.3906 0.1057 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2134 1.0717 0.3355 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6224 -0.1935 0.0736 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8859 -0.4544 0.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 -1.0077 -0.6865 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4308 -0.7813 -0.9573 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5172 -1.4866 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0123 -2.3495 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 -2.4349 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 2.2186 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8010 1.8096 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1494 -1.3309 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0737 -1.9385 -1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0926 -1.3006 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 12 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 11 1 0 10 18 1 0 11 12 1 0 11 19 1 0 12 20 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 20 20 0 0 0 M V30 BEGIN ATOM M V30 1 C -1.451150 -1.754023 0.486355 0 M V30 2 C -2.215176 -0.508950 0.185797 0 VAL=3 M V30 3 O -3.404175 -0.522393 0.082569 0 VAL=1 M V30 4 N -1.333731 0.646820 -0.090719 0 M V30 5 O -1.652999 1.940480 0.235071 0 VAL=1 M V30 6 C -0.034915 0.420222 -0.439800 0 VAL=3 M V30 7 C 0.852336 1.390557 0.105723 0 VAL=3 M V30 8 C 2.213448 1.071681 0.335498 0 VAL=3 M V30 9 C 2.622383 -0.193540 0.073613 0 VAL=3 M V30 10 O 3.885873 -0.454359 0.555783 0 M V30 11 C 1.827830 -1.007729 -0.686540 0 VAL=3 M V30 12 C 0.430820 -0.781266 -0.957259 0 VAL=3 M V30 13 H -0.517230 -1.486637 0.926002 0 M V30 14 H -2.012255 -2.349538 1.255989 0 M V30 15 H -1.265732 -2.434919 -0.352676 0 M V30 16 H 0.205328 2.218609 0.455261 0 M V30 17 H 2.800975 1.809589 0.892322 0 M V30 18 H 4.149400 -1.330912 0.474283 0 M V30 19 H 2.073691 -1.938483 -1.278344 0 M V30 20 H -0.092623 -1.300648 -1.742168 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 13 M V30 3 1 1 14 M V30 4 1 1 15 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 4 5 M V30 8 1 4 6 M V30 9 1 6 7 M V30 10 1 6 12 M V30 11 1 7 8 M V30 12 1 7 16 M V30 13 1 8 9 M V30 14 1 8 17 M V30 15 1 9 10 M V30 16 1 9 11 M V30 17 1 10 18 M V30 18 1 11 12 M V30 19 1 11 19 M V30 20 1 12 20 M V30 END BOND M V30 END CTAB M END [\V3000]

d9425a0a97560c31842742ce1616f193b782992db6848c2d3952ff2541813129

[H]OC1C([H])C([H])C(N(O)C(O)C([H])([H])[H])C([H])C1[H]

[XYZ] 20 H8 C8 N1 O3 C -1.355 -1.544 1.020 C -2.099 -0.454 0.200 O -3.304 -0.722 0.041 N -1.442 0.670 -0.218 O -1.863 1.876 -0.339 C -0.023 0.536 -0.222 C 0.764 1.303 0.605 C 2.097 0.820 0.760 C 2.563 -0.281 0.051 O 3.893 -0.737 0.368 C 1.907 -0.771 -1.097 C 0.571 -0.407 -1.143 H -0.568 -1.032 1.513 H -2.139 -1.896 1.558 H -0.746 -2.390 0.577 H 0.416 1.924 1.394 H 2.803 1.239 1.519 H 4.368 -0.468 -0.433 H 2.237 -1.608 -1.808 H -0.033 -0.935 -1.917[\XYZ]

[V2000] ChemNLP 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.3547 -1.5444 1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 -0.4538 0.2001 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3040 -0.7217 0.0412 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.4423 0.6696 -0.2181 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8635 1.8760 -0.3394 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.0233 0.5356 -0.2217 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7640 1.3027 0.6050 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0968 0.8196 0.7595 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5631 -0.2812 0.0510 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8935 -0.7372 0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 -0.7709 -1.0974 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5710 -0.4075 -1.1433 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5679 -1.0321 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 -1.8955 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 -2.3899 0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 1.9237 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8034 1.2394 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3677 -0.4679 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2368 -1.6076 -1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 -0.9346 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 12 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 11 1 0 10 18 1 0 11 12 1 0 11 19 1 0 12 20 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 20 20 0 0 0 M V30 BEGIN ATOM M V30 1 C -1.354665 -1.544409 1.020253 0 M V30 2 C -2.098684 -0.453758 0.200065 0 VAL=3 M V30 3 O -3.303953 -0.721659 0.041211 0 VAL=1 M V30 4 N -1.442253 0.669638 -0.218052 0 M V30 5 O -1.863493 1.875999 -0.339390 0 VAL=1 M V30 6 C -0.023328 0.535616 -0.221735 0 VAL=3 M V30 7 C 0.764012 1.302671 0.604994 0 VAL=3 M V30 8 C 2.096847 0.819602 0.759511 0 VAL=3 M V30 9 C 2.563077 -0.281240 0.050956 0 VAL=3 M V30 10 O 3.893454 -0.737183 0.368206 0 M V30 11 C 1.907015 -0.770904 -1.097368 0 VAL=3 M V30 12 C 0.571024 -0.407483 -1.143325 0 VAL=3 M V30 13 H -0.567946 -1.032118 1.512767 0 M V30 14 H -2.138712 -1.895543 1.557856 0 M V30 15 H -0.745899 -2.389858 0.577269 0 M V30 16 H 0.415752 1.923714 1.394485 0 M V30 17 H 2.803370 1.239403 1.519195 0 M V30 18 H 4.367657 -0.467885 -0.433234 0 M V30 19 H 2.236846 -1.607627 -1.808252 0 M V30 20 H -0.032954 -0.934582 -1.917078 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 13 M V30 3 1 1 14 M V30 4 1 1 15 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 4 5 M V30 8 1 4 6 M V30 9 1 6 7 M V30 10 1 6 12 M V30 11 1 7 8 M V30 12 1 7 16 M V30 13 1 8 9 M V30 14 1 8 17 M V30 15 1 9 10 M V30 16 1 9 11 M V30 17 1 10 18 M V30 18 1 11 12 M V30 19 1 11 19 M V30 20 1 12 20 M V30 END BOND M V30 END CTAB M END [\V3000]

caeb601608e1d0edb42462e766c12a4bcb18838dd70f1e612dcd113b28192ee3

[H]OC1C([H])C([H])C(N(O)C(O)C([H])([H])[H])C([H])C1[H]

[XYZ] 20 H8 C8 N1 O3 C -2.383 -1.845 0.029 C -2.500 -0.351 0.056 O -3.578 0.129 0.023 N -1.301 0.337 0.045 O -1.376 1.667 -0.130 C 0.062 -0.066 0.232 C 0.756 1.181 0.535 C 2.122 1.224 0.220 C 2.779 -0.023 -0.168 O 4.224 0.310 -0.417 C 2.199 -1.287 -0.114 C 0.700 -1.314 0.025 H -1.670 -2.129 0.745 H -3.440 -2.253 0.027 H -1.848 -2.212 -0.815 H 0.189 2.017 0.922 H 2.767 2.062 0.517 H 4.734 -0.500 -0.372 H 2.929 -1.983 -0.325 H 0.294 -2.318 -0.171[\XYZ]

[V2000] ChemNLP 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -2.3827 -1.8451 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -0.3508 0.0564 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5785 0.1289 0.0230 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.3012 0.3369 0.0447 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 1.6673 -0.1295 O 0 0 0 0 0 1 0 0 0 0 0 0 0.0617 -0.0665 0.2318 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7560 1.1807 0.5355 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1225 1.2243 0.2200 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7789 -0.0233 -0.1684 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2245 0.3102 -0.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1994 -1.2867 -0.1137 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7005 -1.3144 0.0255 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6700 -2.1286 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 -2.2529 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 -2.2116 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 2.0171 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7674 2.0625 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7343 -0.5004 -0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9293 -1.9835 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2935 -2.3181 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 12 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 11 1 0 10 18 1 0 11 12 1 0 11 19 1 0 12 20 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 20 20 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.382697 -1.845054 0.028543 0 M V30 2 C -2.499540 -0.350827 0.056422 0 VAL=3 M V30 3 O -3.578492 0.128881 0.023011 0 VAL=1 M V30 4 N -1.301246 0.336921 0.044735 0 M V30 5 O -1.376379 1.667306 -0.129528 0 VAL=1 M V30 6 C 0.061662 -0.066486 0.231822 0 VAL=3 M V30 7 C 0.756033 1.180707 0.535469 0 VAL=3 M V30 8 C 2.122473 1.224315 0.220046 0 VAL=3 M V30 9 C 2.778855 -0.023270 -0.168447 0 VAL=3 M V30 10 O 4.224459 0.310250 -0.417488 0 M V30 11 C 2.199421 -1.286659 -0.113731 0 VAL=3 M V30 12 C 0.700479 -1.314390 0.025468 0 VAL=3 M V30 13 H -1.669969 -2.128642 0.745273 0 M V30 14 H -3.440127 -2.252887 0.027353 0 M V30 15 H -1.848076 -2.211607 -0.814980 0 M V30 16 H 0.189290 2.017090 0.922248 0 M V30 17 H 2.767402 2.062459 0.516602 0 M V30 18 H 4.734340 -0.500416 -0.372365 0 M V30 19 H 2.929293 -1.983488 -0.325184 0 M V30 20 H 0.293504 -2.318084 -0.171493 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 13 M V30 3 1 1 14 M V30 4 1 1 15 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 4 5 M V30 8 1 4 6 M V30 9 1 6 7 M V30 10 1 6 12 M V30 11 1 7 8 M V30 12 1 7 16 M V30 13 1 8 9 M V30 14 1 8 17 M V30 15 1 9 10 M V30 16 1 9 11 M V30 17 1 10 18 M V30 18 1 11 12 M V30 19 1 11 19 M V30 20 1 12 20 M V30 END BOND M V30 END CTAB M END [\V3000]

e885b75599e2a815cd97ec16ebf432a94f0f3f3c73c372ccae4812b8806311c7

[H]OC1C([H])C([H])C(N(O)C(O)C([H])([H])[H])C([H])C1[H]

[XYZ] 20 H8 C8 N1 O3 C -1.939 -1.780 0.659 C -2.372 -0.430 0.054 O -3.580 -0.227 -0.212 N -1.363 0.478 0.010 O -1.676 1.783 -0.073 C -0.002 0.218 0.021 C 0.848 1.240 0.500 C 2.210 1.095 0.535 C 2.814 -0.033 -0.102 O 4.203 -0.214 -0.025 C 2.010 -1.032 -0.639 C 0.629 -0.926 -0.576 H -1.097 -1.741 1.386 H -2.847 -2.125 1.183 H -1.669 -2.447 -0.144 H 0.295 2.083 0.968 H 2.821 1.877 0.937 H 4.416 -1.080 -0.358 H 2.523 -1.903 -1.075 H 0.022 -1.729 -0.929[\XYZ]

[V2000] ChemNLP 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.9393 -1.7800 0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3718 -0.4303 0.0536 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5803 -0.2274 -0.2118 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.3631 0.4784 0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6765 1.7833 -0.0732 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.0015 0.2175 0.0209 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8479 1.2398 0.4999 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2098 1.0950 0.5347 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8138 -0.0335 -0.1023 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2026 -0.2137 -0.0251 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 -1.0319 -0.6394 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6289 -0.9262 -0.5761 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0972 -1.7414 1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 -2.1250 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6688 -2.4469 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2951 2.0830 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 1.8770 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4159 -1.0800 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5229 -1.9028 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0219 -1.7285 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 12 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 11 1 0 10 18 1 0 11 12 1 0 11 19 1 0 12 20 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 20 20 0 0 0 M V30 BEGIN ATOM M V30 1 C -1.939290 -1.780012 0.659225 0 M V30 2 C -2.371769 -0.430340 0.053574 0 VAL=3 M V30 3 O -3.580299 -0.227352 -0.211791 0 VAL=1 M V30 4 N -1.363120 0.478350 0.009835 0 M V30 5 O -1.676465 1.783340 -0.073231 0 VAL=1 M V30 6 C -0.001541 0.217542 0.020903 0 VAL=3 M V30 7 C 0.847902 1.239768 0.499943 0 VAL=3 M V30 8 C 2.209759 1.094968 0.534654 0 VAL=3 M V30 9 C 2.813757 -0.033465 -0.102318 0 VAL=3 M V30 10 O 4.202644 -0.213742 -0.025136 0 M V30 11 C 2.009681 -1.031912 -0.639376 0 VAL=3 M V30 12 C 0.628886 -0.926232 -0.576089 0 VAL=3 M V30 13 H -1.097220 -1.741358 1.386456 0 M V30 14 H -2.847074 -2.125018 1.182821 0 M V30 15 H -1.668759 -2.446934 -0.144218 0 M V30 16 H 0.295061 2.083008 0.968020 0 M V30 17 H 2.821371 1.877050 0.937074 0 M V30 18 H 4.415928 -1.080042 -0.357963 0 M V30 19 H 2.522910 -1.902778 -1.075024 0 M V30 20 H 0.021873 -1.728521 -0.928860 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 13 M V30 3 1 1 14 M V30 4 1 1 15 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 4 5 M V30 8 1 4 6 M V30 9 1 6 7 M V30 10 1 6 12 M V30 11 1 7 8 M V30 12 1 7 16 M V30 13 1 8 9 M V30 14 1 8 17 M V30 15 1 9 10 M V30 16 1 9 11 M V30 17 1 10 18 M V30 18 1 11 12 M V30 19 1 11 19 M V30 20 1 12 20 M V30 END BOND M V30 END CTAB M END [\V3000]

c3caa112912673f94ce75386936094902ebeef05505050a23eedb364e806cbe6

[H]OC1C([H])C([H])C(N(O)C(O)C([H])([H])[H])C([H])C1[H]

[XYZ] 20 H8 C8 N1 O3 C -1.977 -1.820 0.595 C -2.351 -0.446 0.023 O -3.552 -0.244 -0.198 N -1.343 0.492 0.018 O -1.673 1.798 -0.112 C 0.003 0.242 0.056 C 0.872 1.250 0.580 C 2.245 1.082 0.470 C 2.797 -0.074 -0.054 O 4.183 -0.153 -0.059 C 1.969 -1.071 -0.594 C 0.599 -0.919 -0.497 H -1.048 -1.825 1.175 H -2.751 -2.101 1.294 H -1.960 -2.521 -0.244 H 0.440 2.193 0.874 H 2.944 1.820 0.796 H 4.474 -0.901 -0.612 H 2.458 -1.948 -1.041 H -0.087 -1.642 -0.988[\XYZ]

[V2000] ChemNLP 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.9768 -1.8197 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 -0.4455 0.0231 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5520 -0.2439 -0.1981 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.3427 0.4917 0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6731 1.7985 -0.1115 O 0 0 0 0 0 1 0 0 0 0 0 0 0.0032 0.2420 0.0558 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8716 1.2500 0.5798 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2452 1.0816 0.4701 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7973 -0.0737 -0.0536 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1833 -0.1535 -0.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9687 -1.0714 -0.5935 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5990 -0.9186 -0.4975 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0484 -1.8249 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 -2.1010 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 -2.5210 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 2.1928 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9444 1.8198 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4742 -0.9010 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4582 -1.9480 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0868 -1.6415 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 12 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 11 1 0 10 18 1 0 11 12 1 0 11 19 1 0 12 20 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 20 20 0 0 0 M V30 BEGIN ATOM M V30 1 C -1.976841 -1.819718 0.595221 0 M V30 2 C -2.351446 -0.445530 0.023065 0 VAL=3 M V30 3 O -3.552028 -0.243907 -0.198130 0 VAL=1 M V30 4 N -1.342681 0.491709 0.017740 0 M V30 5 O -1.673089 1.798483 -0.111509 0 VAL=1 M V30 6 C 0.003164 0.241955 0.055816 0 VAL=3 M V30 7 C 0.871588 1.250046 0.579834 0 VAL=3 M V30 8 C 2.245156 1.081588 0.470058 0 VAL=3 M V30 9 C 2.797338 -0.073657 -0.053615 0 VAL=3 M V30 10 O 4.183286 -0.153485 -0.059179 0 M V30 11 C 1.968691 -1.071425 -0.593531 0 VAL=3 M V30 12 C 0.599011 -0.918631 -0.497455 0 VAL=3 M V30 13 H -1.048422 -1.824929 1.174642 0 M V30 14 H -2.751098 -2.101045 1.294157 0 M V30 15 H -1.960309 -2.520960 -0.244414 0 M V30 16 H 0.440148 2.192827 0.874195 0 M V30 17 H 2.944372 1.819808 0.796361 0 M V30 18 H 4.474160 -0.901031 -0.611615 0 M V30 19 H 2.458191 -1.948046 -1.041036 0 M V30 20 H -0.086775 -1.641525 -0.988427 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 13 M V30 3 1 1 14 M V30 4 1 1 15 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 4 5 M V30 8 1 4 6 M V30 9 1 6 7 M V30 10 1 6 12 M V30 11 1 7 8 M V30 12 1 7 16 M V30 13 1 8 9 M V30 14 1 8 17 M V30 15 1 9 10 M V30 16 1 9 11 M V30 17 1 10 18 M V30 18 1 11 12 M V30 19 1 11 19 M V30 20 1 12 20 M V30 END BOND M V30 END CTAB M END [\V3000]

6369647c791df65a7c3435d62508c63e72050e6fb7c188999f839f7399dc0dbc

[H]OC1C([H])C([H])C(N(O)C(O)C([H])([H])[H])C([H])C1[H]

[XYZ] 20 H8 C8 N1 O3 C -1.826 -1.889 0.505 C -2.338 -0.458 0.113 O -3.544 -0.319 0.117 N -1.379 0.547 -0.025 O -1.657 1.880 -0.222 C -0.029 0.315 -0.123 C 0.850 1.270 0.429 C 2.198 1.085 0.489 C 2.766 -0.081 0.029 O 4.146 -0.296 0.162 C 1.967 -1.037 -0.663 C 0.590 -0.820 -0.682 H -0.744 -1.840 0.839 H -2.460 -2.173 1.330 H -1.861 -2.546 -0.360 H 0.384 2.179 0.764 H 2.825 1.737 1.065 H 4.407 -1.119 -0.329 H 2.346 -1.929 -1.193 H 0.041 -1.513 -1.290[\XYZ]

[V2000] ChemNLP 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.8258 -1.8895 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 -0.4580 0.1128 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5442 -0.3191 0.1173 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.3791 0.5473 -0.0251 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6566 1.8795 -0.2221 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.0290 0.3151 -0.1228 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8496 1.2704 0.4287 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1977 1.0848 0.4892 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7656 -0.0813 0.0292 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1460 -0.2958 0.1625 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 -1.0366 -0.6630 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5903 -0.8200 -0.6817 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7441 -1.8397 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 -2.1732 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8612 -2.5458 -0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 2.1789 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8249 1.7372 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4066 -1.1193 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 -1.9292 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 -1.5128 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 12 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 11 1 0 10 18 1 0 11 12 1 0 11 19 1 0 12 20 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 20 20 0 0 0 M V30 BEGIN ATOM M V30 1 C -1.825795 -1.889497 0.504608 0 M V30 2 C -2.337756 -0.457998 0.112840 0 VAL=3 M V30 3 O -3.544188 -0.319136 0.117289 0 VAL=1 M V30 4 N -1.379087 0.547340 -0.025077 0 M V30 5 O -1.656575 1.879529 -0.222110 0 VAL=1 M V30 6 C -0.028951 0.315110 -0.122807 0 VAL=3 M V30 7 C 0.849581 1.270438 0.428727 0 VAL=3 M V30 8 C 2.197702 1.084841 0.489227 0 VAL=3 M V30 9 C 2.765644 -0.081322 0.029201 0 VAL=3 M V30 10 O 4.145965 -0.295756 0.162495 0 M V30 11 C 1.966546 -1.036615 -0.662972 0 VAL=3 M V30 12 C 0.590258 -0.820024 -0.681650 0 VAL=3 M V30 13 H -0.744140 -1.839657 0.838523 0 M V30 14 H -2.459866 -2.173163 1.329805 0 M V30 15 H -1.861184 -2.545816 -0.359683 0 M V30 16 H 0.384010 2.178874 0.764320 0 M V30 17 H 2.824914 1.737163 1.064708 0 M V30 18 H 4.406633 -1.119260 -0.329335 0 M V30 19 H 2.345769 -1.929241 -1.193418 0 M V30 20 H 0.040822 -1.512790 -1.289786 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 13 M V30 3 1 1 14 M V30 4 1 1 15 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 4 5 M V30 8 1 4 6 M V30 9 1 6 7 M V30 10 1 6 12 M V30 11 1 7 8 M V30 12 1 7 16 M V30 13 1 8 9 M V30 14 1 8 17 M V30 15 1 9 10 M V30 16 1 9 11 M V30 17 1 10 18 M V30 18 1 11 12 M V30 19 1 11 19 M V30 20 1 12 20 M V30 END BOND M V30 END CTAB M END [\V3000]

a808d4cfafb7deeb29ad730cb26d8f6f08a4347ff202372e7b3f393ebbecf8c0

[H]C1C([H])C2C(C([H])C1I)C1NC([H])N([H])N1C([H])([H])C1C(C([H])([H])[H])NC([H])N21

[XYZ] 30 H11 C13 I1 N5 C 3.806 -1.442 0.086 C 2.347 -1.510 -0.202 N 1.838 -2.469 -1.033 C 0.550 -2.303 -1.078 N 0.158 -1.240 -0.302 C 1.322 -0.730 0.260 C 1.302 0.431 1.195 N 0.671 1.567 0.525 N 1.224 2.798 0.460 C 0.321 3.593 -0.125 N -0.765 2.919 -0.416 C -0.546 1.650 -0.021 C -1.504 0.578 -0.122 C -2.858 0.951 -0.167 C -3.867 0.007 -0.233 I -5.881 0.598 -0.289 C -3.518 -1.344 -0.257 C -2.191 -1.733 -0.245 C -1.164 -0.788 -0.188 H 4.057 -0.542 0.646 H 4.366 -1.450 -0.849 H 4.112 -2.315 0.665 H -0.136 -2.880 -1.673 H 2.316 0.717 1.478 H 0.721 0.222 2.102 H 2.162 2.953 0.799 H 0.487 4.640 -0.318 H -3.097 2.007 -0.135 H -4.293 -2.099 -0.292 H -1.942 -2.786 -0.271[\XYZ]

[V2000] ChemNLP 3D 30 33 0 0 0 0 0 0 0 0999 V2000 3.8061 -1.4424 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 -1.5101 -0.2020 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8383 -2.4692 -1.0333 N 0 0 0 0 0 2 0 0 0 0 0 0 0.5496 -2.3026 -1.0776 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1577 -1.2402 -0.3019 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 -0.7300 0.2600 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3016 0.4310 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 1.5671 0.5251 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 2.7981 0.4604 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3213 3.5934 -0.1246 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7647 2.9192 -0.4160 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5461 1.6497 -0.0209 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5039 0.5781 -0.1218 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8576 0.9514 -0.1672 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8673 0.0071 -0.2325 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.8813 0.5980 -0.2890 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.5176 -1.3442 -0.2566 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1908 -1.7328 -0.2452 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1636 -0.7884 -0.1882 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0573 -0.5419 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3663 -1.4504 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 -2.3150 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 -2.8803 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 0.7174 1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7207 0.2218 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 2.9532 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 4.6400 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0972 2.0072 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2933 -2.0987 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9419 -2.7865 -0.2714 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 6 1 0 3 4 1 0 4 5 1 0 4 23 1 0 5 6 1 0 5 19 1 0 6 7 1 0 7 8 1 0 7 24 1 0 7 25 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 19 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 29 1 0 18 19 1 0 18 30 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 30 33 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.806065 -1.442424 0.085854 0 M V30 2 C 2.347024 -1.510089 -0.201986 0 VAL=3 M V30 3 N 1.838290 -2.469158 -1.033329 0 VAL=2 M V30 4 C 0.549645 -2.302599 -1.077639 0 VAL=3 M V30 5 N 0.157671 -1.240243 -0.301899 0 M V30 6 C 1.321936 -0.730042 0.260012 0 VAL=3 M V30 7 C 1.301584 0.431035 1.195056 0 M V30 8 N 0.670895 1.567137 0.525089 0 M V30 9 N 1.224187 2.798063 0.460414 0 M V30 10 C 0.321282 3.593427 -0.124625 0 VAL=3 M V30 11 N -0.764724 2.919185 -0.416048 0 VAL=2 M V30 12 C -0.546132 1.649694 -0.020914 0 VAL=3 M V30 13 C -1.503910 0.578089 -0.121783 0 VAL=3 M V30 14 C -2.857618 0.951414 -0.167213 0 VAL=3 M V30 15 C -3.867328 0.007132 -0.232511 0 VAL=3 M V30 16 I -5.881294 0.597957 -0.289037 0 M V30 17 C -3.517580 -1.344178 -0.256569 0 VAL=3 M V30 18 C -2.190755 -1.732814 -0.245232 0 VAL=3 M V30 19 C -1.163633 -0.788403 -0.188152 0 VAL=3 M V30 20 H 4.057303 -0.541931 0.646066 0 M V30 21 H 4.366339 -1.450389 -0.849416 0 M V30 22 H 4.112122 -2.314985 0.665244 0 M V30 23 H -0.135740 -2.880280 -1.673079 0 M V30 24 H 2.316346 0.717398 1.477730 0 M V30 25 H 0.720729 0.221771 2.101864 0 M V30 26 H 2.162195 2.953204 0.798589 0 M V30 27 H 0.487477 4.640009 -0.318447 0 M V30 28 H -3.097188 2.007165 -0.134519 0 M V30 29 H -4.293327 -2.098681 -0.292092 0 M V30 30 H -1.941861 -2.786461 -0.271429 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 6 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 23 M V30 10 1 5 6 M V30 11 1 5 19 M V30 12 1 6 7 M V30 13 1 7 8 M V30 14 1 7 24 M V30 15 1 7 25 M V30 16 1 8 9 M V30 17 1 8 12 M V30 18 1 9 10 M V30 19 1 9 26 M V30 20 1 10 11 M V30 21 1 10 27 M V30 22 1 11 12 M V30 23 1 12 13 M V30 24 1 13 14 M V30 25 1 13 19 M V30 26 1 14 15 M V30 27 1 14 28 M V30 28 1 15 16 M V30 29 1 15 17 M V30 30 1 17 18 M V30 31 1 17 29 M V30 32 1 18 19 M V30 33 1 18 30 M V30 END BOND M V30 END CTAB M END [\V3000]

7c9569745e6386e60304336c472854ec4cc0b2c722dafd0750cfd1ea07ab0cd1

[H]C1C([H])C2C(C([H])C1I)C1NC([H])N([H])N1C([H])([H])C1C(C([H])([H])[H])NC([H])N21

[XYZ] 30 H11 C13 I1 N5 C 3.880 -1.116 -0.275 C 2.427 -1.365 -0.342 N 1.899 -2.534 -0.908 C 0.599 -2.442 -0.826 N 0.152 -1.362 -0.153 C 1.408 -0.702 0.310 C 1.249 0.373 1.306 N 0.679 1.512 0.632 N 1.343 2.719 0.467 C 0.485 3.507 -0.182 N -0.714 2.894 -0.424 C -0.546 1.613 0.129 C -1.492 0.559 0.077 C -2.809 0.972 -0.302 C -3.886 0.087 -0.470 I -5.941 0.598 -0.265 C -3.552 -1.244 -0.626 C -2.257 -1.665 -0.395 C -1.162 -0.854 -0.036 H 4.390 -1.297 -1.220 H 4.296 -1.788 0.442 H 4.037 -0.159 0.178 H -0.094 -3.114 -1.380 H 2.140 0.515 1.884 H 0.477 0.048 2.032 H 2.124 2.744 0.973 H 0.703 4.556 -0.457 H -2.935 2.024 -0.572 H -4.243 -2.045 -0.856 H -1.984 -2.598 -0.805[\XYZ]

[V2000] ChemNLP 3D 30 33 0 0 0 0 0 0 0 0999 V2000 3.8798 -1.1156 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 -1.3648 -0.3424 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8990 -2.5335 -0.9079 N 0 0 0 0 0 2 0 0 0 0 0 0 0.5992 -2.4421 -0.8259 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1520 -1.3616 -0.1535 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4077 -0.7025 0.3102 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2486 0.3729 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 1.5115 0.6315 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 2.7187 0.4671 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 3.5073 -0.1820 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7143 2.8940 -0.4245 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5464 1.6129 0.1285 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4916 0.5589 0.0765 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8087 0.9724 -0.3017 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8863 0.0869 -0.4701 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9406 0.5984 -0.2646 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.5519 -1.2436 -0.6255 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2574 -1.6655 -0.3955 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1621 -0.8535 -0.0360 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3896 -1.2972 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2959 -1.7879 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0372 -0.1586 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 -3.1135 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 0.5147 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4773 0.0480 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1242 2.7436 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7025 4.5564 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9355 2.0238 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2428 -2.0452 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9843 -2.5983 -0.8054 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 6 1 0 3 4 1 0 4 5 1 0 4 23 1 0 5 6 1 0 5 19 1 0 6 7 1 0 7 8 1 0 7 24 1 0 7 25 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 19 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 29 1 0 18 19 1 0 18 30 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 30 33 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.879797 -1.115563 -0.275427 0 M V30 2 C 2.427294 -1.364781 -0.342387 0 VAL=3 M V30 3 N 1.899009 -2.533504 -0.907933 0 VAL=2 M V30 4 C 0.599155 -2.442094 -0.825872 0 VAL=3 M V30 5 N 0.152031 -1.361580 -0.153494 0 M V30 6 C 1.407675 -0.702475 0.310158 0 VAL=3 M V30 7 C 1.248613 0.372863 1.305828 0 M V30 8 N 0.679204 1.511514 0.631511 0 M V30 9 N 1.343024 2.718696 0.467110 0 M V30 10 C 0.484760 3.507301 -0.182031 0 VAL=3 M V30 11 N -0.714344 2.893990 -0.424461 0 VAL=2 M V30 12 C -0.546371 1.612939 0.128536 0 VAL=3 M V30 13 C -1.491611 0.558876 0.076502 0 VAL=3 M V30 14 C -2.808674 0.972414 -0.301690 0 VAL=3 M V30 15 C -3.886267 0.086855 -0.470074 0 VAL=3 M V30 16 I -5.940604 0.598405 -0.264582 0 M V30 17 C -3.551943 -1.243635 -0.625503 0 VAL=3 M V30 18 C -2.257410 -1.665483 -0.395498 0 VAL=3 M V30 19 C -1.162052 -0.853530 -0.035999 0 VAL=3 M V30 20 H 4.389612 -1.297165 -1.219872 0 M V30 21 H 4.295864 -1.787865 0.442460 0 M V30 22 H 4.037165 -0.158564 0.178394 0 M V30 23 H -0.094396 -3.113548 -1.379681 0 M V30 24 H 2.140046 0.514697 1.883755 0 M V30 25 H 0.477279 0.048008 2.031900 0 M V30 26 H 2.124234 2.743594 0.973358 0 M V30 27 H 0.702507 4.556377 -0.457078 0 M V30 28 H -2.935483 2.023812 -0.572484 0 M V30 29 H -4.242847 -2.045162 -0.855770 0 M V30 30 H -1.984309 -2.598327 -0.805446 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 6 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 23 M V30 10 1 5 6 M V30 11 1 5 19 M V30 12 1 6 7 M V30 13 1 7 8 M V30 14 1 7 24 M V30 15 1 7 25 M V30 16 1 8 9 M V30 17 1 8 12 M V30 18 1 9 10 M V30 19 1 9 26 M V30 20 1 10 11 M V30 21 1 10 27 M V30 22 1 11 12 M V30 23 1 12 13 M V30 24 1 13 14 M V30 25 1 13 19 M V30 26 1 14 15 M V30 27 1 14 28 M V30 28 1 15 16 M V30 29 1 15 17 M V30 30 1 17 18 M V30 31 1 17 29 M V30 32 1 18 19 M V30 33 1 18 30 M V30 END BOND M V30 END CTAB M END [\V3000]

6bde2d58275a0b860f41c2458529a11342976dbc57ec5799a461a7d12ae9e15c

[H]C1C([H])C2C(C([H])C1I)C1NC([H])N([H])N1C([H])([H])C1C(C([H])([H])[H])NC([H])N21

[XYZ] 30 H11 C13 I1 N5 C 3.857 -1.406 -0.106 C 2.390 -1.443 -0.168 N 1.868 -2.100 -1.255 C 0.494 -1.959 -1.208 N 0.202 -1.011 -0.254 C 1.327 -0.800 0.501 C 0.952 0.248 1.501 N 0.594 1.455 0.711 N 1.440 2.595 0.510 C 0.814 3.311 -0.421 N -0.341 2.779 -0.804 C -0.481 1.659 -0.122 C -1.569 0.723 -0.093 C -3.026 1.031 -0.081 C -3.900 -0.006 0.043 I -5.964 0.551 -0.333 C -3.455 -1.371 0.037 C -2.083 -1.649 -0.116 C -1.161 -0.622 -0.048 H 4.235 -1.658 0.890 H 4.160 -0.330 -0.179 H 4.305 -2.037 -0.848 H -0.256 -2.214 -1.959 H 1.816 0.499 2.212 H 0.119 -0.082 2.109 H 2.421 2.456 0.433 H 1.119 4.337 -0.610 H -3.551 1.996 -0.014 H -4.090 -2.179 0.459 H -1.816 -2.637 0.011[\XYZ]

[V2000] ChemNLP 3D 30 33 0 0 0 0 0 0 0 0999 V2000 3.8574 -1.4057 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 -1.4427 -0.1681 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8679 -2.1002 -1.2546 N 0 0 0 0 0 2 0 0 0 0 0 0 0.4944 -1.9595 -1.2080 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2017 -1.0105 -0.2538 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 -0.7997 0.5006 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9518 0.2478 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 1.4546 0.7105 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 2.5947 0.5104 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8137 3.3108 -0.4206 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3408 2.7790 -0.8043 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4810 1.6592 -0.1220 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5688 0.7230 -0.0933 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0258 1.0306 -0.0813 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8997 -0.0062 0.0432 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9643 0.5511 -0.3330 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.4549 -1.3710 0.0373 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0830 -1.6486 -0.1156 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1613 -0.6224 -0.0476 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2346 -1.6585 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1600 -0.3305 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3045 -2.0367 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2556 -2.2139 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8156 0.4989 2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 -0.0819 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4215 2.4559 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 4.3371 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5513 1.9956 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0898 -2.1785 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8162 -2.6375 0.0108 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 6 1 0 3 4 1 0 4 5 1 0 4 23 1 0 5 6 1 0 5 19 1 0 6 7 1 0 7 8 1 0 7 24 1 0 7 25 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 19 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 29 1 0 18 19 1 0 18 30 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 30 33 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.857361 -1.405671 -0.106176 0 M V30 2 C 2.389541 -1.442737 -0.168140 0 VAL=3 M V30 3 N 1.867895 -2.100169 -1.254603 0 VAL=2 M V30 4 C 0.494406 -1.959471 -1.208018 0 VAL=3 M V30 5 N 0.201655 -1.010512 -0.253786 0 M V30 6 C 1.327474 -0.799678 0.500554 0 VAL=3 M V30 7 C 0.951781 0.247813 1.501249 0 M V30 8 N 0.594023 1.454616 0.710514 0 M V30 9 N 1.439877 2.594727 0.510369 0 M V30 10 C 0.813672 3.310822 -0.420648 0 VAL=3 M V30 11 N -0.340842 2.779014 -0.804306 0 VAL=2 M V30 12 C -0.481046 1.659186 -0.122018 0 VAL=3 M V30 13 C -1.568750 0.723010 -0.093286 0 VAL=3 M V30 14 C -3.025823 1.030648 -0.081278 0 VAL=3 M V30 15 C -3.899732 -0.006158 0.043206 0 VAL=3 M V30 16 I -5.964253 0.551084 -0.333012 0 M V30 17 C -3.454905 -1.371031 0.037271 0 VAL=3 M V30 18 C -2.082983 -1.648625 -0.115621 0 VAL=3 M V30 19 C -1.161337 -0.622424 -0.047587 0 VAL=3 M V30 20 H 4.234551 -1.658454 0.890389 0 M V30 21 H 4.159957 -0.330468 -0.179039 0 M V30 22 H 4.304511 -2.036734 -0.847897 0 M V30 23 H -0.255552 -2.213926 -1.959275 0 M V30 24 H 1.815595 0.498892 2.212115 0 M V30 25 H 0.118906 -0.081918 2.108570 0 M V30 26 H 2.421487 2.455938 0.433278 0 M V30 27 H 1.119461 4.337084 -0.609993 0 M V30 28 H -3.551263 1.995642 -0.014166 0 M V30 29 H -4.089774 -2.178542 0.459032 0 M V30 30 H -1.816162 -2.637475 0.010806 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 6 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 23 M V30 10 1 5 6 M V30 11 1 5 19 M V30 12 1 6 7 M V30 13 1 7 8 M V30 14 1 7 24 M V30 15 1 7 25 M V30 16 1 8 9 M V30 17 1 8 12 M V30 18 1 9 10 M V30 19 1 9 26 M V30 20 1 10 11 M V30 21 1 10 27 M V30 22 1 11 12 M V30 23 1 12 13 M V30 24 1 13 14 M V30 25 1 13 19 M V30 26 1 14 15 M V30 27 1 14 28 M V30 28 1 15 16 M V30 29 1 15 17 M V30 30 1 17 18 M V30 31 1 17 29 M V30 32 1 18 19 M V30 33 1 18 30 M V30 END BOND M V30 END CTAB M END [\V3000]

cac977fdc8ff095ee301263b62ef9dd22cd1db01e84760e3410703b7a30ab693

[H].[H]C([H])C1NC([H])N2C3C([H])C([H])C(I)C([H])C3C3NC([H])N([H])N3C([H])([H])C12

[XYZ] 30 H11 C13 I1 N5 C 3.641 -1.479 0.545 C 2.170 -1.640 0.191 N 1.870 -2.554 -0.828 C 0.720 -2.239 -1.285 N 0.189 -1.169 -0.615 C 1.130 -0.751 0.352 C 0.928 0.373 1.248 N 0.462 1.539 0.448 N 0.887 2.806 0.702 C 0.224 3.579 -0.036 N -0.615 2.951 -0.797 C -0.507 1.631 -0.446 C -1.491 0.592 -0.638 C -2.847 0.996 -0.546 C -3.832 0.089 -0.431 I -5.768 0.581 -0.114 C -3.466 -1.248 -0.391 C -2.173 -1.690 -0.582 C -1.169 -0.713 -0.667 H 3.791 -1.456 1.601 H 4.063 -0.488 0.039 H 4.230 -2.342 0.067 H 0.058 -2.983 -1.731 H 1.845 0.791 1.680 H 0.244 0.330 2.082 H 1.643 3.023 1.362 H 0.504 4.633 -0.153 H -3.007 2.059 -0.658 H -4.282 -1.806 -0.057 H -1.907 -2.784 -0.635[\XYZ]

[V2000] ChemNLP 3D 30 32 0 0 0 0 0 0 0 0999 V2000 3.6407 -1.4792 0.5453 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1704 -1.6405 0.1908 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8704 -2.5536 -0.8275 N 0 0 0 0 0 2 0 0 0 0 0 0 0.7197 -2.2387 -1.2853 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1888 -1.1690 -0.6154 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 -0.7512 0.3519 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9282 0.3729 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4624 1.5386 0.4482 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 2.8058 0.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 3.5791 -0.0363 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6145 2.9506 -0.7972 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5075 1.6311 -0.4460 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4908 0.5922 -0.6379 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8467 0.9964 -0.5458 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8318 0.0893 -0.4309 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.7684 0.5810 -0.1143 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.4657 -1.2482 -0.3908 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1733 -1.6900 -0.5816 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1694 -0.7134 -0.6673 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7907 -1.4559 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0634 -0.4879 0.0387 H 0 0 0 0 0 15 0 0 0 0 0 0 4.2302 -2.3425 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 -2.9827 -1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8446 0.7906 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 0.3297 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 3.0234 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 4.6335 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0073 2.0585 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2824 -1.8060 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 -2.7835 -0.6348 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 6 1 0 3 4 1 0 4 5 1 0 4 23 1 0 5 6 1 0 5 19 1 0 6 7 1 0 7 8 1 0 7 24 1 0 7 25 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 19 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 29 1 0 18 19 1 0 18 30 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 30 32 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.640715 -1.479177 0.545282 0 VAL=3 M V30 2 C 2.170395 -1.640470 0.190845 0 VAL=3 M V30 3 N 1.870386 -2.553580 -0.827503 0 VAL=2 M V30 4 C 0.719740 -2.238700 -1.285295 0 VAL=3 M V30 5 N 0.188778 -1.169028 -0.615394 0 M V30 6 C 1.129581 -0.751193 0.351941 0 VAL=3 M V30 7 C 0.928173 0.372885 1.248193 0 M V30 8 N 0.462427 1.538568 0.448223 0 M V30 9 N 0.887204 2.805843 0.701951 0 M V30 10 C 0.223694 3.579072 -0.036339 0 VAL=3 M V30 11 N -0.614549 2.950556 -0.797195 0 VAL=2 M V30 12 C -0.507488 1.631092 -0.446030 0 VAL=3 M V30 13 C -1.490819 0.592154 -0.637881 0 VAL=3 M V30 14 C -2.846750 0.996359 -0.545803 0 VAL=3 M V30 15 C -3.831764 0.089349 -0.430871 0 VAL=3 M V30 16 I -5.768414 0.580990 -0.114258 0 M V30 17 C -3.465658 -1.248217 -0.390843 0 VAL=3 M V30 18 C -2.173277 -1.689965 -0.581625 0 VAL=3 M V30 19 C -1.169375 -0.713447 -0.667291 0 VAL=3 M V30 20 H 3.790747 -1.455876 1.600619 0 M V30 21 H 4.063376 -0.487853 0.038738 0 VAL=-1 M V30 22 H 4.230248 -2.342478 0.067300 0 M V30 23 H 0.057938 -2.982698 -1.730804 0 M V30 24 H 1.844595 0.790565 1.679918 0 M V30 25 H 0.244138 0.329658 2.081902 0 M V30 26 H 1.643447 3.023391 1.361702 0 M V30 27 H 0.503952 4.633478 -0.153288 0 M V30 28 H -3.007273 2.058529 -0.658106 0 M V30 29 H -4.282438 -1.806018 -0.056999 0 M V30 30 H -1.907465 -2.783510 -0.634754 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 6 M V30 6 1 3 4 M V30 7 1 4 5 M V30 8 1 4 23 M V30 9 1 5 6 M V30 10 1 5 19 M V30 11 1 6 7 M V30 12 1 7 8 M V30 13 1 7 24 M V30 14 1 7 25 M V30 15 1 8 9 M V30 16 1 8 12 M V30 17 1 9 10 M V30 18 1 9 26 M V30 19 1 10 11 M V30 20 1 10 27 M V30 21 1 11 12 M V30 22 1 12 13 M V30 23 1 13 14 M V30 24 1 13 19 M V30 25 1 14 15 M V30 26 1 14 28 M V30 27 1 15 16 M V30 28 1 15 17 M V30 29 1 17 18 M V30 30 1 17 29 M V30 31 1 18 19 M V30 32 1 18 30 M V30 END BOND M V30 END CTAB M END [\V3000]

dac63b06ce61e5d6e5236839099dea90156be9887122e1f1cda8a4a69713e86d

[H]C1C([H])C2C(C([H])C1I)C1NC([H])N([H])N1C([H])([H])C1C(C([H])([H])[H])NC([H])N21

[XYZ] 30 H11 C13 I1 N5 C 3.815 -1.397 0.010 C 2.345 -1.511 -0.228 N 1.845 -2.485 -1.026 C 0.548 -2.358 -1.051 N 0.158 -1.266 -0.304 C 1.315 -0.727 0.215 C 1.287 0.415 1.174 N 0.653 1.587 0.568 N 1.192 2.810 0.508 C 0.308 3.593 -0.121 N -0.789 2.914 -0.417 C -0.570 1.651 0.011 C -1.513 0.571 -0.123 C -2.861 0.960 -0.163 C -3.873 0.006 -0.224 I -5.867 0.606 -0.299 C -3.514 -1.352 -0.224 C -2.191 -1.752 -0.196 C -1.156 -0.805 -0.179 H 4.066 -0.342 0.318 H 4.333 -1.690 -0.927 H 4.095 -2.117 0.830 H -0.121 -3.008 -1.614 H 2.306 0.698 1.477 H 0.695 0.190 2.057 H 2.133 2.958 0.822 H 0.456 4.633 -0.330 H -3.106 2.007 -0.117 H -4.290 -2.101 -0.231 H -1.959 -2.816 -0.118[\XYZ]

[V2000] ChemNLP 3D 30 33 0 0 0 0 0 0 0 0999 V2000 3.8152 -1.3969 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3446 -1.5110 -0.2282 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8452 -2.4852 -1.0262 N 0 0 0 0 0 2 0 0 0 0 0 0 0.5477 -2.3575 -1.0510 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1578 -1.2657 -0.3038 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -0.7272 0.2149 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2866 0.4145 1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 1.5873 0.5681 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 2.8095 0.5081 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3078 3.5926 -0.1207 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7888 2.9135 -0.4170 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5700 1.6506 0.0112 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5132 0.5709 -0.1232 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8613 0.9603 -0.1632 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8733 0.0064 -0.2244 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.8668 0.6064 -0.2994 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.5143 -1.3517 -0.2236 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1906 -1.7523 -0.1962 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1556 -0.8052 -0.1788 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0657 -0.3417 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3335 -1.6905 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0945 -2.1170 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1213 -3.0080 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 0.6978 1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 0.1900 2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 2.9576 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 4.6325 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1055 2.0065 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 -2.1012 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9591 -2.8163 -0.1177 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 6 1 0 3 4 1 0 4 5 1 0 4 23 1 0 5 6 1 0 5 19 1 0 6 7 1 0 7 8 1 0 7 24 1 0 7 25 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 19 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 29 1 0 18 19 1 0 18 30 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 30 33 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.815161 -1.396907 0.010251 0 M V30 2 C 2.344598 -1.511020 -0.228210 0 VAL=3 M V30 3 N 1.845225 -2.485163 -1.026232 0 VAL=2 M V30 4 C 0.547670 -2.357521 -1.051011 0 VAL=3 M V30 5 N 0.157773 -1.265679 -0.303788 0 M V30 6 C 1.315029 -0.727205 0.214874 0 VAL=3 M V30 7 C 1.286622 0.414544 1.173886 0 M V30 8 N 0.652879 1.587322 0.568150 0 M V30 9 N 1.191931 2.809516 0.508135 0 M V30 10 C 0.307809 3.592645 -0.120726 0 VAL=3 M V30 11 N -0.788840 2.913516 -0.416952 0 VAL=2 M V30 12 C -0.569967 1.650633 0.011221 0 VAL=3 M V30 13 C -1.513217 0.570941 -0.123170 0 VAL=3 M V30 14 C -2.861331 0.960322 -0.163228 0 VAL=3 M V30 15 C -3.873283 0.006393 -0.224379 0 VAL=3 M V30 16 I -5.866831 0.606428 -0.299354 0 M V30 17 C -3.514264 -1.351685 -0.223603 0 VAL=3 M V30 18 C -2.190641 -1.752342 -0.196171 0 VAL=3 M V30 19 C -1.155607 -0.805217 -0.178810 0 VAL=3 M V30 20 H 4.065679 -0.341671 0.318011 0 M V30 21 H 4.333465 -1.690490 -0.927147 0 M V30 22 H 4.094547 -2.117037 0.830025 0 M V30 23 H -0.121283 -3.008035 -1.613616 0 M V30 24 H 2.306042 0.697783 1.477134 0 M V30 25 H 0.695180 0.190021 2.057127 0 M V30 26 H 2.132727 2.957563 0.822484 0 M V30 27 H 0.455935 4.632532 -0.330162 0 M V30 28 H -3.105510 2.006523 -0.117212 0 M V30 29 H -4.289540 -2.101243 -0.230569 0 M V30 30 H -1.959054 -2.816319 -0.117735 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 6 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 23 M V30 10 1 5 6 M V30 11 1 5 19 M V30 12 1 6 7 M V30 13 1 7 8 M V30 14 1 7 24 M V30 15 1 7 25 M V30 16 1 8 9 M V30 17 1 8 12 M V30 18 1 9 10 M V30 19 1 9 26 M V30 20 1 10 11 M V30 21 1 10 27 M V30 22 1 11 12 M V30 23 1 12 13 M V30 24 1 13 14 M V30 25 1 13 19 M V30 26 1 14 15 M V30 27 1 14 28 M V30 28 1 15 16 M V30 29 1 15 17 M V30 30 1 17 18 M V30 31 1 17 29 M V30 32 1 18 19 M V30 33 1 18 30 M V30 END BOND M V30 END CTAB M END [\V3000]

8d1168715532ec5fa64d5435ef39d7d220f6a405f4cf9451262fb0812f5c3250

[H]C1C([H])C2C(C([H])C1I)C1NC([H])N([H])N1C([H])([H])C1C(C([H])([H])[H])NC([H])N21

[XYZ] 30 H11 C13 I1 N5 C 3.826 -1.547 0.063 C 2.382 -1.581 -0.219 N 1.845 -2.650 -0.915 C 0.561 -2.437 -0.981 N 0.190 -1.323 -0.265 C 1.380 -0.713 0.177 C 1.444 0.508 0.986 N 0.734 1.612 0.385 N 1.206 2.872 0.404 C 0.223 3.692 0.027 N -0.844 3.011 -0.208 C -0.533 1.674 -0.029 C -1.475 0.602 -0.058 C -2.824 1.015 -0.017 C -3.841 0.081 -0.224 I -5.921 0.589 -0.307 C -3.478 -1.298 -0.383 C -2.151 -1.707 -0.264 C -1.137 -0.785 -0.175 H 4.060 -0.629 0.660 H 4.404 -1.516 -0.853 H 4.188 -2.378 0.710 H -0.160 -3.074 -1.441 H 2.492 0.781 1.065 H 1.010 0.323 1.988 H 2.225 3.062 0.445 H 0.304 4.798 0.046 H -3.038 2.040 0.263 H -4.282 -2.063 -0.570 H -2.009 -2.778 -0.203[\XYZ]

[V2000] ChemNLP 3D 30 33 0 0 0 0 0 0 0 0999 V2000 3.8261 -1.5471 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -1.5809 -0.2189 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8451 -2.6496 -0.9146 N 0 0 0 0 0 2 0 0 0 0 0 0 0.5611 -2.4367 -0.9810 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1898 -1.3230 -0.2645 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3805 -0.7130 0.1769 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4445 0.5080 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 1.6123 0.3849 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2057 2.8724 0.4045 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2226 3.6922 0.0270 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8437 3.0105 -0.2076 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5334 1.6744 -0.0287 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4752 0.6019 -0.0579 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8244 1.0148 -0.0169 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8406 0.0815 -0.2236 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9208 0.5893 -0.3073 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 -1.2983 -0.3831 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1511 -1.7069 -0.2636 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1368 -0.7850 -0.1746 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0595 -0.6295 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 -1.5162 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1881 -2.3783 0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1600 -3.0735 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 0.7812 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 0.3232 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 3.0624 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3037 4.7978 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0384 2.0398 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2816 -2.0630 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0088 -2.7784 -0.2031 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 6 1 0 3 4 1 0 4 5 1 0 4 23 1 0 5 6 1 0 5 19 1 0 6 7 1 0 7 8 1 0 7 24 1 0 7 25 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 19 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 29 1 0 18 19 1 0 18 30 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 30 33 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.826054 -1.547121 0.063037 0 M V30 2 C 2.381624 -1.580892 -0.218944 0 VAL=3 M V30 3 N 1.845126 -2.649611 -0.914566 0 VAL=2 M V30 4 C 0.561135 -2.436662 -0.981024 0 VAL=3 M V30 5 N 0.189759 -1.323045 -0.264527 0 M V30 6 C 1.380485 -0.713002 0.176941 0 VAL=3 M V30 7 C 1.444486 0.508033 0.985912 0 M V30 8 N 0.733629 1.612339 0.384918 0 M V30 9 N 1.205713 2.872408 0.404470 0 M V30 10 C 0.222612 3.692179 0.027018 0 VAL=3 M V30 11 N -0.843662 3.010549 -0.207552 0 VAL=2 M V30 12 C -0.533446 1.674425 -0.028695 0 VAL=3 M V30 13 C -1.475184 0.601862 -0.057941 0 VAL=3 M V30 14 C -2.824387 1.014795 -0.016889 0 VAL=3 M V30 15 C -3.840629 0.081489 -0.223556 0 VAL=3 M V30 16 I -5.920833 0.589261 -0.307348 0 M V30 17 C -3.478232 -1.298329 -0.383060 0 VAL=3 M V30 18 C -2.151115 -1.706871 -0.263605 0 VAL=3 M V30 19 C -1.136827 -0.785010 -0.174565 0 VAL=3 M V30 20 H 4.059549 -0.629496 0.660480 0 M V30 21 H 4.403804 -1.516161 -0.853421 0 M V30 22 H 4.188116 -2.378313 0.709936 0 M V30 23 H -0.159978 -3.073529 -1.440889 0 M V30 24 H 2.491714 0.781162 1.064640 0 M V30 25 H 1.009626 0.323178 1.988270 0 M V30 26 H 2.225478 3.062424 0.445284 0 M V30 27 H 0.303670 4.797796 0.045567 0 M V30 28 H -3.038442 2.039802 0.263297 0 M V30 29 H -4.281608 -2.063032 -0.569850 0 M V30 30 H -2.008773 -2.778430 -0.203145 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 6 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 23 M V30 10 1 5 6 M V30 11 1 5 19 M V30 12 1 6 7 M V30 13 1 7 8 M V30 14 1 7 24 M V30 15 1 7 25 M V30 16 1 8 9 M V30 17 1 8 12 M V30 18 1 9 10 M V30 19 1 9 26 M V30 20 1 10 11 M V30 21 1 10 27 M V30 22 1 11 12 M V30 23 1 12 13 M V30 24 1 13 14 M V30 25 1 13 19 M V30 26 1 14 15 M V30 27 1 14 28 M V30 28 1 15 16 M V30 29 1 15 17 M V30 30 1 17 18 M V30 31 1 17 29 M V30 32 1 18 19 M V30 33 1 18 30 M V30 END BOND M V30 END CTAB M END [\V3000]

6e656858f229ab85280a8650b1a289b454b73a82b49e44f8a50d5816751cb290

[H]C1C([H])C2C(C([H])C1I)C1NC([H])N([H])N1C([H])([H])C1C(C([H])([H])[H])NC([H])N21

[XYZ] 30 H11 C13 I1 N5 C 3.817 -1.442 -0.025 C 2.344 -1.525 -0.219 N 1.801 -2.445 -1.068 C 0.521 -2.277 -1.080 N 0.149 -1.220 -0.271 C 1.340 -0.717 0.257 C 1.352 0.436 1.207 N 0.709 1.564 0.566 N 1.250 2.798 0.522 C 0.376 3.583 -0.134 N -0.697 2.908 -0.426 C -0.494 1.644 -0.023 C -1.492 0.605 -0.084 C -2.857 0.987 -0.155 C -3.874 0.032 -0.167 I -5.900 0.578 -0.319 C -3.547 -1.326 -0.136 C -2.218 -1.712 -0.162 C -1.167 -0.766 -0.131 H 4.084 -0.682 0.763 H 4.277 -1.202 -1.037 H 4.180 -2.455 0.321 H -0.224 -2.839 -1.644 H 2.361 0.729 1.446 H 0.761 0.243 2.101 H 2.207 2.970 0.827 H 0.539 4.625 -0.423 H -3.094 2.033 -0.126 H -4.342 -2.054 -0.167 H -1.996 -2.762 -0.185[\XYZ]

[V2000] ChemNLP 3D 30 33 0 0 0 0 0 0 0 0999 V2000 3.8174 -1.4425 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 -1.5253 -0.2188 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8013 -2.4446 -1.0684 N 0 0 0 0 0 2 0 0 0 0 0 0 0.5206 -2.2769 -1.0803 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1487 -1.2196 -0.2713 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 -0.7167 0.2566 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3524 0.4362 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7094 1.5639 0.5659 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2504 2.7978 0.5219 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3755 3.5829 -0.1344 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6974 2.9083 -0.4262 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4936 1.6445 -0.0234 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4923 0.6053 -0.0840 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8569 0.9874 -0.1554 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8736 0.0315 -0.1672 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9004 0.5781 -0.3193 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.5474 -1.3257 -0.1362 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2179 -1.7124 -0.1619 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1666 -0.7656 -0.1315 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0836 -0.6819 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 -1.2022 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 -2.4554 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 -2.8390 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3606 0.7287 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7609 0.2427 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 2.9700 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 4.6253 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0939 2.0326 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3419 -2.0539 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 -2.7617 -0.1849 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 6 1 0 3 4 1 0 4 5 1 0 4 23 1 0 5 6 1 0 5 19 1 0 6 7 1 0 7 8 1 0 7 24 1 0 7 25 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 27 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 19 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 29 1 0 18 19 1 0 18 30 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 30 33 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.817435 -1.442461 -0.025364 0 M V30 2 C 2.343921 -1.525300 -0.218756 0 VAL=3 M V30 3 N 1.801338 -2.444642 -1.068439 0 VAL=2 M V30 4 C 0.520639 -2.276860 -1.080340 0 VAL=3 M V30 5 N 0.148711 -1.219642 -0.271317 0 M V30 6 C 1.340405 -0.716696 0.256600 0 VAL=3 M V30 7 C 1.352415 0.436224 1.207179 0 M V30 8 N 0.709382 1.563886 0.565868 0 M V30 9 N 1.250420 2.797812 0.521909 0 M V30 10 C 0.375506 3.582937 -0.134389 0 VAL=3 M V30 11 N -0.697423 2.908272 -0.426231 0 VAL=2 M V30 12 C -0.493563 1.644495 -0.023356 0 VAL=3 M V30 13 C -1.492277 0.605293 -0.084049 0 VAL=3 M V30 14 C -2.856940 0.987380 -0.155379 0 VAL=3 M V30 15 C -3.873579 0.031522 -0.167239 0 VAL=3 M V30 16 I -5.900393 0.578082 -0.319323 0 M V30 17 C -3.547358 -1.325718 -0.136170 0 VAL=3 M V30 18 C -2.217907 -1.712412 -0.161926 0 VAL=3 M V30 19 C -1.166557 -0.765573 -0.131486 0 VAL=3 M V30 20 H 4.083592 -0.681923 0.763424 0 M V30 21 H 4.277475 -1.202155 -1.037467 0 M V30 22 H 4.179797 -2.455403 0.321127 0 M V30 23 H -0.224073 -2.838989 -1.644469 0 M V30 24 H 2.360598 0.728726 1.445918 0 M V30 25 H 0.760918 0.242683 2.100914 0 M V30 26 H 2.207038 2.969960 0.826837 0 M V30 27 H 0.538897 4.625254 -0.423086 0 M V30 28 H -3.093907 2.032606 -0.126488 0 M V30 29 H -4.341884 -2.053948 -0.167105 0 M V30 30 H -1.996196 -2.761741 -0.184877 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 6 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 23 M V30 10 1 5 6 M V30 11 1 5 19 M V30 12 1 6 7 M V30 13 1 7 8 M V30 14 1 7 24 M V30 15 1 7 25 M V30 16 1 8 9 M V30 17 1 8 12 M V30 18 1 9 10 M V30 19 1 9 26 M V30 20 1 10 11 M V30 21 1 10 27 M V30 22 1 11 12 M V30 23 1 12 13 M V30 24 1 13 14 M V30 25 1 13 19 M V30 26 1 14 15 M V30 27 1 14 28 M V30 28 1 15 16 M V30 29 1 15 17 M V30 30 1 17 18 M V30 31 1 17 29 M V30 32 1 18 19 M V30 33 1 18 30 M V30 END BOND M V30 END CTAB M END [\V3000]

36faf0256fc00f0271339b0ed74157b48bb1d8336e1b72dab26eb7afe8b02f77

[H]C1C([H])C(C(O)N(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])C([H])([H])C([H])([H])N([H])([H])C2([H])[H])C(Cl)C(C(F)(F)F)C1[H]

[XYZ] 44 H21 C16 N2 Cl1 O1 F3 C -2.290 -2.998 -0.397 C -1.831 -1.559 -0.647 C -0.858 -1.497 -1.825 C -1.180 -1.016 0.638 N -0.835 0.408 0.524 C 0.428 0.859 0.406 O 0.694 2.052 0.198 C 1.556 -0.113 0.563 C 1.817 -0.685 1.808 C 2.920 -1.506 1.983 C 3.765 -1.764 0.914 C 3.521 -1.190 -0.329 C 4.446 -1.491 -1.488 F 5.424 -2.319 -1.126 F 3.776 -2.072 -2.491 F 5.009 -0.381 -1.968 C 2.423 -0.345 -0.510 Cl 2.111 0.378 -2.029 C -1.972 1.337 0.490 C -1.898 2.384 1.624 C -1.831 3.745 0.928 N -1.322 3.402 -0.417 C -2.019 2.159 -0.807 H -1.440 -3.633 -0.146 H -2.767 -3.395 -1.291 H -3.007 -3.033 0.424 H -2.711 -0.946 -0.884 H 0.017 -2.120 -1.635 H -1.347 -1.855 -2.731 H -0.522 -0.473 -1.994 H -1.862 -1.133 1.487 H -0.267 -1.574 0.851 H 1.159 -0.466 2.641 H 3.121 -1.943 2.953 H 4.625 -2.410 1.040 H -2.879 0.733 0.580 H -2.774 2.322 2.271 H -1.009 2.219 2.235 H -1.140 4.441 1.406 H -2.815 4.210 0.829 H -0.313 3.036 -0.248 H -1.388 4.154 -1.096 H -1.489 1.690 -1.636 H -3.046 2.389 -1.096[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -2.2900 -2.9979 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8308 -1.5594 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8576 -1.4975 -1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1802 -1.0164 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 0.4078 0.5239 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4282 0.8586 0.4056 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6941 2.0520 0.1979 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5560 -0.1135 0.5625 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8172 -0.6847 1.8079 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9200 -1.5056 1.9833 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7650 -1.7635 0.9136 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5206 -1.1904 -0.3291 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4457 -1.4912 -1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4238 -2.3185 -1.1259 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7760 -2.0722 -2.4911 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0086 -0.3807 -1.9681 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4231 -0.3449 -0.5096 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1109 0.3781 -2.0288 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9719 1.3369 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8981 2.3844 1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8312 3.7455 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3216 3.4021 -0.4171 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.0190 2.1587 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4399 -3.6332 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 -3.3951 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0070 -3.0331 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7113 -0.9464 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 -2.1199 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3466 -1.8546 -2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 -0.4734 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8621 -1.1332 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 -1.5745 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 -0.4659 2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -1.9427 2.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 -2.4096 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8786 0.7329 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7741 2.3221 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0092 2.2192 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1396 4.4408 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 4.2097 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 3.0356 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 4.1544 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 1.6897 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0464 2.3892 -1.0963 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 4 1 0 2 27 1 0 3 28 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 5 19 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 34 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 1 0 19 20 1 0 19 23 1 0 19 36 1 0 20 21 1 0 20 37 1 0 20 38 1 0 21 22 1 0 21 39 1 0 21 40 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 43 1 0 23 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 -2.290000 -2.997943 -0.396591 0 M V30 2 C -1.830800 -1.559357 -0.647156 0 M V30 3 C -0.857605 -1.497470 -1.825257 0 M V30 4 C -1.180236 -1.016375 0.638161 0 M V30 5 N -0.835317 0.407823 0.523874 0 M V30 6 C 0.428213 0.858584 0.405581 0 VAL=3 M V30 7 O 0.694134 2.052012 0.197866 0 VAL=1 M V30 8 C 1.556027 -0.113498 0.562507 0 VAL=3 M V30 9 C 1.817203 -0.684703 1.807901 0 VAL=3 M V30 10 C 2.919983 -1.505626 1.983281 0 VAL=3 M V30 11 C 3.765045 -1.763520 0.913601 0 VAL=3 M V30 12 C 3.520610 -1.190425 -0.329071 0 VAL=3 M V30 13 C 4.445714 -1.491235 -1.488407 0 M V30 14 F 5.423827 -2.318536 -1.125915 0 M V30 15 F 3.776028 -2.072213 -2.491102 0 M V30 16 F 5.008649 -0.380682 -1.968122 0 M V30 17 C 2.423126 -0.344907 -0.509560 0 VAL=3 M V30 18 Cl 2.110934 0.378113 -2.028783 0 M V30 19 C -1.971916 1.336946 0.489675 0 M V30 20 C -1.898094 2.384438 1.624493 0 M V30 21 C -1.831232 3.745480 0.928441 0 M V30 22 N -1.321583 3.402094 -0.417061 0 VAL=4 M V30 23 C -2.019001 2.158732 -0.806917 0 M V30 24 H -1.439950 -3.633152 -0.146030 0 M V30 25 H -2.767334 -3.395076 -1.291472 0 M V30 26 H -3.007009 -3.033091 0.423616 0 M V30 27 H -2.711300 -0.946385 -0.883562 0 M V30 28 H 0.017337 -2.119879 -1.635073 0 M V30 29 H -1.346594 -1.854565 -2.730658 0 M V30 30 H -0.521965 -0.473422 -1.994239 0 M V30 31 H -1.862140 -1.133181 1.486521 0 M V30 32 H -0.266917 -1.574471 0.851301 0 M V30 33 H 1.159207 -0.465883 2.641212 0 M V30 34 H 3.121318 -1.942662 2.953295 0 M V30 35 H 4.625378 -2.409596 1.039548 0 M V30 36 H -2.878591 0.732932 0.579905 0 M V30 37 H -2.774142 2.322134 2.271004 0 M V30 38 H -1.009158 2.219189 2.234927 0 M V30 39 H -1.139568 4.440755 1.406117 0 M V30 40 H -2.815367 4.209710 0.828958 0 M V30 41 H -0.313208 3.035601 -0.248256 0 M V30 42 H -1.388385 4.154354 -1.095866 0 M V30 43 H -1.488911 1.689735 -1.636416 0 M V30 44 H -3.046413 2.389225 -1.096269 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 4 M V30 7 1 2 27 M V30 8 1 3 28 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 5 19 M V30 16 1 6 7 M V30 17 1 6 8 M V30 18 1 8 9 M V30 19 1 8 17 M V30 20 1 9 10 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 34 M V30 24 1 11 12 M V30 25 1 11 35 M V30 26 1 12 13 M V30 27 1 12 17 M V30 28 1 13 14 M V30 29 1 13 15 M V30 30 1 13 16 M V30 31 1 17 18 M V30 32 1 19 20 M V30 33 1 19 23 M V30 34 1 19 36 M V30 35 1 20 21 M V30 36 1 20 37 M V30 37 1 20 38 M V30 38 1 21 22 M V30 39 1 21 39 M V30 40 1 21 40 M V30 41 1 22 23 M V30 42 1 22 41 M V30 43 1 22 42 M V30 44 1 23 43 M V30 45 1 23 44 M V30 END BOND M V30 END CTAB M END [\V3000]

19fb5e89de099490abc5f3e325ed9f55b57dee06363748fa04657dd0588a39cd

[H]C1C([H])C(C(O)N(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])C([H])([H])C([H])([H])N([H])([H])C2([H])[H])C(Cl)C(C(F)(F)F)C1[H]

[XYZ] 44 H21 C16 N2 Cl1 O1 F3 C -1.712 -3.078 0.160 C -1.936 -1.578 -0.349 C -0.992 -1.538 -1.555 C -1.135 -0.863 0.758 N -0.620 0.438 0.322 C 0.604 0.957 0.663 O 0.639 2.187 0.727 C 1.696 -0.090 0.703 C 1.974 -0.704 1.894 C 2.925 -1.731 1.885 C 3.663 -1.947 0.739 C 3.422 -1.277 -0.427 C 4.350 -1.553 -1.650 F 5.106 -2.641 -1.263 F 3.837 -1.754 -2.811 F 5.159 -0.569 -1.869 C 2.373 -0.362 -0.570 Cl 2.001 0.529 -1.899 C -1.789 1.301 -0.149 C -2.668 2.170 0.957 C -2.235 3.638 0.885 N -1.263 3.563 -0.263 C -1.445 2.427 -1.094 H -0.625 -3.240 0.230 H -2.252 -3.781 -0.536 H -2.227 -3.178 1.127 H -3.011 -1.391 -0.630 H -0.055 -2.056 -1.280 H -1.348 -1.957 -2.482 H -0.558 -0.536 -1.712 H -1.686 -0.646 1.674 H -0.283 -1.453 1.185 H 1.820 -0.092 2.798 H 3.189 -2.068 2.955 H 4.623 -2.462 0.882 H -2.370 0.616 -0.766 H -3.747 2.127 0.594 H -2.656 1.832 1.982 H -1.773 3.812 1.824 H -2.991 4.356 0.619 H -0.384 3.220 0.244 H -1.066 4.457 -0.744 H -0.562 2.204 -1.642 H -2.116 2.455 -1.946[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -1.7116 -3.0778 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9359 -1.5781 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9918 -1.5379 -1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 -0.8627 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 0.4382 0.3222 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 0.9573 0.6626 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6391 2.1873 0.7270 O 0 0 0 0 0 1 0 0 0 0 0 0 1.6958 -0.0903 0.7034 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9737 -0.7036 1.8937 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9250 -1.7306 1.8847 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6630 -1.9469 0.7392 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4215 -1.2770 -0.4271 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3502 -1.5529 -1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1062 -2.6413 -1.2634 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8371 -1.7541 -2.8110 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1593 -0.5692 -1.8688 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3733 -0.3616 -0.5704 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0005 0.5292 -1.8987 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 1.3012 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6679 2.1705 0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 3.6383 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 3.5635 -0.2626 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.4455 2.4266 -1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 -3.2398 0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2519 -3.7811 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2271 -3.1783 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0113 -1.3912 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 -2.0561 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 -1.9575 -2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5584 -0.5361 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 -0.6458 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -1.4535 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8202 -0.0922 2.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 -2.0675 2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6228 -2.4619 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3702 0.6164 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7469 2.1274 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6556 1.8323 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7726 3.8121 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9913 4.3559 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 3.2201 0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0656 4.4565 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5623 2.2036 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1156 2.4550 -1.9465 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 4 1 0 2 27 1 0 3 28 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 5 19 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 34 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 1 0 19 20 1 0 19 23 1 0 19 36 1 0 20 21 1 0 20 37 1 0 20 38 1 0 21 22 1 0 21 39 1 0 21 40 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 43 1 0 23 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 -1.711591 -3.077771 0.160305 0 M V30 2 C -1.935918 -1.578132 -0.349262 0 M V30 3 C -0.991761 -1.537856 -1.555352 0 M V30 4 C -1.134727 -0.862745 0.757508 0 M V30 5 N -0.619971 0.438188 0.322187 0 M V30 6 C 0.604106 0.957306 0.662561 0 VAL=3 M V30 7 O 0.639088 2.187303 0.727031 0 VAL=1 M V30 8 C 1.695809 -0.090338 0.703399 0 VAL=3 M V30 9 C 1.973655 -0.703628 1.893700 0 VAL=3 M V30 10 C 2.924970 -1.730620 1.884735 0 VAL=3 M V30 11 C 3.663038 -1.946872 0.739206 0 VAL=3 M V30 12 C 3.421501 -1.277031 -0.427110 0 VAL=3 M V30 13 C 4.350234 -1.552878 -1.649712 0 M V30 14 F 5.106222 -2.641317 -1.263365 0 M V30 15 F 3.837114 -1.754104 -2.810997 0 M V30 16 F 5.159292 -0.569157 -1.868842 0 M V30 17 C 2.373287 -0.361647 -0.570366 0 VAL=3 M V30 18 Cl 2.000515 0.529209 -1.898708 0 M V30 19 C -1.788663 1.301171 -0.149290 0 M V30 20 C -2.667943 2.170498 0.957099 0 M V30 21 C -2.235416 3.638259 0.884734 0 M V30 22 N -1.262762 3.563495 -0.262554 0 VAL=4 M V30 23 C -1.445475 2.426559 -1.093813 0 M V30 24 H -0.625056 -3.239768 0.230072 0 M V30 25 H -2.251904 -3.781108 -0.535979 0 M V30 26 H -2.227085 -3.178322 1.126593 0 M V30 27 H -3.011344 -1.391157 -0.629644 0 M V30 28 H -0.054963 -2.056081 -1.280381 0 M V30 29 H -1.348469 -1.957460 -2.482493 0 M V30 30 H -0.558360 -0.536069 -1.711886 0 M V30 31 H -1.686211 -0.645845 1.673793 0 M V30 32 H -0.283327 -1.453490 1.184725 0 M V30 33 H 1.820153 -0.092187 2.798335 0 M V30 34 H 3.188983 -2.067519 2.955403 0 M V30 35 H 4.622808 -2.461945 0.882134 0 M V30 36 H -2.370208 0.616360 -0.766368 0 M V30 37 H -3.746919 2.127427 0.593740 0 M V30 38 H -2.655615 1.832310 1.981519 0 M V30 39 H -1.772643 3.812056 1.823948 0 M V30 40 H -2.991252 4.355885 0.619012 0 M V30 41 H -0.383942 3.220110 0.244456 0 M V30 42 H -1.065602 4.456542 -0.744421 0 M V30 43 H -0.562261 2.203570 -1.641709 0 M V30 44 H -2.115649 2.454965 -1.946487 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 4 M V30 7 1 2 27 M V30 8 1 3 28 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 5 19 M V30 16 1 6 7 M V30 17 1 6 8 M V30 18 1 8 9 M V30 19 1 8 17 M V30 20 1 9 10 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 34 M V30 24 1 11 12 M V30 25 1 11 35 M V30 26 1 12 13 M V30 27 1 12 17 M V30 28 1 13 14 M V30 29 1 13 15 M V30 30 1 13 16 M V30 31 1 17 18 M V30 32 1 19 20 M V30 33 1 19 23 M V30 34 1 19 36 M V30 35 1 20 21 M V30 36 1 20 37 M V30 37 1 20 38 M V30 38 1 21 22 M V30 39 1 21 39 M V30 40 1 21 40 M V30 41 1 22 23 M V30 42 1 22 41 M V30 43 1 22 42 M V30 44 1 23 43 M V30 45 1 23 44 M V30 END BOND M V30 END CTAB M END [\V3000]

c8115b1f4e9a620b15b8252d200d5f479a0c7fe0f5c16b44c3288e05f82396d7

[H]C1C([H])C(C(O)N(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])C([H])([H])C([H])([H])N([H])([H])C2([H])[H])C(Cl)C(C(F)(F)F)C1[H]

[XYZ] 44 H21 C16 N2 Cl1 O1 F3 C -2.548 -2.470 -0.529 C -1.802 -1.152 -0.732 C -0.623 -1.406 -1.741 C -1.112 -0.887 0.613 N -0.744 0.470 0.810 C 0.446 0.919 0.475 O 0.639 1.968 -0.086 C 1.621 -0.066 0.671 C 1.955 -0.905 1.754 C 3.140 -1.594 1.913 C 3.934 -1.846 0.894 C 3.573 -1.276 -0.344 C 4.434 -1.626 -1.580 F 5.554 -2.259 -1.080 F 3.684 -2.397 -2.383 F 5.006 -0.718 -2.415 C 2.526 -0.340 -0.377 Cl 2.543 0.470 -1.914 C -1.950 1.313 0.623 C -1.970 2.501 1.609 C -2.717 3.640 0.956 N -2.022 3.537 -0.343 C -2.186 1.987 -0.734 H -2.578 -2.704 0.554 H -2.045 -3.187 -1.131 H -3.584 -2.534 -0.804 H -2.431 -0.348 -1.091 H -0.030 -2.225 -1.382 H -1.095 -1.717 -2.642 H 0.034 -0.586 -1.925 H -1.800 -1.287 1.354 H -0.230 -1.422 0.784 H 1.249 -0.847 2.646 H 3.245 -2.375 2.673 H 4.862 -2.436 0.945 H -2.815 0.639 0.799 H -2.428 2.050 2.475 H -0.977 2.828 1.791 H -2.344 4.429 1.617 H -3.723 3.551 0.700 H -1.076 3.671 -0.274 H -2.424 4.139 -1.051 H -1.665 1.742 -1.608 H -3.271 1.894 -0.927[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -2.5476 -2.4696 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 -1.1524 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6226 -1.4055 -1.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1115 -0.8869 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 0.4703 0.8104 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4456 0.9188 0.4748 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6394 1.9680 -0.0861 O 0 0 0 0 0 1 0 0 0 0 0 0 1.6210 -0.0659 0.6712 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9552 -0.9047 1.7538 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1404 -1.5936 1.9128 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9341 -1.8457 0.8940 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5731 -1.2758 -0.3438 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4336 -1.6257 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5539 -2.2593 -1.0796 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 -2.3967 -2.3831 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 -0.7179 -2.4155 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5257 -0.3395 -0.3769 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5433 0.4699 -1.9137 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 1.3126 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9698 2.5013 1.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7166 3.6398 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 3.5369 -0.3434 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.1860 1.9866 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5783 -2.7041 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 -3.1874 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5843 -2.5341 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4311 -0.3481 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 -2.2254 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 -1.7170 -2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 -0.5862 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8004 -1.2866 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2304 -1.4222 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 -0.8465 2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 -2.3749 2.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8620 -2.4365 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8153 0.6388 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4282 2.0500 2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9774 2.8284 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 4.4288 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7234 3.5511 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0764 3.6710 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4239 4.1391 -1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 1.7416 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 1.8935 -0.9272 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 4 1 0 2 27 1 0 3 28 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 5 19 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 34 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 1 0 19 20 1 0 19 23 1 0 19 36 1 0 20 21 1 0 20 37 1 0 20 38 1 0 21 22 1 0 21 39 1 0 21 40 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 43 1 0 23 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 -2.547610 -2.469591 -0.528615 0 M V30 2 C -1.802439 -1.152368 -0.732152 0 M V30 3 C -0.622566 -1.405548 -1.740619 0 M V30 4 C -1.111543 -0.886881 0.613213 0 M V30 5 N -0.743861 0.470300 0.810383 0 M V30 6 C 0.445602 0.918773 0.474818 0 VAL=3 M V30 7 O 0.639363 1.967992 -0.086072 0 VAL=1 M V30 8 C 1.621042 -0.065851 0.671235 0 VAL=3 M V30 9 C 1.955211 -0.904651 1.753759 0 VAL=3 M V30 10 C 3.140446 -1.593556 1.912810 0 VAL=3 M V30 11 C 3.934097 -1.845694 0.894045 0 VAL=3 M V30 12 C 3.573144 -1.275768 -0.343792 0 VAL=3 M V30 13 C 4.433634 -1.625686 -1.580475 0 M V30 14 F 5.553877 -2.259308 -1.079586 0 M V30 15 F 3.683967 -2.396726 -2.383081 0 M V30 16 F 5.006260 -0.717876 -2.415451 0 M V30 17 C 2.525652 -0.339519 -0.376921 0 VAL=3 M V30 18 Cl 2.543270 0.469885 -1.913729 0 M V30 19 C -1.949818 1.312644 0.623058 0 M V30 20 C -1.969839 2.501332 1.608540 0 M V30 21 C -2.716635 3.639762 0.955874 0 M V30 22 N -2.021799 3.536902 -0.343402 0 VAL=4 M V30 23 C -2.185990 1.986638 -0.733904 0 M V30 24 H -2.578303 -2.704115 0.553805 0 M V30 25 H -2.044959 -3.187442 -1.131036 0 M V30 26 H -3.584258 -2.534139 -0.804097 0 M V30 27 H -2.431081 -0.348065 -1.090878 0 M V30 28 H -0.029948 -2.225363 -1.381894 0 M V30 29 H -1.095398 -1.716993 -2.641524 0 M V30 30 H 0.033652 -0.586235 -1.924761 0 M V30 31 H -1.800434 -1.286599 1.354125 0 M V30 32 H -0.230447 -1.422235 0.783638 0 M V30 33 H 1.248873 -0.846521 2.646490 0 M V30 34 H 3.245457 -2.374904 2.672706 0 M V30 35 H 4.862006 -2.436455 0.944617 0 M V30 36 H -2.815274 0.638794 0.798881 0 M V30 37 H -2.428220 2.050023 2.475097 0 M V30 38 H -0.977397 2.828442 1.791352 0 M V30 39 H -2.343865 4.428758 1.617158 0 M V30 40 H -3.723397 3.551137 0.700063 0 M V30 41 H -1.076449 3.670952 -0.273741 0 M V30 42 H -2.423863 4.139134 -1.050926 0 M V30 43 H -1.665356 1.741630 -1.608118 0 M V30 44 H -3.271322 1.893549 -0.927197 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 4 M V30 7 1 2 27 M V30 8 1 3 28 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 5 19 M V30 16 1 6 7 M V30 17 1 6 8 M V30 18 1 8 9 M V30 19 1 8 17 M V30 20 1 9 10 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 34 M V30 24 1 11 12 M V30 25 1 11 35 M V30 26 1 12 13 M V30 27 1 12 17 M V30 28 1 13 14 M V30 29 1 13 15 M V30 30 1 13 16 M V30 31 1 17 18 M V30 32 1 19 20 M V30 33 1 19 23 M V30 34 1 19 36 M V30 35 1 20 21 M V30 36 1 20 37 M V30 37 1 20 38 M V30 38 1 21 22 M V30 39 1 21 39 M V30 40 1 21 40 M V30 41 1 22 23 M V30 42 1 22 41 M V30 43 1 22 42 M V30 44 1 23 43 M V30 45 1 23 44 M V30 END BOND M V30 END CTAB M END [\V3000]

1ddaeae633475d0f478f60016c57585c1c0e76b24e19fd8d585426a7023c438d

[H]C1C([H])C(C(O)N(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])C([H])([H])C([H])([H])N([H])([H])C2([H])[H])C(Cl)C(C(F)(F)F)C1[H]

[XYZ] 44 H21 C16 N2 Cl1 O1 F3 C -2.770 -2.649 -0.375 C -1.678 -1.517 -0.676 C -0.674 -2.380 -1.368 C -1.028 -0.997 0.609 N -0.810 0.426 0.682 C 0.412 1.028 0.558 O 0.378 2.230 0.519 C 1.712 0.222 0.584 C 2.136 -0.386 1.874 C 3.040 -1.320 1.919 C 3.661 -1.909 0.802 C 3.472 -1.252 -0.396 C 4.393 -1.564 -1.598 F 4.977 -2.764 -1.306 F 3.838 -1.615 -2.818 F 5.576 -0.728 -1.752 C 2.477 -0.179 -0.483 Cl 2.259 0.573 -2.066 C -2.000 1.257 0.408 C -2.225 2.192 1.563 C -1.981 3.568 0.933 N -1.495 3.457 -0.519 C -1.986 2.088 -0.922 H -2.464 -3.436 0.361 H -3.002 -3.210 -1.283 H -3.592 -2.110 -0.016 H -2.066 -0.727 -1.376 H -0.380 -3.198 -0.626 H -1.117 -2.900 -2.243 H 0.227 -1.841 -1.637 H -1.454 -1.388 1.532 H 0.011 -1.443 0.700 H 1.585 -0.045 2.739 H 3.112 -1.942 2.797 H 4.471 -2.653 0.798 H -2.811 0.506 0.242 H -3.233 2.090 1.906 H -1.508 2.104 2.369 H -1.092 3.886 1.369 H -2.813 4.254 0.875 H -0.512 3.311 -0.482 H -1.959 4.199 -1.153 H -1.387 1.670 -1.766 H -3.020 2.115 -1.228[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -2.7703 -2.6488 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6776 -1.5169 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 -2.3804 -1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0278 -0.9968 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8096 0.4265 0.6824 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4119 1.0281 0.5583 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3777 2.2305 0.5195 O 0 0 0 0 0 1 0 0 0 0 0 0 1.7124 0.2224 0.5841 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1360 -0.3857 1.8745 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0397 -1.3204 1.9188 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6611 -1.9089 0.8020 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4723 -1.2524 -0.3959 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3932 -1.5643 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9774 -2.7644 -1.3059 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 -1.6154 -2.8180 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5759 -0.7276 -1.7516 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4766 -0.1795 -0.4827 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2594 0.5730 -2.0655 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9997 1.2566 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 2.1922 1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9814 3.5684 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4948 3.4568 -0.5187 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.9862 2.0878 -0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4644 -3.4361 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0015 -3.2103 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5918 -2.1103 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0659 -0.7272 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 -3.1977 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1169 -2.8997 -2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 -1.8410 -1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 -1.3875 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0107 -1.4428 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5846 -0.0452 2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1122 -1.9422 2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4709 -2.6529 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 0.5058 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2332 2.0903 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5077 2.1035 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 3.8855 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8134 4.2542 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5115 3.3112 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 4.1987 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 1.6705 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0201 2.1149 -1.2282 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 4 1 0 2 27 1 0 3 28 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 5 19 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 34 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 1 0 19 20 1 0 19 23 1 0 19 36 1 0 20 21 1 0 20 37 1 0 20 38 1 0 21 22 1 0 21 39 1 0 21 40 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 43 1 0 23 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 -2.770349 -2.648834 -0.375350 0 M V30 2 C -1.677585 -1.516918 -0.675793 0 M V30 3 C -0.674416 -2.380417 -1.368496 0 M V30 4 C -1.027822 -0.996831 0.608850 0 M V30 5 N -0.809644 0.426479 0.682375 0 M V30 6 C 0.411865 1.028086 0.558315 0 VAL=3 M V30 7 O 0.377688 2.230474 0.519470 0 VAL=1 M V30 8 C 1.712425 0.222401 0.584082 0 VAL=3 M V30 9 C 2.136037 -0.385683 1.874477 0 VAL=3 M V30 10 C 3.039681 -1.320418 1.918844 0 VAL=3 M V30 11 C 3.661101 -1.908897 0.802022 0 VAL=3 M V30 12 C 3.472259 -1.252369 -0.395925 0 VAL=3 M V30 13 C 4.393217 -1.564347 -1.597952 0 M V30 14 F 4.977354 -2.764418 -1.305943 0 M V30 15 F 3.837729 -1.615399 -2.818038 0 M V30 16 F 5.575944 -0.727607 -1.751640 0 M V30 17 C 2.476608 -0.179465 -0.482693 0 VAL=3 M V30 18 Cl 2.259396 0.572986 -2.065505 0 M V30 19 C -1.999724 1.256594 0.407600 0 M V30 20 C -2.225382 2.192242 1.562524 0 M V30 21 C -1.981373 3.568421 0.932509 0 M V30 22 N -1.494835 3.456797 -0.518722 0 VAL=4 M V30 23 C -1.986190 2.087796 -0.922261 0 M V30 24 H -2.464412 -3.436122 0.361454 0 M V30 25 H -3.001533 -3.210314 -1.283409 0 M V30 26 H -3.591832 -2.110295 -0.016499 0 M V30 27 H -2.065853 -0.727173 -1.375727 0 M V30 28 H -0.380433 -3.197679 -0.625971 0 M V30 29 H -1.116903 -2.899696 -2.242997 0 M V30 30 H 0.226562 -1.841006 -1.637362 0 M V30 31 H -1.453855 -1.387534 1.532293 0 M V30 32 H 0.010741 -1.442752 0.699758 0 M V30 33 H 1.584617 -0.045216 2.738759 0 M V30 34 H 3.112194 -1.942193 2.797012 0 M V30 35 H 4.470936 -2.652926 0.797759 0 M V30 36 H -2.811035 0.505786 0.242243 0 M V30 37 H -3.233218 2.090337 1.905605 0 M V30 38 H -1.507670 2.103541 2.368543 0 M V30 39 H -1.092278 3.885506 1.368765 0 M V30 40 H -2.813408 4.254224 0.875038 0 M V30 41 H -0.511520 3.311227 -0.481565 0 M V30 42 H -1.959033 4.198729 -1.152889 0 M V30 43 H -1.387019 1.670452 -1.766042 0 M V30 44 H -3.020073 2.114901 -1.228243 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 4 M V30 7 1 2 27 M V30 8 1 3 28 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 5 19 M V30 16 1 6 7 M V30 17 1 6 8 M V30 18 1 8 9 M V30 19 1 8 17 M V30 20 1 9 10 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 34 M V30 24 1 11 12 M V30 25 1 11 35 M V30 26 1 12 13 M V30 27 1 12 17 M V30 28 1 13 14 M V30 29 1 13 15 M V30 30 1 13 16 M V30 31 1 17 18 M V30 32 1 19 20 M V30 33 1 19 23 M V30 34 1 19 36 M V30 35 1 20 21 M V30 36 1 20 37 M V30 37 1 20 38 M V30 38 1 21 22 M V30 39 1 21 39 M V30 40 1 21 40 M V30 41 1 22 23 M V30 42 1 22 41 M V30 43 1 22 42 M V30 44 1 23 43 M V30 45 1 23 44 M V30 END BOND M V30 END CTAB M END [\V3000]

888e3d1f888c58ac271cf7b21179c6edb7f68a4c3257ce899f03af93a7cd4528

[H]C1C([H])C(C(O)N(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])C([H])([H])C([H])([H])N([H])([H])C2([H])[H])C(Cl)C(C(F)(F)F)C1[H]

[XYZ] 44 H21 C16 N2 Cl1 O1 F3 C -2.301 -2.992 -0.396 C -1.839 -1.553 -0.645 C -0.861 -1.493 -1.819 C -1.190 -1.017 0.641 N -0.837 0.410 0.527 C 0.428 0.860 0.405 O 0.695 2.050 0.187 C 1.551 -0.123 0.561 C 1.814 -0.693 1.805 C 2.913 -1.518 1.978 C 3.760 -1.772 0.911 C 3.516 -1.199 -0.332 C 4.452 -1.485 -1.485 F 5.448 -2.289 -1.119 F 3.801 -2.085 -2.490 F 4.994 -0.360 -1.963 C 2.417 -0.360 -0.513 Cl 2.106 0.361 -2.036 C -1.969 1.342 0.491 C -1.884 2.388 1.627 C -1.819 3.749 0.934 N -1.324 3.407 -0.417 C -2.023 2.161 -0.805 H -1.449 -3.635 -0.170 H -2.800 -3.376 -1.288 H -2.997 -3.028 0.440 H -2.719 -0.938 -0.872 H 0.004 -2.129 -1.625 H -1.344 -1.843 -2.733 H -0.517 -0.469 -1.980 H -1.882 -1.126 1.481 H -0.283 -1.580 0.856 H 1.156 -0.471 2.639 H 3.109 -1.955 2.948 H 4.626 -2.408 1.035 H -2.878 0.747 0.591 H -2.749 2.325 2.289 H -0.986 2.222 2.222 H -1.122 4.444 1.402 H -2.802 4.220 0.842 H -0.315 3.041 -0.261 H -1.395 4.159 -1.096 H -1.501 1.693 -1.639 H -3.053 2.392 -1.089[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -2.3013 -2.9920 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8392 -1.5530 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8607 -1.4930 -1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1898 -1.0169 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 0.4104 0.5267 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 0.8601 0.4047 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6950 2.0504 0.1873 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5510 -0.1228 0.5614 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8142 -0.6934 1.8052 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9129 -1.5178 1.9783 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7604 -1.7722 0.9114 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5156 -1.1989 -0.3317 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4518 -1.4853 -1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4478 -2.2888 -1.1189 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 -2.0849 -2.4901 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9936 -0.3598 -1.9626 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 -0.3596 -0.5131 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1059 0.3615 -2.0364 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9689 1.3423 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8844 2.3875 1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 3.7494 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3241 3.4073 -0.4168 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.0235 2.1612 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 -3.6348 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 -3.3764 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9973 -3.0285 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7192 -0.9384 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -2.1292 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3445 -1.8435 -2.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5169 -0.4688 -1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 -1.1261 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2827 -1.5801 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -0.4706 2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1088 -1.9553 2.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6259 -2.4085 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8783 0.7475 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 2.3250 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9856 2.2216 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 4.4444 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 4.2200 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3151 3.0410 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3954 4.1591 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5013 1.6928 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0531 2.3922 -1.0885 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 4 1 0 2 27 1 0 3 28 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 5 19 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 34 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 1 0 19 20 1 0 19 23 1 0 19 36 1 0 20 21 1 0 20 37 1 0 20 38 1 0 21 22 1 0 21 39 1 0 21 40 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 43 1 0 23 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 -2.301349 -2.992044 -0.396273 0 M V30 2 C -1.839228 -1.553011 -0.645487 0 M V30 3 C -0.860692 -1.493049 -1.818965 0 M V30 4 C -1.189826 -1.016929 0.640663 0 M V30 5 N -0.836597 0.410414 0.526707 0 M V30 6 C 0.428463 0.860096 0.404731 0 VAL=3 M V30 7 O 0.695022 2.050356 0.187331 0 VAL=1 M V30 8 C 1.550980 -0.122795 0.561407 0 VAL=3 M V30 9 C 1.814178 -0.693357 1.805176 0 VAL=3 M V30 10 C 2.912940 -1.517813 1.978283 0 VAL=3 M V30 11 C 3.760396 -1.772243 0.911435 0 VAL=3 M V30 12 C 3.515607 -1.198941 -0.331672 0 VAL=3 M V30 13 C 4.451828 -1.485338 -1.484666 0 M V30 14 F 5.447761 -2.288794 -1.118893 0 M V30 15 F 3.801219 -2.084891 -2.490105 0 M V30 16 F 4.993623 -0.359850 -1.962647 0 M V30 17 C 2.417451 -0.359645 -0.513090 0 VAL=3 M V30 18 Cl 2.105856 0.361497 -2.036392 0 M V30 19 C -1.968875 1.342296 0.491023 0 M V30 20 C -1.884391 2.387505 1.627224 0 M V30 21 C -1.818934 3.749429 0.934416 0 M V30 22 N -1.324089 3.407333 -0.416785 0 VAL=4 M V30 23 C -2.023455 2.161176 -0.804864 0 M V30 24 H -1.449004 -3.634826 -0.169982 0 M V30 25 H -2.799553 -3.376373 -1.287551 0 M V30 26 H -2.997251 -3.028475 0.439950 0 M V30 27 H -2.719180 -0.938407 -0.872282 0 M V30 28 H 0.004010 -2.129236 -1.624909 0 M V30 29 H -1.344467 -1.843468 -2.732770 0 M V30 30 H -0.516884 -0.468754 -1.980084 0 M V30 31 H -1.882384 -1.126128 1.480775 0 M V30 32 H -0.282711 -1.580129 0.856295 0 M V30 33 H 1.155977 -0.470645 2.639194 0 M V30 34 H 3.108787 -1.955326 2.947568 0 M V30 35 H 4.625866 -2.408482 1.035351 0 M V30 36 H -2.878329 0.747467 0.590908 0 M V30 37 H -2.749098 2.324969 2.288708 0 M V30 38 H -0.985630 2.221624 2.221778 0 M V30 39 H -1.121834 4.444401 1.401962 0 M V30 40 H -2.801987 4.220029 0.842107 0 M V30 41 H -0.315122 3.040992 -0.260620 0 M V30 42 H -1.395430 4.159051 -1.096211 0 M V30 43 H -1.501310 1.692800 -1.638955 0 M V30 44 H -3.053101 2.392203 -1.088535 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 4 M V30 7 1 2 27 M V30 8 1 3 28 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 5 19 M V30 16 1 6 7 M V30 17 1 6 8 M V30 18 1 8 9 M V30 19 1 8 17 M V30 20 1 9 10 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 34 M V30 24 1 11 12 M V30 25 1 11 35 M V30 26 1 12 13 M V30 27 1 12 17 M V30 28 1 13 14 M V30 29 1 13 15 M V30 30 1 13 16 M V30 31 1 17 18 M V30 32 1 19 20 M V30 33 1 19 23 M V30 34 1 19 36 M V30 35 1 20 21 M V30 36 1 20 37 M V30 37 1 20 38 M V30 38 1 21 22 M V30 39 1 21 39 M V30 40 1 21 40 M V30 41 1 22 23 M V30 42 1 22 41 M V30 43 1 22 42 M V30 44 1 23 43 M V30 45 1 23 44 M V30 END BOND M V30 END CTAB M END [\V3000]

b067ca52c1e0a784367b00fd731decc799e92207bdc81e5106faa439a20394a3

[H]C1C([H])C(C(O)N(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])C([H])([H])C([H])([H])N([H])([H])C2([H])[H])C(Cl)C(C(F)(F)F)C1[H]

[XYZ] 44 H21 C16 N2 Cl1 O1 F3 C -2.366 -2.896 -0.547 C -1.893 -1.469 -0.680 C -0.973 -1.381 -1.901 C -1.195 -1.045 0.643 N -0.850 0.402 0.593 C 0.422 0.849 0.369 O 0.631 2.025 0.156 C 1.544 -0.139 0.541 C 1.802 -0.704 1.799 C 3.003 -1.402 1.985 C 3.840 -1.697 0.928 C 3.543 -1.236 -0.367 C 4.499 -1.534 -1.474 F 5.440 -2.351 -1.061 F 3.869 -2.082 -2.515 F 5.059 -0.410 -1.955 C 2.431 -0.392 -0.507 Cl 2.169 0.344 -2.044 C -1.981 1.306 0.654 C -1.729 2.470 1.706 C -1.888 3.804 0.903 N -1.467 3.346 -0.469 C -2.146 2.027 -0.688 H -1.577 -3.530 -0.195 H -2.665 -3.306 -1.516 H -3.220 -2.929 0.152 H -2.773 -0.771 -0.763 H -0.121 -2.054 -1.651 H -1.480 -1.768 -2.774 H -0.662 -0.346 -2.067 H -1.852 -1.214 1.510 H -0.263 -1.583 0.768 H 1.201 -0.480 2.656 H 3.265 -1.735 2.993 H 4.701 -2.295 1.130 H -2.900 0.791 0.905 H -2.512 2.409 2.444 H -0.720 2.390 2.158 H -1.191 4.604 1.195 H -2.905 4.183 0.910 H -0.422 3.084 -0.412 H -1.684 4.010 -1.206 H -1.668 1.515 -1.553 H -3.202 2.186 -0.937[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -2.3658 -2.8956 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8927 -1.4693 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -1.3806 -1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 -1.0449 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 0.4022 0.5934 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4218 0.8491 0.3695 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6313 2.0253 0.1564 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5435 -0.1391 0.5413 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8020 -0.7040 1.7986 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0033 -1.4021 1.9848 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8397 -1.6970 0.9278 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5434 -1.2358 -0.3669 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4993 -1.5337 -1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4399 -2.3513 -1.0609 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8687 -2.0815 -2.5152 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0594 -0.4098 -1.9554 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 -0.3922 -0.5070 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1686 0.3436 -2.0444 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9808 1.3061 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 2.4700 1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 3.8038 0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 3.3456 -0.4688 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.1464 2.0273 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5767 -3.5303 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6649 -3.3058 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 -2.9290 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7730 -0.7713 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 -2.0535 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 -1.7683 -2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 -0.3461 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 -1.2142 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2631 -1.5833 0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 -0.4805 2.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2649 -1.7355 2.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 -2.2946 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 0.7913 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 2.4093 2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7197 2.3902 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1911 4.6044 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9046 4.1832 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4219 3.0842 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 4.0098 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6676 1.5154 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 2.1860 -0.9366 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 4 1 0 2 27 1 0 3 28 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 5 19 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 34 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 1 0 19 20 1 0 19 23 1 0 19 36 1 0 20 21 1 0 20 37 1 0 20 38 1 0 21 22 1 0 21 39 1 0 21 40 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 43 1 0 23 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 -2.365815 -2.895639 -0.547226 0 M V30 2 C -1.892695 -1.469338 -0.680013 0 M V30 3 C -0.973272 -1.380613 -1.900523 0 M V30 4 C -1.195297 -1.044900 0.642645 0 M V30 5 N -0.850294 0.402234 0.593354 0 M V30 6 C 0.421802 0.849135 0.369478 0 VAL=3 M V30 7 O 0.631347 2.025280 0.156361 0 VAL=1 M V30 8 C 1.543520 -0.139095 0.541273 0 VAL=3 M V30 9 C 1.802002 -0.704043 1.798559 0 VAL=3 M V30 10 C 3.003308 -1.402133 1.984818 0 VAL=3 M V30 11 C 3.839703 -1.696978 0.927824 0 VAL=3 M V30 12 C 3.543392 -1.235842 -0.366859 0 VAL=3 M V30 13 C 4.499277 -1.533730 -1.474312 0 M V30 14 F 5.439855 -2.351273 -1.060905 0 M V30 15 F 3.868708 -2.081536 -2.515240 0 M V30 16 F 5.059360 -0.409756 -1.955387 0 M V30 17 C 2.431324 -0.392225 -0.507048 0 VAL=3 M V30 18 Cl 2.168570 0.343640 -2.044376 0 M V30 19 C -1.980806 1.306102 0.654200 0 M V30 20 C -1.729268 2.469969 1.706155 0 M V30 21 C -1.888449 3.803849 0.903198 0 M V30 22 N -1.467148 3.345565 -0.468840 0 VAL=4 M V30 23 C -2.146373 2.027273 -0.687942 0 M V30 24 H -1.576686 -3.530278 -0.194895 0 M V30 25 H -2.664924 -3.305828 -1.516133 0 M V30 26 H -3.220086 -2.928999 0.151632 0 M V30 27 H -2.772994 -0.771339 -0.763026 0 M V30 28 H -0.121021 -2.053520 -1.650542 0 M V30 29 H -1.480272 -1.768332 -2.773838 0 M V30 30 H -0.662003 -0.346100 -2.066949 0 M V30 31 H -1.852249 -1.214175 1.509746 0 M V30 32 H -0.263149 -1.583318 0.767724 0 M V30 33 H 1.200796 -0.480475 2.655633 0 M V30 34 H 3.264883 -1.735470 2.993030 0 M V30 35 H 4.700995 -2.294650 1.130191 0 M V30 36 H -2.899553 0.791255 0.905189 0 M V30 37 H -2.511686 2.409345 2.444463 0 M V30 38 H -0.719745 2.390244 2.158222 0 M V30 39 H -1.191119 4.604434 1.195163 0 M V30 40 H -2.904649 4.183215 0.910183 0 M V30 41 H -0.421853 3.084224 -0.411644 0 M V30 42 H -1.683852 4.009796 -1.206343 0 M V30 43 H -1.667584 1.515431 -1.553156 0 M V30 44 H -3.202416 2.186010 -0.936633 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 4 M V30 7 1 2 27 M V30 8 1 3 28 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 5 19 M V30 16 1 6 7 M V30 17 1 6 8 M V30 18 1 8 9 M V30 19 1 8 17 M V30 20 1 9 10 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 34 M V30 24 1 11 12 M V30 25 1 11 35 M V30 26 1 12 13 M V30 27 1 12 17 M V30 28 1 13 14 M V30 29 1 13 15 M V30 30 1 13 16 M V30 31 1 17 18 M V30 32 1 19 20 M V30 33 1 19 23 M V30 34 1 19 36 M V30 35 1 20 21 M V30 36 1 20 37 M V30 37 1 20 38 M V30 38 1 21 22 M V30 39 1 21 39 M V30 40 1 21 40 M V30 41 1 22 23 M V30 42 1 22 41 M V30 43 1 22 42 M V30 44 1 23 43 M V30 45 1 23 44 M V30 END BOND M V30 END CTAB M END [\V3000]

934fadfc877ecc5ae8e0f4d09aa36b27debcb82fe6b92e4605f7bf0439d1bb9f

[H]C1C([H])C(C(O)N(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])C([H])([H])C([H])([H])N([H])([H])C2([H])[H])C(Cl)C(C(F)(F)F)C1[H]

[XYZ] 44 H21 C16 N2 Cl1 O1 F3 C -2.436 -2.858 -0.521 C -2.010 -1.428 -0.680 C -1.170 -1.338 -1.991 C -1.122 -1.023 0.584 N -0.818 0.414 0.470 C 0.364 0.867 0.173 O 0.510 2.039 -0.295 C 1.616 0.028 0.385 C 1.911 -0.385 1.744 C 3.026 -1.193 2.056 C 3.784 -1.699 1.001 C 3.542 -1.246 -0.311 C 4.506 -1.558 -1.390 F 5.372 -2.504 -0.950 F 3.909 -2.028 -2.462 F 5.269 -0.462 -1.749 C 2.529 -0.318 -0.639 Cl 2.297 0.136 -2.277 C -1.978 1.307 0.651 C -1.719 2.191 1.922 C -1.991 3.620 1.314 N -1.659 3.528 -0.204 C -2.168 2.161 -0.550 H -1.619 -3.537 -0.116 H -2.755 -3.351 -1.503 H -3.376 -2.933 0.091 H -2.958 -0.917 -0.766 H -0.380 -2.085 -1.890 H -1.773 -1.486 -2.956 H -0.679 -0.364 -2.119 H -1.684 -1.138 1.493 H -0.168 -1.542 0.521 H 1.294 0.037 2.576 H 3.330 -1.349 3.077 H 4.610 -2.385 1.233 H -2.868 0.645 0.826 H -2.344 2.033 2.875 H -0.678 2.098 2.250 H -1.308 4.312 1.731 H -3.066 3.956 1.368 H -0.617 3.281 -0.221 H -1.874 4.372 -0.715 H -1.519 1.813 -1.353 H -3.296 2.191 -0.803[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -2.4364 -2.8580 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0099 -1.4279 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1698 -1.3381 -1.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 -1.0233 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 0.4138 0.4701 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 0.8667 0.1728 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5096 2.0389 -0.2954 O 0 0 0 0 0 1 0 0 0 0 0 0 1.6159 0.0281 0.3847 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9112 -0.3853 1.7443 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0257 -1.1930 2.0559 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7839 -1.6985 1.0014 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5419 -1.2457 -0.3107 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5059 -1.5579 -1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3719 -2.5037 -0.9502 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9094 -2.0281 -2.4622 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2691 -0.4620 -1.7493 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 -0.3179 -0.6386 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2971 0.1361 -2.2775 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9784 1.3069 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7189 2.1908 1.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 3.6198 1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6588 3.5282 -0.2039 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.1678 2.1612 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6189 -3.5374 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7545 -3.3506 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3763 -2.9326 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9581 -0.9172 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3805 -2.0847 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7732 -1.4864 -2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6788 -0.3637 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6837 -1.1382 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1679 -1.5422 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2939 0.0369 2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 -1.3486 3.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6100 -2.3855 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8676 0.6447 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 2.0327 2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6782 2.0980 2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3077 4.3119 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0656 3.9565 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 3.2806 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8736 4.3724 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5186 1.8125 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 2.1906 -0.8034 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 4 1 0 2 27 1 0 3 28 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 5 19 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 34 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 1 0 19 20 1 0 19 23 1 0 19 36 1 0 20 21 1 0 20 37 1 0 20 38 1 0 21 22 1 0 21 39 1 0 21 40 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 43 1 0 23 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 -2.436419 -2.857979 -0.520542 0 M V30 2 C -2.009853 -1.427852 -0.680124 0 M V30 3 C -1.169838 -1.338105 -1.990881 0 M V30 4 C -1.121979 -1.023273 0.583598 0 M V30 5 N -0.818431 0.413816 0.470083 0 M V30 6 C 0.364279 0.866725 0.172817 0 VAL=3 M V30 7 O 0.509598 2.038898 -0.295441 0 VAL=1 M V30 8 C 1.615851 0.028130 0.384664 0 VAL=3 M V30 9 C 1.911166 -0.385335 1.744343 0 VAL=3 M V30 10 C 3.025701 -1.193024 2.055892 0 VAL=3 M V30 11 C 3.783871 -1.698550 1.001373 0 VAL=3 M V30 12 C 3.541882 -1.245682 -0.310700 0 VAL=3 M V30 13 C 4.505913 -1.557891 -1.390181 0 M V30 14 F 5.371894 -2.503732 -0.950159 0 M V30 15 F 3.909373 -2.028057 -2.462166 0 M V30 16 F 5.269117 -0.461961 -1.749262 0 M V30 17 C 2.528986 -0.317923 -0.638561 0 VAL=3 M V30 18 Cl 2.297070 0.136086 -2.277484 0 M V30 19 C -1.978376 1.306941 0.650980 0 M V30 20 C -1.718872 2.190848 1.921740 0 M V30 21 C -1.991172 3.619778 1.313883 0 M V30 22 N -1.658838 3.528202 -0.203914 0 VAL=4 M V30 23 C -2.167808 2.161175 -0.549788 0 M V30 24 H -1.618882 -3.537438 -0.115533 0 M V30 25 H -2.754523 -3.350644 -1.503398 0 M V30 26 H -3.376301 -2.932580 0.090684 0 M V30 27 H -2.958055 -0.917177 -0.765589 0 M V30 28 H -0.380465 -2.084664 -1.889671 0 M V30 29 H -1.773204 -1.486446 -2.956202 0 M V30 30 H -0.678757 -0.363748 -2.119047 0 M V30 31 H -1.683736 -1.138151 1.492742 0 M V30 32 H -0.167947 -1.542217 0.521189 0 M V30 33 H 1.293856 0.036877 2.575527 0 M V30 34 H 3.330307 -1.348621 3.077382 0 M V30 35 H 4.609953 -2.385451 1.232891 0 M V30 36 H -2.867558 0.644667 0.825643 0 M V30 37 H -2.343555 2.032722 2.875327 0 M V30 38 H -0.678177 2.097975 2.250183 0 M V30 39 H -1.307718 4.311870 1.730628 0 M V30 40 H -3.065630 3.956466 1.367867 0 M V30 41 H -0.616972 3.280636 -0.220888 0 M V30 42 H -1.873592 4.372431 -0.715064 0 M V30 43 H -1.518646 1.812530 -1.352997 0 M V30 44 H -3.295966 2.190630 -0.803374 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 4 M V30 7 1 2 27 M V30 8 1 3 28 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 5 19 M V30 16 1 6 7 M V30 17 1 6 8 M V30 18 1 8 9 M V30 19 1 8 17 M V30 20 1 9 10 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 34 M V30 24 1 11 12 M V30 25 1 11 35 M V30 26 1 12 13 M V30 27 1 12 17 M V30 28 1 13 14 M V30 29 1 13 15 M V30 30 1 13 16 M V30 31 1 17 18 M V30 32 1 19 20 M V30 33 1 19 23 M V30 34 1 19 36 M V30 35 1 20 21 M V30 36 1 20 37 M V30 37 1 20 38 M V30 38 1 21 22 M V30 39 1 21 39 M V30 40 1 21 40 M V30 41 1 22 23 M V30 42 1 22 41 M V30 43 1 22 42 M V30 44 1 23 43 M V30 45 1 23 44 M V30 END BOND M V30 END CTAB M END [\V3000]

e3208f25bb57e91120fd0f329a5092c2fef48983d0ac704dfcda3a88eb227ab4

[H]C1C([H])C(C(O)N(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])C([H])([H])C([H])([H])N([H])([H])C2([H])[H])C(Cl)C(C(F)(F)F)C1[H]

[XYZ] 44 H21 C16 N2 Cl1 O1 F3 C -0.706 -1.984 0.807 C -1.757 -1.384 -0.126 C -2.349 -2.466 -1.036 C -1.168 -0.271 -1.015 N -0.652 0.880 -0.260 C 0.628 0.813 0.297 O 0.862 1.341 1.360 C 1.681 0.185 -0.553 C 1.780 0.556 -1.895 C 2.804 0.070 -2.691 C 3.738 -0.802 -2.150 C 3.659 -1.174 -0.813 C 4.682 -2.135 -0.249 F 4.093 -3.245 0.212 F 5.367 -1.592 0.760 F 5.562 -2.507 -1.179 C 2.642 -0.670 0.005 Cl 2.551 -1.125 1.647 C -1.590 1.598 0.612 C -1.118 3.048 0.854 C -2.370 3.924 0.803 N -3.513 2.965 0.675 C -2.972 1.767 -0.023 H 0.106 -2.434 0.233 H -1.159 -2.756 1.427 H -0.285 -1.222 1.462 H -2.569 -0.964 0.485 H -1.572 -2.906 -1.661 H -3.120 -2.045 -1.682 H -2.796 -3.255 -0.432 H -0.337 -0.675 -1.598 H -1.926 0.087 -1.719 H 1.055 1.252 -2.303 H 2.876 0.369 -3.729 H 4.538 -1.196 -2.764 H -1.681 1.076 1.575 H -0.617 3.130 1.818 H -0.412 3.349 0.079 H -2.386 4.574 -0.075 H -2.524 4.524 1.701 H -4.290 3.378 0.163 H -3.838 2.697 1.603 H -3.651 0.929 0.136 H -2.907 2.004 -1.087[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -0.7055 -1.9844 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7573 -1.3845 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3492 -2.4658 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 -0.2709 -1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 0.8802 -0.2601 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6283 0.8125 0.2967 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8622 1.3411 1.3604 O 0 0 0 0 0 1 0 0 0 0 0 0 1.6814 0.1847 -0.5525 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7798 0.5556 -1.8954 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8037 0.0696 -2.6909 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7376 -0.8024 -2.1496 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6585 -1.1742 -0.8129 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6822 -2.1348 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 -3.2452 0.2115 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3668 -1.5924 0.7599 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5619 -2.5068 -1.1790 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 -0.6704 0.0055 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5513 -1.1253 1.6465 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 1.5981 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1181 3.0475 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3704 3.9241 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5128 2.9647 0.6748 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.9719 1.7667 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1055 -2.4336 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1593 -2.7564 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2854 -1.2216 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 -0.9643 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5721 -2.9062 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1203 -2.0446 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7957 -3.2551 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 -0.6746 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9256 0.0865 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0554 1.2525 -2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 0.3692 -3.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 -1.1959 -2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 1.0755 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6165 3.1299 1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 3.3490 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 4.5736 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 4.5240 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2896 3.3785 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 2.6971 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6508 0.9293 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 2.0040 -1.0874 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 4 1 0 2 27 1 0 3 28 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 5 19 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 34 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 1 0 19 20 1 0 19 23 1 0 19 36 1 0 20 21 1 0 20 37 1 0 20 38 1 0 21 22 1 0 21 39 1 0 21 40 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 43 1 0 23 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 -0.705549 -1.984351 0.806837 0 M V30 2 C -1.757297 -1.384496 -0.126328 0 M V30 3 C -2.349187 -2.465847 -1.035897 0 M V30 4 C -1.167706 -0.270912 -1.014710 0 M V30 5 N -0.651718 0.880207 -0.260065 0 M V30 6 C 0.628313 0.812542 0.296650 0 VAL=3 M V30 7 O 0.862224 1.341091 1.360386 0 VAL=1 M V30 8 C 1.681420 0.184690 -0.552500 0 VAL=3 M V30 9 C 1.779755 0.555619 -1.895364 0 VAL=3 M V30 10 C 2.803690 0.069570 -2.690927 0 VAL=3 M V30 11 C 3.737583 -0.802435 -2.149620 0 VAL=3 M V30 12 C 3.658509 -1.174180 -0.812921 0 VAL=3 M V30 13 C 4.682231 -2.134806 -0.248840 0 M V30 14 F 4.093014 -3.245230 0.211534 0 M V30 15 F 5.366774 -1.592372 0.759893 0 M V30 16 F 5.561879 -2.506767 -1.178999 0 M V30 17 C 2.641575 -0.670437 0.005452 0 VAL=3 M V30 18 Cl 2.551328 -1.125301 1.646501 0 M V30 19 C -1.589968 1.598087 0.611985 0 M V30 20 C -1.118111 3.047534 0.854425 0 M V30 21 C -2.370406 3.924096 0.802521 0 M V30 22 N -3.512769 2.964734 0.674816 0 VAL=4 M V30 23 C -2.971874 1.766695 -0.023394 0 M V30 24 H 0.105526 -2.433641 0.233391 0 M V30 25 H -1.159277 -2.756373 1.427304 0 M V30 26 H -0.285363 -1.221562 1.461747 0 M V30 27 H -2.569064 -0.964280 0.484553 0 M V30 28 H -1.572087 -2.906158 -1.661199 0 M V30 29 H -3.120267 -2.044618 -1.681642 0 M V30 30 H -2.795723 -3.255119 -0.432344 0 M V30 31 H -0.337274 -0.674583 -1.598089 0 M V30 32 H -1.925578 0.086549 -1.718908 0 M V30 33 H 1.055419 1.252461 -2.302938 0 M V30 34 H 2.876079 0.369187 -3.728962 0 M V30 35 H 4.538254 -1.195908 -2.764057 0 M V30 36 H -1.680975 1.075550 1.575495 0 M V30 37 H -0.616546 3.129897 1.818427 0 M V30 38 H -0.411895 3.349024 0.079358 0 M V30 39 H -2.385612 4.573582 -0.074766 0 M V30 40 H -2.523819 4.523994 1.700705 0 M V30 41 H -4.289571 3.378468 0.162952 0 M V30 42 H -3.837815 2.697087 1.603486 0 M V30 43 H -3.650845 0.929276 0.135731 0 M V30 44 H -2.907080 2.003963 -1.087382 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 4 M V30 7 1 2 27 M V30 8 1 3 28 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 5 19 M V30 16 1 6 7 M V30 17 1 6 8 M V30 18 1 8 9 M V30 19 1 8 17 M V30 20 1 9 10 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 34 M V30 24 1 11 12 M V30 25 1 11 35 M V30 26 1 12 13 M V30 27 1 12 17 M V30 28 1 13 14 M V30 29 1 13 15 M V30 30 1 13 16 M V30 31 1 17 18 M V30 32 1 19 20 M V30 33 1 19 23 M V30 34 1 19 36 M V30 35 1 20 21 M V30 36 1 20 37 M V30 37 1 20 38 M V30 38 1 21 22 M V30 39 1 21 39 M V30 40 1 21 40 M V30 41 1 22 23 M V30 42 1 22 41 M V30 43 1 22 42 M V30 44 1 23 43 M V30 45 1 23 44 M V30 END BOND M V30 END CTAB M END [\V3000]

6bfe6d50acdddf6707145007a28f82e66fe9aed08ebe440d92220e36203cbcd3

[H]C1C([H])C(C(O)N(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])C([H])([H])C([H])([H])N([H])([H])C2([H])[H])C(Cl)C(C(F)(F)F)C1[H]

[XYZ] 44 H21 C16 N2 Cl1 O1 F3 C -0.455 -2.282 -0.049 C -1.670 -1.316 0.014 C -2.712 -1.904 -0.984 C -1.153 0.088 -0.526 N -0.567 0.960 0.464 C 0.806 1.034 0.718 O 1.125 1.725 1.650 C 1.765 0.228 -0.195 C 1.803 0.740 -1.489 C 2.583 0.100 -2.461 C 3.427 -0.942 -2.138 C 3.479 -1.371 -0.808 C 4.750 -2.198 -0.397 F 4.439 -3.413 0.104 F 5.400 -1.552 0.550 F 5.491 -2.319 -1.470 C 2.640 -0.856 0.165 Cl 2.502 -1.491 1.713 C -1.475 1.952 1.097 C -1.390 3.420 0.517 C -2.777 3.794 -0.148 N -3.247 2.323 -0.528 C -2.993 1.634 0.782 H -0.226 -2.615 -1.084 H -0.827 -3.149 0.524 H 0.375 -1.761 0.390 H -2.013 -1.347 1.058 H -2.227 -2.220 -1.868 H -3.566 -1.211 -1.164 H -3.189 -2.733 -0.515 H -0.374 -0.165 -1.190 H -1.899 0.583 -1.169 H 1.149 1.529 -1.887 H 2.632 0.604 -3.424 H 3.905 -1.492 -2.964 H -1.493 1.896 2.160 H -1.154 4.191 1.310 H -0.579 3.476 -0.254 H -2.913 4.444 -1.044 H -3.454 3.992 0.618 H -2.565 2.086 -1.274 H -4.225 2.122 -0.806 H -3.598 2.080 1.508 H -2.964 0.552 0.762[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -0.4554 -2.2825 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 -1.3162 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7125 -1.9042 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1525 0.0884 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 0.9599 0.4643 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 1.0342 0.7179 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1247 1.7251 1.6500 O 0 0 0 0 0 1 0 0 0 0 0 0 1.7650 0.2278 -0.1947 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8028 0.7401 -1.4894 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5829 0.1000 -2.4609 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4267 -0.9424 -2.1385 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4787 -1.3706 -0.8085 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7503 -2.1980 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4391 -3.4135 0.1037 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3997 -1.5518 0.5499 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4909 -2.3194 -1.4697 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -0.8558 0.1648 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5017 -1.4909 1.7131 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4749 1.9516 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 3.4201 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 3.7939 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 2.3233 -0.5275 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.9935 1.6338 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 -2.6149 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 -3.1485 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 -1.7612 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 -1.3465 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 -2.2203 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5665 -1.2113 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1886 -2.7331 -0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 -0.1646 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8990 0.5828 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 1.5294 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 0.6036 -3.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9048 -1.4916 -2.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 1.8964 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1538 4.1910 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5785 3.4759 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9134 4.4441 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 3.9919 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5651 2.0858 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2248 2.1223 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5979 2.0805 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9639 0.5519 0.7620 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 4 1 0 2 27 1 0 3 28 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 5 19 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 34 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 1 0 19 20 1 0 19 23 1 0 19 36 1 0 20 21 1 0 20 37 1 0 20 38 1 0 21 22 1 0 21 39 1 0 21 40 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 43 1 0 23 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 -0.455418 -2.282486 -0.049338 0 M V30 2 C -1.669542 -1.316194 0.014046 0 M V30 3 C -2.712481 -1.904150 -0.983533 0 M V30 4 C -1.152523 0.088369 -0.526452 0 M V30 5 N -0.567077 0.959922 0.464252 0 M V30 6 C 0.806345 1.034163 0.717935 0 VAL=3 M V30 7 O 1.124723 1.725072 1.649976 0 VAL=1 M V30 8 C 1.765032 0.227845 -0.194721 0 VAL=3 M V30 9 C 1.802766 0.740091 -1.489407 0 VAL=3 M V30 10 C 2.582947 0.099980 -2.460911 0 VAL=3 M V30 11 C 3.426687 -0.942414 -2.138450 0 VAL=3 M V30 12 C 3.478677 -1.370566 -0.808477 0 VAL=3 M V30 13 C 4.750276 -2.197972 -0.397261 0 M V30 14 F 4.439147 -3.413494 0.103690 0 M V30 15 F 5.399733 -1.551845 0.549874 0 M V30 16 F 5.490861 -2.319365 -1.469707 0 M V30 17 C 2.640004 -0.855755 0.164765 0 VAL=3 M V30 18 Cl 2.501710 -1.490895 1.713137 0 M V30 19 C -1.474910 1.951559 1.097002 0 M V30 20 C -1.390133 3.420144 0.516818 0 M V30 21 C -2.776794 3.793904 -0.147680 0 M V30 22 N -3.247012 2.323291 -0.527500 0 VAL=4 M V30 23 C -2.993494 1.633767 0.781684 0 M V30 24 H -0.225866 -2.614932 -1.083744 0 M V30 25 H -0.827370 -3.148506 0.523934 0 M V30 26 H 0.374855 -1.761216 0.389555 0 M V30 27 H -2.013313 -1.346513 1.057688 0 M V30 28 H -2.227201 -2.220317 -1.867676 0 M V30 29 H -3.566479 -1.211342 -1.164078 0 M V30 30 H -3.188563 -2.733122 -0.514759 0 M V30 31 H -0.373792 -0.164625 -1.189922 0 M V30 32 H -1.898986 0.582822 -1.169319 0 M V30 33 H 1.149153 1.529439 -1.886677 0 M V30 34 H 2.632338 0.603577 -3.423592 0 M V30 35 H 3.904818 -1.491582 -2.964191 0 M V30 36 H -1.493113 1.896370 2.160097 0 M V30 37 H -1.153794 4.190997 1.310138 0 M V30 38 H -0.578534 3.475914 -0.254003 0 M V30 39 H -2.913371 4.444116 -1.043673 0 M V30 40 H -3.453970 3.991905 0.618438 0 M V30 41 H -2.565065 2.085806 -1.274131 0 M V30 42 H -4.224794 2.122301 -0.805569 0 M V30 43 H -3.597909 2.080466 1.507572 0 M V30 44 H -2.963856 0.551876 0.761989 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 4 M V30 7 1 2 27 M V30 8 1 3 28 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 5 19 M V30 16 1 6 7 M V30 17 1 6 8 M V30 18 1 8 9 M V30 19 1 8 17 M V30 20 1 9 10 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 34 M V30 24 1 11 12 M V30 25 1 11 35 M V30 26 1 12 13 M V30 27 1 12 17 M V30 28 1 13 14 M V30 29 1 13 15 M V30 30 1 13 16 M V30 31 1 17 18 M V30 32 1 19 20 M V30 33 1 19 23 M V30 34 1 19 36 M V30 35 1 20 21 M V30 36 1 20 37 M V30 37 1 20 38 M V30 38 1 21 22 M V30 39 1 21 39 M V30 40 1 21 40 M V30 41 1 22 23 M V30 42 1 22 41 M V30 43 1 22 42 M V30 44 1 23 43 M V30 45 1 23 44 M V30 END BOND M V30 END CTAB M END [\V3000]

00f36df911ce681d67394b743badd680af291425a2d603ef2b27b67cf957aeea

[H]C1C([H])C(C(O)N(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])C([H])([H])C([H])([H])N([H])([H])C2([H])[H])C(Cl)C(C(F)(F)F)C1[H]

[XYZ] 44 H21 C16 N2 Cl1 O1 F3 C -0.582 -2.189 1.488 C -1.525 -1.698 0.275 C -1.980 -2.795 -0.732 C -1.168 -0.499 -0.630 N -0.719 0.840 -0.112 C 0.616 0.847 0.634 O 0.747 1.496 1.688 C 1.727 0.291 -0.280 C 1.816 0.937 -1.554 C 2.852 0.677 -2.396 C 3.803 -0.276 -2.050 C 3.712 -1.059 -0.852 C 4.596 -2.200 -0.568 F 3.912 -3.267 -0.177 F 5.412 -1.988 0.516 F 5.381 -2.535 -1.507 C 2.718 -0.697 0.045 Cl 2.511 -1.330 1.603 C -1.772 1.568 0.521 C -1.322 2.988 1.024 C -2.174 4.000 0.185 N -3.429 3.277 -0.155 C -3.096 1.893 -0.409 H 0.339 -2.763 1.227 H -1.123 -2.910 2.102 H -0.346 -1.303 2.069 H -2.403 -1.294 0.799 H -3.000 -2.989 -0.594 H -1.412 -3.609 -0.427 H -1.846 -2.500 -1.735 H -0.388 -0.878 -1.271 H -2.017 -0.359 -1.238 H 1.046 1.620 -1.704 H 2.919 1.342 -3.282 H 4.756 -0.309 -2.572 H -2.166 0.860 1.252 H -1.397 3.197 2.044 H -0.279 3.112 0.814 H -1.553 4.312 -0.646 H -2.575 4.939 0.663 H -3.743 3.686 -1.032 H -4.149 3.309 0.523 H -4.033 1.271 -0.394 H -2.745 1.972 -1.378[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -0.5817 -2.1888 1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 -1.6980 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 -2.7946 -0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 -0.4990 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 0.8401 -0.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6164 0.8470 0.6343 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7468 1.4960 1.6884 O 0 0 0 0 0 1 0 0 0 0 0 0 1.7271 0.2912 -0.2800 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8160 0.9373 -1.5542 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8523 0.6767 -2.3962 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8027 -0.2757 -2.0504 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7118 -1.0586 -0.8516 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5957 -2.2005 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 -3.2666 -0.1768 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4124 -1.9883 0.5156 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3807 -2.5346 -1.5068 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7180 -0.6974 0.0448 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5108 -1.3298 1.6031 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7724 1.5683 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 2.9876 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 4.0004 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4286 3.2767 -0.1548 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0962 1.8934 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3392 -2.7627 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1234 -2.9099 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 -1.3032 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 -1.2936 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 -2.9886 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4125 -3.6089 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 -2.4996 -1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3876 -0.8778 -1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0174 -0.3586 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0463 1.6204 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 1.3421 -3.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7560 -0.3085 -2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1656 0.8599 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 3.1974 2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2789 3.1122 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 4.3118 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5747 4.9389 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7426 3.6857 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1485 3.3091 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0328 1.2708 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7451 1.9722 -1.3782 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 4 1 0 2 27 1 0 3 28 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 5 19 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 34 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 1 0 19 20 1 0 19 23 1 0 19 36 1 0 20 21 1 0 20 37 1 0 20 38 1 0 21 22 1 0 21 39 1 0 21 40 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 43 1 0 23 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 -0.581750 -2.188842 1.487792 0 M V30 2 C -1.525024 -1.697981 0.274997 0 M V30 3 C -1.979968 -2.794615 -0.731821 0 M V30 4 C -1.168077 -0.499003 -0.630376 0 M V30 5 N -0.718633 0.840079 -0.111985 0 M V30 6 C 0.616378 0.846969 0.634299 0 VAL=3 M V30 7 O 0.746818 1.495958 1.688367 0 VAL=1 M V30 8 C 1.727096 0.291150 -0.280046 0 VAL=3 M V30 9 C 1.815998 0.937283 -1.554204 0 VAL=3 M V30 10 C 2.852348 0.676695 -2.396150 0 VAL=3 M V30 11 C 3.802721 -0.275695 -2.050408 0 VAL=3 M V30 12 C 3.711832 -1.058554 -0.851596 0 VAL=3 M V30 13 C 4.595660 -2.200493 -0.567989 0 M V30 14 F 3.912393 -3.266597 -0.176765 0 M V30 15 F 5.412370 -1.988310 0.515583 0 M V30 16 F 5.380695 -2.534607 -1.506773 0 M V30 17 C 2.718003 -0.697402 0.044832 0 VAL=3 M V30 18 Cl 2.510837 -1.329799 1.603118 0 M V30 19 C -1.772351 1.568326 0.521193 0 M V30 20 C -1.322038 2.987625 1.023718 0 M V30 21 C -2.174055 4.000430 0.184589 0 M V30 22 N -3.428583 3.276691 -0.154850 0 VAL=4 M V30 23 C -3.096205 1.893432 -0.409499 0 M V30 24 H 0.339157 -2.762747 1.227013 0 M V30 25 H -1.123444 -2.909862 2.102040 0 M V30 26 H -0.346016 -1.303151 2.068673 0 M V30 27 H -2.403409 -1.293619 0.798885 0 M V30 28 H -3.000160 -2.988587 -0.593945 0 M V30 29 H -1.412467 -3.608920 -0.426707 0 M V30 30 H -1.845828 -2.499586 -1.734513 0 M V30 31 H -0.387619 -0.877804 -1.270661 0 M V30 32 H -2.017418 -0.358558 -1.237840 0 M V30 33 H 1.046316 1.620403 -1.704422 0 M V30 34 H 2.918632 1.342109 -3.281747 0 M V30 35 H 4.755974 -0.308523 -2.572196 0 M V30 36 H -2.165591 0.859914 1.251824 0 M V30 37 H -1.396925 3.197360 2.043831 0 M V30 38 H -0.278940 3.112245 0.814129 0 M V30 39 H -1.553381 4.311838 -0.646392 0 M V30 40 H -2.574681 4.938916 0.662676 0 M V30 41 H -3.742562 3.685682 -1.032101 0 M V30 42 H -4.148515 3.309123 0.523063 0 M V30 43 H -4.032769 1.270805 -0.393586 0 M V30 44 H -2.745130 1.972231 -1.378170 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 4 M V30 7 1 2 27 M V30 8 1 3 28 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 5 19 M V30 16 1 6 7 M V30 17 1 6 8 M V30 18 1 8 9 M V30 19 1 8 17 M V30 20 1 9 10 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 34 M V30 24 1 11 12 M V30 25 1 11 35 M V30 26 1 12 13 M V30 27 1 12 17 M V30 28 1 13 14 M V30 29 1 13 15 M V30 30 1 13 16 M V30 31 1 17 18 M V30 32 1 19 20 M V30 33 1 19 23 M V30 34 1 19 36 M V30 35 1 20 21 M V30 36 1 20 37 M V30 37 1 20 38 M V30 38 1 21 22 M V30 39 1 21 39 M V30 40 1 21 40 M V30 41 1 22 23 M V30 42 1 22 41 M V30 43 1 22 42 M V30 44 1 23 43 M V30 45 1 23 44 M V30 END BOND M V30 END CTAB M END [\V3000]

21cb2b0ef3e3a4c1d238d463030decd362783f108f8689460f0a9517975c6454

[H]C1C([H])C(C(O)N(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])C([H])([H])C([H])([H])N([H])([H])C2([H])[H])C(Cl)C(C(F)(F)F)C1[H]

[XYZ] 44 H21 C16 N2 Cl1 O1 F3 C -1.594 -1.793 1.519 C -2.165 -1.553 0.072 C -1.920 -2.810 -0.731 C -1.419 -0.427 -0.818 N -0.735 0.690 -0.103 C 0.532 0.524 0.290 O 0.933 1.071 1.278 C 1.575 -0.110 -0.627 C 1.689 0.596 -1.888 C 2.891 0.571 -2.555 C 3.959 -0.342 -2.026 C 3.698 -1.118 -0.903 C 4.849 -1.922 -0.324 F 4.646 -2.955 0.494 F 5.490 -1.085 0.443 F 5.732 -2.287 -1.286 C 2.505 -1.007 -0.092 Cl 2.048 -1.853 1.330 C -1.657 1.681 0.763 C -0.978 3.013 1.082 C -1.877 4.130 0.608 N -3.088 3.437 0.153 C -2.870 1.986 -0.147 H -0.511 -2.040 1.506 H -2.253 -2.632 1.825 H -1.710 -0.941 2.085 H -3.212 -1.341 0.097 H -0.919 -3.082 -0.663 H -2.285 -2.692 -1.735 H -2.449 -3.638 -0.234 H -0.539 -1.009 -1.224 H -2.189 0.017 -1.398 H 0.960 1.347 -2.069 H 2.945 1.156 -3.468 H 4.899 -0.234 -2.589 H -2.009 1.227 1.619 H -0.636 3.062 2.175 H 0.014 3.070 0.638 H -1.489 4.631 -0.197 H -2.193 4.733 1.528 H -3.488 4.035 -0.556 H -3.749 3.349 0.902 H -3.786 1.579 0.175 H -2.665 1.970 -1.238[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -1.5942 -1.7931 1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1654 -1.5534 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 -2.8096 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4193 -0.4269 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 0.6900 -0.1031 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 0.5240 0.2895 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9330 1.0713 1.2779 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5747 -0.1096 -0.6266 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6890 0.5964 -1.8880 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8909 0.5710 -2.5550 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9594 -0.3416 -2.0264 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6978 -1.1183 -0.9028 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8493 -1.9223 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6458 -2.9554 0.4944 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4903 -1.0852 0.4431 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7318 -2.2870 -1.2864 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 -1.0067 -0.0917 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0485 -1.8534 1.3301 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 1.6808 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9784 3.0131 1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8769 4.1304 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0879 3.4373 0.1530 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.8697 1.9861 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 -2.0397 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -2.6319 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7101 -0.9412 2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2123 -1.3408 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9194 -3.0816 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2855 -2.6921 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4495 -3.6382 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 -1.0089 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 0.0173 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9601 1.3468 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9447 1.1557 -3.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8993 -0.2336 -2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0092 1.2272 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 3.0615 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 3.0703 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4891 4.6308 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1933 4.7330 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 4.0345 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7492 3.3492 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7862 1.5788 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6653 1.9697 -1.2378 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 4 1 0 2 27 1 0 3 28 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 5 19 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 34 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 1 0 19 20 1 0 19 23 1 0 19 36 1 0 20 21 1 0 20 37 1 0 20 38 1 0 21 22 1 0 21 39 1 0 21 40 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 43 1 0 23 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 -1.594222 -1.793062 1.519320 0 M V30 2 C -2.165443 -1.553415 0.071837 0 M V30 3 C -1.920184 -2.809634 -0.730804 0 M V30 4 C -1.419340 -0.426916 -0.818083 0 M V30 5 N -0.735043 0.689978 -0.103113 0 M V30 6 C 0.531742 0.523978 0.289516 0 VAL=3 M V30 7 O 0.932958 1.071271 1.277862 0 VAL=1 M V30 8 C 1.574728 -0.109594 -0.626648 0 VAL=3 M V30 9 C 1.689024 0.596386 -1.887997 0 VAL=3 M V30 10 C 2.890903 0.570979 -2.554953 0 VAL=3 M V30 11 C 3.959365 -0.341649 -2.026437 0 VAL=3 M V30 12 C 3.697785 -1.118287 -0.902819 0 VAL=3 M V30 13 C 4.849265 -1.922346 -0.323658 0 M V30 14 F 4.645784 -2.955424 0.494393 0 M V30 15 F 5.490331 -1.085191 0.443114 0 M V30 16 F 5.731790 -2.287045 -1.286410 0 M V30 17 C 2.505212 -1.006690 -0.091737 0 VAL=3 M V30 18 Cl 2.048452 -1.853406 1.330072 0 M V30 19 C -1.656692 1.680751 0.763322 0 M V30 20 C -0.978357 3.013147 1.081564 0 M V30 21 C -1.876891 4.130350 0.607845 0 M V30 22 N -3.087866 3.437343 0.152955 0 VAL=4 M V30 23 C -2.869672 1.986099 -0.147305 0 M V30 24 H -0.510994 -2.039660 1.505596 0 M V30 25 H -2.252739 -2.631877 1.824889 0 M V30 26 H -1.710113 -0.941227 2.084858 0 M V30 27 H -3.212323 -1.340819 0.096894 0 M V30 28 H -0.919418 -3.081624 -0.662926 0 M V30 29 H -2.285478 -2.692109 -1.735310 0 M V30 30 H -2.449471 -3.638220 -0.233513 0 M V30 31 H -0.539004 -1.008876 -1.223645 0 M V30 32 H -2.188863 0.017336 -1.398377 0 M V30 33 H 0.960077 1.346755 -2.069350 0 M V30 34 H 2.944682 1.155683 -3.468449 0 M V30 35 H 4.899270 -0.233642 -2.589390 0 M V30 36 H -2.009156 1.227244 1.618871 0 M V30 37 H -0.636229 3.061536 2.174753 0 M V30 38 H 0.014063 3.070313 0.638260 0 M V30 39 H -1.489051 4.630799 -0.197362 0 M V30 40 H -2.193309 4.732990 1.528282 0 M V30 41 H -3.488343 4.034541 -0.555564 0 M V30 42 H -3.749248 3.349157 0.902339 0 M V30 43 H -3.786172 1.578767 0.174765 0 M V30 44 H -2.665278 1.969744 -1.237800 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 4 M V30 7 1 2 27 M V30 8 1 3 28 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 5 19 M V30 16 1 6 7 M V30 17 1 6 8 M V30 18 1 8 9 M V30 19 1 8 17 M V30 20 1 9 10 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 34 M V30 24 1 11 12 M V30 25 1 11 35 M V30 26 1 12 13 M V30 27 1 12 17 M V30 28 1 13 14 M V30 29 1 13 15 M V30 30 1 13 16 M V30 31 1 17 18 M V30 32 1 19 20 M V30 33 1 19 23 M V30 34 1 19 36 M V30 35 1 20 21 M V30 36 1 20 37 M V30 37 1 20 38 M V30 38 1 21 22 M V30 39 1 21 39 M V30 40 1 21 40 M V30 41 1 22 23 M V30 42 1 22 41 M V30 43 1 22 42 M V30 44 1 23 43 M V30 45 1 23 44 M V30 END BOND M V30 END CTAB M END [\V3000]

4442ef9c2a4a84a00b98cbef9d469c5e6dbf76c52fe47b2cc41c5f761d1c2867

[H]C1C([H])C(C(O)N(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])C([H])([H])C([H])([H])N([H])([H])C2([H])[H])C(Cl)C(C(F)(F)F)C1[H]

[XYZ] 44 H21 C16 N2 Cl1 O1 F3 C -0.698 -1.829 0.972 C -1.687 -1.334 -0.094 C -2.323 -2.547 -0.841 C -1.125 -0.254 -1.070 N -0.615 0.920 -0.317 C 0.625 0.768 0.295 O 0.837 1.230 1.412 C 1.720 0.234 -0.571 C 1.826 0.615 -1.893 C 2.864 0.110 -2.669 C 3.760 -0.760 -2.125 C 3.697 -1.099 -0.752 C 4.652 -2.145 -0.295 F 3.954 -3.258 0.158 F 5.445 -1.715 0.667 F 5.480 -2.596 -1.275 C 2.648 -0.628 0.023 Cl 2.542 -0.971 1.673 C -1.640 1.498 0.505 C -1.167 2.858 1.129 C -2.387 3.832 0.981 N -3.533 2.944 0.453 C -2.930 1.791 -0.290 H 0.138 -2.416 0.555 H -1.340 -2.465 1.613 H -0.280 -1.034 1.526 H -2.523 -0.794 0.376 H -1.465 -3.215 -1.163 H -2.902 -2.173 -1.741 H -3.044 -3.081 -0.082 H -0.246 -0.643 -1.643 H -1.859 0.058 -1.842 H 1.156 1.414 -2.262 H 2.904 0.321 -3.730 H 4.562 -1.260 -2.701 H -1.814 0.822 1.405 H -0.894 2.731 2.230 H -0.351 3.322 0.549 H -2.209 4.623 0.216 H -2.603 4.355 1.941 H -4.192 3.479 -0.163 H -4.129 2.525 1.220 H -3.654 0.963 -0.354 H -2.599 2.206 -1.333[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 -0.6982 -1.8290 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6874 -1.3335 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3226 -2.5467 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 -0.2536 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 0.9200 -0.3169 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6251 0.7676 0.2950 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8371 1.2303 1.4122 O 0 0 0 0 0 1 0 0 0 0 0 0 1.7205 0.2340 -0.5711 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8265 0.6149 -1.8929 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8643 0.1098 -2.6689 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7600 -0.7603 -2.1253 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6972 -1.0990 -0.7517 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6522 -2.1446 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 -3.2584 0.1579 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4454 -1.7146 0.6669 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 -2.5956 -1.2750 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6484 -0.6276 0.0229 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5421 -0.9708 1.6732 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6402 1.4983 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1675 2.8580 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3865 3.8316 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5331 2.9435 0.4528 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.9302 1.7910 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1383 -2.4160 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3395 -2.4650 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2799 -1.0343 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5226 -0.7944 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4649 -3.2154 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9022 -2.1725 -1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0443 -3.0812 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2463 -0.6432 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8593 0.0582 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 1.4136 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9045 0.3210 -3.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5616 -1.2602 -2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8138 0.8216 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 2.7308 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3510 3.3223 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2093 4.6232 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 4.3552 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1916 3.4787 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 2.5249 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6538 0.9630 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 2.2056 -1.3329 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 4 1 0 2 27 1 0 3 28 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 5 19 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 34 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 1 0 19 20 1 0 19 23 1 0 19 36 1 0 20 21 1 0 20 37 1 0 20 38 1 0 21 22 1 0 21 39 1 0 21 40 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 43 1 0 23 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 -0.698222 -1.829024 0.971983 0 M V30 2 C -1.687380 -1.333512 -0.093742 0 M V30 3 C -2.322625 -2.546742 -0.840950 0 M V30 4 C -1.124671 -0.253560 -1.069591 0 M V30 5 N -0.614631 0.919999 -0.316919 0 M V30 6 C 0.625118 0.767636 0.295046 0 VAL=3 M V30 7 O 0.837149 1.230308 1.412161 0 VAL=1 M V30 8 C 1.720450 0.233989 -0.571110 0 VAL=3 M V30 9 C 1.826474 0.614901 -1.892928 0 VAL=3 M V30 10 C 2.864265 0.109831 -2.668873 0 VAL=3 M V30 11 C 3.759963 -0.760323 -2.125340 0 VAL=3 M V30 12 C 3.697151 -1.098975 -0.751713 0 VAL=3 M V30 13 C 4.652191 -2.144551 -0.294884 0 M V30 14 F 3.953851 -3.258407 0.157903 0 M V30 15 F 5.445379 -1.714562 0.666944 0 M V30 16 F 5.479973 -2.595604 -1.274989 0 M V30 17 C 2.648447 -0.627582 0.022864 0 VAL=3 M V30 18 Cl 2.542104 -0.970762 1.673228 0 M V30 19 C -1.640162 1.498252 0.505489 0 M V30 20 C -1.167489 2.858002 1.129258 0 M V30 21 C -2.386543 3.831562 0.980741 0 M V30 22 N -3.533091 2.943505 0.452772 0 VAL=4 M V30 23 C -2.930230 1.791041 -0.290049 0 M V30 24 H 0.138312 -2.415955 0.554783 0 M V30 25 H -1.339538 -2.465022 1.612994 0 M V30 26 H -0.279857 -1.034268 1.525575 0 M V30 27 H -2.522645 -0.794359 0.375552 0 M V30 28 H -1.464876 -3.215363 -1.163018 0 M V30 29 H -2.902156 -2.172518 -1.741241 0 M V30 30 H -3.044273 -3.081202 -0.081984 0 M V30 31 H -0.246277 -0.643186 -1.643018 0 M V30 32 H -1.859345 0.058229 -1.842406 0 M V30 33 H 1.156381 1.413632 -2.262353 0 M V30 34 H 2.904497 0.321001 -3.730124 0 M V30 35 H 4.561582 -1.260239 -2.701285 0 M V30 36 H -1.813786 0.821609 1.405160 0 M V30 37 H -0.893888 2.730823 2.229805 0 M V30 38 H -0.350964 3.322266 0.548804 0 M V30 39 H -2.209324 4.623178 0.215809 0 M V30 40 H -2.602977 4.355154 1.940700 0 M V30 41 H -4.191579 3.478675 -0.163449 0 M V30 42 H -4.129313 2.524908 1.219595 0 M V30 43 H -3.653784 0.963034 -0.353904 0 M V30 44 H -2.598755 2.205583 -1.332922 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 4 M V30 7 1 2 27 M V30 8 1 3 28 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 5 19 M V30 16 1 6 7 M V30 17 1 6 8 M V30 18 1 8 9 M V30 19 1 8 17 M V30 20 1 9 10 M V30 21 1 9 33 M V30 22 1 10 11 M V30 23 1 10 34 M V30 24 1 11 12 M V30 25 1 11 35 M V30 26 1 12 13 M V30 27 1 12 17 M V30 28 1 13 14 M V30 29 1 13 15 M V30 30 1 13 16 M V30 31 1 17 18 M V30 32 1 19 20 M V30 33 1 19 23 M V30 34 1 19 36 M V30 35 1 20 21 M V30 36 1 20 37 M V30 37 1 20 38 M V30 38 1 21 22 M V30 39 1 21 39 M V30 40 1 21 40 M V30 41 1 22 23 M V30 42 1 22 41 M V30 43 1 22 42 M V30 44 1 23 43 M V30 45 1 23 44 M V30 END BOND M V30 END CTAB M END [\V3000]

d28858c4fe6ee6424153887909046712b0c3b41f0eb6c036312aa83dede47609

[H].[H]C1C([H])C(C(O)N(C([H])([H])C([H])(C([H])[H])C([H])([H])[H])C2([H])C([H])([H])C([H])([H])N([H])([H])C2([H])[H])C(Cl)C(C(F)(F)F)C1[H]

[XYZ] 44 H21 C16 N2 Cl1 O1 F3 C -0.942 -1.652 1.218 C -1.764 -1.314 -0.099 C -2.015 -2.558 -1.054 C -1.083 -0.267 -1.004 N -0.589 0.913 -0.252 C 0.701 0.887 0.332 O 0.929 1.424 1.407 C 1.753 0.264 -0.504 C 1.801 0.591 -1.850 C 2.839 0.146 -2.670 C 3.774 -0.723 -2.164 C 3.681 -1.180 -0.864 C 4.666 -2.188 -0.286 F 4.032 -3.358 0.038 F 5.279 -1.688 0.784 F 5.605 -2.547 -1.195 C 2.700 -0.661 0.006 Cl 2.500 -1.239 1.591 C -1.561 1.657 0.585 C -1.188 3.179 0.643 C -2.559 3.917 0.711 N -3.590 2.798 0.795 C -2.971 1.657 -0.035 H 0.098 -2.032 0.885 H -1.489 -2.390 1.794 H -0.737 -0.766 1.891 H -2.785 -0.876 0.181 H -0.978 -3.181 -1.226 H -2.476 -2.218 -2.089 H -2.732 -3.185 -0.468 H -0.221 -0.741 -1.517 H -1.739 0.090 -1.789 H 1.034 1.244 -2.219 H 2.988 0.570 -3.635 H 4.599 -1.009 -2.818 H -1.599 1.163 1.575 H -0.576 3.308 1.567 H -0.617 3.584 -0.196 H -2.769 4.446 -0.230 H -2.660 4.567 1.573 H -4.515 3.150 0.410 H -3.751 2.531 1.789 H -3.590 0.754 0.146 H -2.982 1.983 -1.094[\XYZ]

[V2000] ChemNLP 3D 44 44 0 0 0 0 0 0 0 0999 V2000 -0.9423 -1.6515 1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7637 -1.3140 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0154 -2.5583 -1.0545 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0832 -0.2669 -1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 0.9128 -0.2521 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7006 0.8869 0.3325 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9290 1.4245 1.4075 O 0 0 0 0 0 1 0 0 0 0 0 0 1.7531 0.2635 -0.5037 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8009 0.5907 -1.8502 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8392 0.1459 -2.6697 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7744 -0.7230 -2.1644 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6812 -1.1799 -0.8635 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6663 -2.1884 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0318 -3.3580 0.0384 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2790 -1.6879 0.7842 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 -2.5472 -1.1952 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7001 -0.6607 0.0055 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4995 -1.2386 1.5909 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 1.6568 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 3.1792 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 3.9174 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5902 2.7980 0.7951 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.9710 1.6569 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0985 -2.0323 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 -2.3902 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 -0.7662 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7849 -0.8759 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 -3.1806 -1.2263 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.4756 -2.2178 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -3.1853 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 -0.7414 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 0.0895 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0344 1.2438 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9882 0.5704 -3.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5988 -1.0089 -2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 1.1632 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5762 3.3077 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 3.5837 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 4.4459 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6595 4.5669 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5153 3.1497 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7514 2.5307 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5899 0.7539 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 1.9831 -1.0938 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 4 1 0 2 27 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 5 19 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 34 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 1 0 19 20 1 0 19 23 1 0 19 36 1 0 20 21 1 0 20 37 1 0 20 38 1 0 21 22 1 0 21 39 1 0 21 40 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 43 1 0 23 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 -0.942255 -1.651514 1.218089 0 M V30 2 C -1.763743 -1.313996 -0.099391 0 M V30 3 C -2.015418 -2.558338 -1.054466 0 VAL=3 M V30 4 C -1.083189 -0.266937 -1.003874 0 M V30 5 N -0.589301 0.912850 -0.252089 0 M V30 6 C 0.700638 0.886907 0.332480 0 VAL=3 M V30 7 O 0.929025 1.424468 1.407467 0 VAL=1 M V30 8 C 1.753082 0.263521 -0.503676 0 VAL=3 M V30 9 C 1.800897 0.590719 -1.850227 0 VAL=3 M V30 10 C 2.839249 0.145926 -2.669690 0 VAL=3 M V30 11 C 3.774377 -0.722960 -2.164424 0 VAL=3 M V30 12 C 3.681169 -1.179916 -0.863543 0 VAL=3 M V30 13 C 4.666321 -2.188419 -0.285572 0 M V30 14 F 4.031767 -3.358020 0.038378 0 M V30 15 F 5.279022 -1.687894 0.784199 0 M V30 16 F 5.605040 -2.547222 -1.195229 0 M V30 17 C 2.700058 -0.660745 0.005528 0 VAL=3 M V30 18 Cl 2.499519 -1.238570 1.590906 0 M V30 19 C -1.560664 1.656780 0.585177 0 M V30 20 C -1.187985 3.179175 0.642575 0 M V30 21 C -2.559448 3.917401 0.711219 0 M V30 22 N -3.590221 2.797992 0.795135 0 VAL=4 M V30 23 C -2.971035 1.656888 -0.035280 0 M V30 24 H 0.098463 -2.032313 0.884669 0 M V30 25 H -1.489419 -2.390247 1.793624 0 M V30 26 H -0.736779 -0.766236 1.891396 0 M V30 27 H -2.784855 -0.875926 0.181110 0 M V30 28 H -0.977744 -3.180554 -1.226293 0 VAL=-1 M V30 29 H -2.475564 -2.217850 -2.089340 0 M V30 30 H -2.732083 -3.185275 -0.467880 0 M V30 31 H -0.221047 -0.741428 -1.517249 0 M V30 32 H -1.738832 0.089509 -1.788972 0 M V30 33 H 1.034433 1.243763 -2.219007 0 M V30 34 H 2.988151 0.570404 -3.634506 0 M V30 35 H 4.598796 -1.008908 -2.817775 0 M V30 36 H -1.599015 1.163160 1.574592 0 M V30 37 H -0.576230 3.307674 1.567013 0 M V30 38 H -0.616566 3.583749 -0.195604 0 M V30 39 H -2.768835 4.445914 -0.229829 0 M V30 40 H -2.659549 4.566913 1.572597 0 M V30 41 H -4.515276 3.149655 0.410293 0 M V30 42 H -3.751401 2.530688 1.789327 0 M V30 43 H -3.589948 0.753853 0.146369 0 M V30 44 H -2.982407 1.983135 -1.093844 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 4 M V30 7 1 2 27 M V30 8 1 3 29 M V30 9 1 3 30 M V30 10 1 4 5 M V30 11 1 4 31 M V30 12 1 4 32 M V30 13 1 5 6 M V30 14 1 5 19 M V30 15 1 6 7 M V30 16 1 6 8 M V30 17 1 8 9 M V30 18 1 8 17 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 35 M V30 25 1 12 13 M V30 26 1 12 17 M V30 27 1 13 14 M V30 28 1 13 15 M V30 29 1 13 16 M V30 30 1 17 18 M V30 31 1 19 20 M V30 32 1 19 23 M V30 33 1 19 36 M V30 34 1 20 21 M V30 35 1 20 37 M V30 36 1 20 38 M V30 37 1 21 22 M V30 38 1 21 39 M V30 39 1 21 40 M V30 40 1 22 23 M V30 41 1 22 41 M V30 42 1 22 42 M V30 43 1 23 43 M V30 44 1 23 44 M V30 END BOND M V30 END CTAB M END [\V3000]

504bd5868e86a2aa23974f1830845ea4f590ddea9bf36e8c27ba2eb3e27f1e8d

[H].[H].[H].[H].[H].[H]C([H])C(C)C([H])([H])N(C(O)C1C([H])C([H])C([H])C(C(F)(F)F)C1Cl)C1([H])C([H])([H])C([H])([H])N([H])([H])C1([H])[H]

[XYZ] 44 H21 C16 N2 Cl1 O1 F3 C -1.219 -1.766 1.433 C -1.952 -1.340 0.004 C -2.033 -2.615 -1.095 C -1.057 -0.398 -0.892 N -0.609 0.872 -0.177 C 0.587 0.705 0.449 O 0.850 1.164 1.563 C 1.624 0.180 -0.524 C 1.720 0.591 -1.866 C 2.744 0.093 -2.695 C 3.628 -0.834 -2.193 C 3.633 -1.158 -0.863 C 4.721 -2.065 -0.343 F 4.209 -3.217 0.050 F 5.404 -1.548 0.747 F 5.589 -2.305 -1.310 C 2.592 -0.679 -0.033 Cl 2.496 -1.190 1.567 C -1.642 1.463 0.653 C -1.057 2.894 1.159 C -2.195 3.936 0.696 N -3.414 3.119 0.260 C -2.827 1.890 -0.308 H -0.145 -2.294 1.227 H -1.974 -2.420 2.003 H -1.102 -0.870 2.094 H -3.114 -0.910 0.182 H -0.722 -3.237 -0.993 H -2.152 -2.269 -2.566 H -2.956 -3.259 -0.687 H -0.111 -0.871 -1.184 H -1.683 -0.151 -1.754 H 0.990 1.301 -2.221 H 2.829 0.512 -3.732 H 4.512 -1.149 -2.773 H -1.941 0.749 1.530 H -0.918 2.835 2.299 H -0.042 3.155 0.674 H -1.927 4.581 -0.252 H -2.527 4.559 1.537 H -4.088 3.618 -0.337 H -3.920 2.819 1.158 H -3.596 1.047 -0.280 H -2.367 2.135 -1.353[\XYZ]

[V2000] ChemNLP 3D 44 40 0 0 0 0 0 0 0 0999 V2000 -1.2192 -1.7664 1.4332 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9518 -1.3404 0.0041 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0329 -2.6146 -1.0946 C 0 0 0 0 0 1 0 0 0 0 0 0 -1.0572 -0.3979 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 0.8720 -0.1771 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5871 0.7049 0.4486 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8503 1.1644 1.5626 O 0 0 0 0 0 1 0 0 0 0 0 0 1.6237 0.1798 -0.5242 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7198 0.5915 -1.8663 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7445 0.0927 -2.6946 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6277 -0.8343 -2.1934 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6332 -1.1578 -0.8627 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7207 -2.0648 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2086 -3.2168 0.0502 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4037 -1.5480 0.7473 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5891 -2.3052 -1.3101 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 -0.6790 -0.0330 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4963 -1.1898 1.5673 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6419 1.4628 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 2.8936 1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 3.9361 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4142 3.1187 0.2602 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.8267 1.8901 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 -2.2941 1.2272 H 0 0 0 0 0 15 0 0 0 0 0 0 -1.9742 -2.4204 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1016 -0.8703 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1138 -0.9104 0.1817 H 0 0 0 0 0 15 0 0 0 0 0 0 -0.7216 -3.2366 -0.9927 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.1521 -2.2694 -2.5662 H 0 0 0 0 0 15 0 0 0 0 0 0 -2.9563 -3.2590 -0.6868 H 0 0 0 0 0 15 0 0 0 0 0 0 -0.1107 -0.8715 -1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6829 -0.1508 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9904 1.3013 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 0.5117 -3.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5121 -1.1487 -2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9414 0.7487 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 2.8347 2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 3.1551 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9273 4.5811 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 4.5593 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 3.6180 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9195 2.8186 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 1.0475 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 2.1345 -1.3527 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 2 3 1 0 2 4 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 34 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 1 0 19 20 1 0 19 23 1 0 19 36 1 0 20 21 1 0 20 37 1 0 20 38 1 0 21 22 1 0 21 39 1 0 21 40 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 43 1 0 23 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 40 0 0 0 M V30 BEGIN ATOM M V30 1 C -1.219183 -1.766395 1.433227 0 VAL=3 M V30 2 C -1.951755 -1.340444 0.004051 0 VAL=3 M V30 3 C -2.032879 -2.614647 -1.094625 0 VAL=1 M V30 4 C -1.057223 -0.397949 -0.892302 0 M V30 5 N -0.609350 0.871987 -0.177079 0 M V30 6 C 0.587073 0.704890 0.448619 0 VAL=3 M V30 7 O 0.850279 1.164421 1.562643 0 VAL=1 M V30 8 C 1.623702 0.179767 -0.524229 0 VAL=3 M V30 9 C 1.719793 0.591499 -1.866295 0 VAL=3 M V30 10 C 2.744478 0.092724 -2.694575 0 VAL=3 M V30 11 C 3.627713 -0.834267 -2.193391 0 VAL=3 M V30 12 C 3.633171 -1.157804 -0.862735 0 VAL=3 M V30 13 C 4.720702 -2.064817 -0.342777 0 M V30 14 F 4.208604 -3.216769 0.050242 0 M V30 15 F 5.403680 -1.547970 0.747341 0 M V30 16 F 5.589076 -2.305189 -1.310098 0 M V30 17 C 2.591981 -0.679031 -0.033003 0 VAL=3 M V30 18 Cl 2.496270 -1.189758 1.567328 0 M V30 19 C -1.641945 1.462770 0.652777 0 M V30 20 C -1.056541 2.893578 1.159325 0 M V30 21 C -2.195035 3.936078 0.695661 0 M V30 22 N -3.414198 3.118699 0.260205 0 VAL=4 M V30 23 C -2.826668 1.890079 -0.307815 0 M V30 24 H -0.144755 -2.294145 1.227222 0 VAL=-1 M V30 25 H -1.974215 -2.420387 2.002957 0 M V30 26 H -1.101633 -0.870341 2.094291 0 M V30 27 H -3.113780 -0.910439 0.181697 0 VAL=-1 M V30 28 H -0.721571 -3.236612 -0.992668 0 VAL=-1 M V30 29 H -2.152084 -2.269356 -2.566179 0 VAL=-1 M V30 30 H -2.956254 -3.259015 -0.686839 0 VAL=-1 M V30 31 H -0.110728 -0.871460 -1.183576 0 M V30 32 H -1.682864 -0.150759 -1.753949 0 M V30 33 H 0.990397 1.301350 -2.221279 0 M V30 34 H 2.829163 0.511750 -3.732099 0 M V30 35 H 4.512100 -1.148691 -2.772692 0 M V30 36 H -1.941388 0.748735 1.530179 0 M V30 37 H -0.917616 2.834702 2.299261 0 M V30 38 H -0.042467 3.155091 0.673909 0 M V30 39 H -1.927264 4.581053 -0.251691 0 M V30 40 H -2.526947 4.559310 1.536625 0 M V30 41 H -4.087597 3.618012 -0.337424 0 M V30 42 H -3.919534 2.818649 1.157538 0 M V30 43 H -3.595972 1.047482 -0.280329 0 M V30 44 H -2.367150 2.134515 -1.352721 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 2 3 M V30 5 1 2 4 M V30 6 1 4 5 M V30 7 1 4 31 M V30 8 1 4 32 M V30 9 1 5 6 M V30 10 1 5 19 M V30 11 1 6 7 M V30 12 1 6 8 M V30 13 1 8 9 M V30 14 1 8 17 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 35 M V30 21 1 12 13 M V30 22 1 12 17 M V30 23 1 13 14 M V30 24 1 13 15 M V30 25 1 13 16 M V30 26 1 17 18 M V30 27 1 19 20 M V30 28 1 19 23 M V30 29 1 19 36 M V30 30 1 20 21 M V30 31 1 20 37 M V30 32 1 20 38 M V30 33 1 21 22 M V30 34 1 21 39 M V30 35 1 21 40 M V30 36 1 22 23 M V30 37 1 22 41 M V30 38 1 22 42 M V30 39 1 23 43 M V30 40 1 23 44 M V30 END BOND M V30 END CTAB M END [\V3000]

d016af480bfbdf0328891b7a0c9ac568a276b5fa57f1381ccdd1a2d3f11e8382

[H]C1C([H])C(N2([H])C(O)C([H])([H])C([H])([H])C2O)C([H])C([H])C1OC([H])([H])[H]

[XYZ] 27 H12 C11 N1 O3 C 4.442 1.099 -0.467 O 3.816 -0.138 -0.142 C 2.494 -0.263 -0.066 C 2.014 -1.542 0.264 C 0.659 -1.776 0.369 C -0.223 -0.726 0.142 N -1.675 -0.998 0.258 C -2.400 -0.721 -1.043 O -2.202 -1.400 -1.978 C -3.295 0.455 -0.835 C -3.247 0.822 0.645 C -2.321 -0.133 1.322 O -2.053 -0.299 2.451 C 0.223 0.546 -0.186 C 1.584 0.780 -0.290 H 4.202 1.866 0.275 H 5.514 0.900 -0.456 H 4.142 1.440 -1.463 H 2.728 -2.338 0.435 H 0.286 -2.761 0.623 H -1.787 -1.984 0.507 H -4.300 0.187 -1.172 H -2.951 1.267 -1.481 H -4.224 0.755 1.130 H -2.878 1.837 0.816 H -0.480 1.352 -0.359 H 1.930 1.772 -0.546[\XYZ]

[V2000] ChemNLP 3D 27 28 0 0 0 0 0 0 0 0999 V2000 4.4424 1.0988 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8164 -0.1375 -0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -0.2628 -0.0659 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0139 -1.5416 0.2644 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6593 -1.7761 0.3687 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2233 -0.7258 0.1416 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6751 -0.9979 0.2583 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.4004 -0.7207 -1.0434 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2023 -1.4002 -1.9776 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.2949 0.4550 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2465 0.8216 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 -0.1330 1.3223 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0532 -0.2993 2.4511 O 0 0 0 0 0 1 0 0 0 0 0 0 0.2231 0.5463 -0.1861 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5844 0.7796 -0.2902 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2022 1.8663 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5142 0.9002 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1420 1.4398 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7276 -2.3378 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 -2.7614 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 -1.9842 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2999 0.1868 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 1.2674 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2245 0.7546 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8781 1.8371 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 1.3523 -0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9303 1.7724 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 3 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 20 1 0 6 7 1 0 6 14 1 0 7 8 1 0 7 12 1 0 7 21 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 22 1 0 10 23 1 0 11 12 1 0 11 24 1 0 11 25 1 0 12 13 1 0 14 15 1 0 14 26 1 0 15 27 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 27 28 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.442444 1.098840 -0.467239 0 M V30 2 O 3.816411 -0.137548 -0.142199 0 M V30 3 C 2.494430 -0.262807 -0.065877 0 VAL=3 M V30 4 C 2.013873 -1.541621 0.264438 0 VAL=3 M V30 5 C 0.659346 -1.776059 0.368701 0 VAL=3 M V30 6 C -0.223338 -0.725759 0.141584 0 VAL=3 M V30 7 N -1.675061 -0.997945 0.258332 0 VAL=4 M V30 8 C -2.400430 -0.720723 -1.043373 0 VAL=3 M V30 9 O -2.202329 -1.400154 -1.977589 0 VAL=1 M V30 10 C -3.294875 0.455043 -0.834745 0 M V30 11 C -3.246537 0.821626 0.645246 0 M V30 12 C -2.321183 -0.133009 1.322272 0 VAL=3 M V30 13 O -2.053245 -0.299256 2.451067 0 VAL=1 M V30 14 C 0.223130 0.546315 -0.186050 0 VAL=3 M V30 15 C 1.584423 0.779642 -0.290220 0 VAL=3 M V30 16 H 4.202224 1.866256 0.275140 0 M V30 17 H 5.514219 0.900236 -0.455619 0 M V30 18 H 4.142039 1.439821 -1.462852 0 M V30 19 H 2.727602 -2.337820 0.435078 0 M V30 20 H 0.286460 -2.761430 0.623307 0 M V30 21 H -1.786634 -1.984237 0.507103 0 M V30 22 H -4.299915 0.186772 -1.171834 0 M V30 23 H -2.950843 1.267439 -1.480995 0 M V30 24 H -4.224461 0.754628 1.129949 0 M V30 25 H -2.878058 1.837070 0.815680 0 M V30 26 H -0.479953 1.352321 -0.359456 0 M V30 27 H 1.930261 1.772359 -0.545731 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 16 M V30 3 1 1 17 M V30 4 1 1 18 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 15 M V30 8 1 4 5 M V30 9 1 4 19 M V30 10 1 5 6 M V30 11 1 5 20 M V30 12 1 6 7 M V30 13 1 6 14 M V30 14 1 7 8 M V30 15 1 7 12 M V30 16 1 7 21 M V30 17 1 8 9 M V30 18 1 8 10 M V30 19 1 10 11 M V30 20 1 10 22 M V30 21 1 10 23 M V30 22 1 11 12 M V30 23 1 11 24 M V30 24 1 11 25 M V30 25 1 12 13 M V30 26 1 14 15 M V30 27 1 14 26 M V30 28 1 15 27 M V30 END BOND M V30 END CTAB M END [\V3000]

1b463a9a1acc5414793cf4a8ff47067b1e8f3a902392360da5e0df809d366a51

[H]C1C([H])C(N2([H])C(O)C([H])([H])C([H])([H])C2O)C([H])C([H])C1OC([H])([H])[H]

[XYZ] 27 H12 C11 N1 O3 C 4.276 1.031 -0.203 O 3.849 -0.281 0.053 C 2.453 -0.350 0.001 C 1.994 -1.620 0.219 C 0.645 -1.854 0.285 C -0.224 -0.781 0.041 N -1.625 -1.090 0.241 C -2.486 -0.679 -1.084 O -2.010 -0.879 -2.103 C -3.654 0.107 -0.633 C -3.646 0.245 0.921 C -2.206 -0.087 1.368 O -1.526 0.531 2.026 C 0.254 0.542 -0.311 C 1.657 0.708 -0.385 H 4.647 1.390 0.737 H 4.925 0.940 -1.104 H 3.475 1.745 -0.559 H 2.683 -2.476 0.338 H 0.319 -2.768 0.720 H -1.678 -2.032 0.639 H -4.507 -0.434 -1.079 H -3.373 0.963 -1.217 H -4.549 -0.078 1.429 H -3.524 1.335 1.137 H -0.448 1.353 -0.590 H 1.934 1.728 -0.606[\XYZ]

[V2000] ChemNLP 3D 27 28 0 0 0 0 0 0 0 0999 V2000 4.2764 1.0308 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8493 -0.2805 0.0532 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 -0.3503 0.0006 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9944 -1.6202 0.2192 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6454 -1.8543 0.2846 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2243 -0.7810 0.0406 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6254 -1.0904 0.2414 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.4861 -0.6792 -1.0841 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0104 -0.8790 -2.1035 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.6540 0.1074 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 0.2451 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2061 -0.0874 1.3680 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5265 0.5308 2.0262 O 0 0 0 0 0 1 0 0 0 0 0 0 0.2540 0.5417 -0.3107 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6566 0.7079 -0.3848 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6473 1.3896 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 0.9396 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4754 1.7452 -0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6832 -2.4764 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3186 -2.7678 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6781 -2.0320 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5069 -0.4340 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3728 0.9628 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5491 -0.0782 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5236 1.3351 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4475 1.3526 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 1.7280 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 3 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 20 1 0 6 7 1 0 6 14 1 0 7 8 1 0 7 12 1 0 7 21 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 22 1 0 10 23 1 0 11 12 1 0 11 24 1 0 11 25 1 0 12 13 1 0 14 15 1 0 14 26 1 0 15 27 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 27 28 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.276375 1.030783 -0.202659 0 M V30 2 O 3.849295 -0.280530 0.053234 0 M V30 3 C 2.452890 -0.350284 0.000621 0 VAL=3 M V30 4 C 1.994445 -1.620245 0.219151 0 VAL=3 M V30 5 C 0.645367 -1.854326 0.284638 0 VAL=3 M V30 6 C -0.224339 -0.780984 0.040645 0 VAL=3 M V30 7 N -1.625426 -1.090384 0.241410 0 VAL=4 M V30 8 C -2.486119 -0.679232 -1.084130 0 VAL=3 M V30 9 O -2.010406 -0.879001 -2.103493 0 VAL=1 M V30 10 C -3.653986 0.107351 -0.633263 0 M V30 11 C -3.645716 0.245055 0.921440 0 M V30 12 C -2.206100 -0.087378 1.368032 0 VAL=3 M V30 13 O -1.526475 0.530826 2.026212 0 VAL=1 M V30 14 C 0.254004 0.541742 -0.310694 0 VAL=3 M V30 15 C 1.656564 0.707903 -0.384812 0 VAL=3 M V30 16 H 4.647289 1.389578 0.737239 0 M V30 17 H 4.925014 0.939613 -1.103813 0 M V30 18 H 3.475413 1.745217 -0.559430 0 M V30 19 H 2.683218 -2.476430 0.338107 0 M V30 20 H 0.318588 -2.767790 0.719569 0 M V30 21 H -1.678138 -2.031963 0.638618 0 M V30 22 H -4.506881 -0.434041 -1.078893 0 M V30 23 H -3.372830 0.962826 -1.216634 0 M V30 24 H -4.549105 -0.078186 1.429349 0 M V30 25 H -3.523622 1.335069 1.136773 0 M V30 26 H -0.447504 1.352644 -0.590426 0 M V30 27 H 1.933599 1.728007 -0.605518 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 16 M V30 3 1 1 17 M V30 4 1 1 18 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 15 M V30 8 1 4 5 M V30 9 1 4 19 M V30 10 1 5 6 M V30 11 1 5 20 M V30 12 1 6 7 M V30 13 1 6 14 M V30 14 1 7 8 M V30 15 1 7 12 M V30 16 1 7 21 M V30 17 1 8 9 M V30 18 1 8 10 M V30 19 1 10 11 M V30 20 1 10 22 M V30 21 1 10 23 M V30 22 1 11 12 M V30 23 1 11 24 M V30 24 1 11 25 M V30 25 1 12 13 M V30 26 1 14 15 M V30 27 1 14 26 M V30 28 1 15 27 M V30 END BOND M V30 END CTAB M END [\V3000]

1a2ac4d01565ee5bb0651dc5892c0eae0b7b5b61955e566b188271f464542a78

[H]C1C([H])C(N2([H])C(O)C([H])([H])C([H])([H])C2O)C([H])C([H])C1OC([H])([H])[H]

[XYZ] 27 H12 C11 N1 O3 C 4.421 1.102 -0.613 O 3.792 -0.037 -0.106 C 2.468 -0.185 0.078 C 2.000 -1.354 0.617 C 0.634 -1.728 0.709 C -0.163 -0.725 0.197 N -1.649 -1.002 0.176 C -2.432 -0.673 -1.123 O -2.683 -1.356 -2.005 C -3.077 0.677 -0.743 C -2.924 0.883 0.741 C -2.157 -0.272 1.285 O -2.248 -0.792 2.315 C 0.312 0.475 -0.450 C 1.608 0.761 -0.563 H 4.598 1.100 -1.688 H 3.824 1.947 -0.404 H 5.387 1.023 -0.175 H 2.756 -1.983 1.064 H 0.376 -2.676 1.298 H -1.551 -1.974 0.444 H -4.157 0.560 -1.051 H -2.608 1.412 -1.372 H -3.893 0.997 1.304 H -2.391 1.780 1.004 H -0.380 1.136 -1.036 H 1.922 1.549 -1.241[\XYZ]

[V2000] ChemNLP 3D 27 28 0 0 0 0 0 0 0 0999 V2000 4.4210 1.1022 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 -0.0374 -0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 -0.1851 0.0777 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9996 -1.3540 0.6173 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6335 -1.7279 0.7086 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1628 -0.7250 0.1966 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6486 -1.0018 0.1758 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.4320 -0.6734 -1.1235 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6833 -1.3559 -2.0053 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0773 0.6771 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9244 0.8831 0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1572 -0.2717 1.2849 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2476 -0.7919 2.3154 O 0 0 0 0 0 1 0 0 0 0 0 0 0.3121 0.4748 -0.4497 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6084 0.7613 -0.5629 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5982 1.1001 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 1.9466 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3869 1.0232 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 -1.9829 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 -2.6762 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 -1.9737 0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1570 0.5602 -1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 1.4124 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8930 0.9973 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3906 1.7797 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 1.1364 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9215 1.5494 -1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 3 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 20 1 0 6 7 1 0 6 14 1 0 7 8 1 0 7 12 1 0 7 21 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 22 1 0 10 23 1 0 11 12 1 0 11 24 1 0 11 25 1 0 12 13 1 0 14 15 1 0 14 26 1 0 15 27 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 27 28 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.421048 1.102165 -0.612566 0 M V30 2 O 3.792280 -0.037399 -0.106025 0 M V30 3 C 2.468452 -0.185068 0.077740 0 VAL=3 M V30 4 C 1.999637 -1.353989 0.617294 0 VAL=3 M V30 5 C 0.633506 -1.727937 0.708568 0 VAL=3 M V30 6 C -0.162844 -0.725020 0.196623 0 VAL=3 M V30 7 N -1.648597 -1.001782 0.175784 0 VAL=4 M V30 8 C -2.431956 -0.673429 -1.123494 0 VAL=3 M V30 9 O -2.683332 -1.355921 -2.005253 0 VAL=1 M V30 10 C -3.077257 0.677124 -0.743246 0 M V30 11 C -2.924368 0.883058 0.740816 0 M V30 12 C -2.157173 -0.271690 1.284948 0 VAL=3 M V30 13 O -2.247604 -0.791875 2.315355 0 VAL=1 M V30 14 C 0.312115 0.474771 -0.449663 0 VAL=3 M V30 15 C 1.608427 0.761258 -0.562853 0 VAL=3 M V30 16 H 4.598165 1.100102 -1.687814 0 M V30 17 H 3.823740 1.946649 -0.404056 0 M V30 18 H 5.386854 1.023231 -0.175181 0 M V30 19 H 2.755681 -1.982917 1.064027 0 M V30 20 H 0.376230 -2.676235 1.298061 0 M V30 21 H -1.551007 -1.973666 0.443661 0 M V30 22 H -4.156990 0.560233 -1.050885 0 M V30 23 H -2.607951 1.412356 -1.371834 0 M V30 24 H -3.893021 0.997314 1.303581 0 M V30 25 H -2.390600 1.779717 1.004151 0 M V30 26 H -0.380092 1.136440 -1.036171 0 M V30 27 H 1.921516 1.549404 -1.241252 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 16 M V30 3 1 1 17 M V30 4 1 1 18 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 15 M V30 8 1 4 5 M V30 9 1 4 19 M V30 10 1 5 6 M V30 11 1 5 20 M V30 12 1 6 7 M V30 13 1 6 14 M V30 14 1 7 8 M V30 15 1 7 12 M V30 16 1 7 21 M V30 17 1 8 9 M V30 18 1 8 10 M V30 19 1 10 11 M V30 20 1 10 22 M V30 21 1 10 23 M V30 22 1 11 12 M V30 23 1 11 24 M V30 24 1 11 25 M V30 25 1 12 13 M V30 26 1 14 15 M V30 27 1 14 26 M V30 28 1 15 27 M V30 END BOND M V30 END CTAB M END [\V3000]

d073f478593140bca4cd09711809d525bc80164f2d0f5e7ac9f574fcf6bdf01e

[H]C1C([H])C(N2([H])C(O)C([H])([H])C([H])([H])C2O)C([H])C([H])C1OC([H])([H])[H]

[XYZ] 27 H12 C11 N1 O3 C 4.572 1.180 -0.223 O 3.870 -0.099 -0.092 C 2.482 -0.319 -0.128 C 2.056 -1.538 0.445 C 0.665 -1.910 0.393 C -0.213 -0.902 0.132 N -1.658 -0.960 0.183 C -2.441 -0.690 -1.129 O -2.390 -1.389 -2.048 C -3.311 0.565 -0.765 C -3.518 0.567 0.749 C -2.320 -0.030 1.332 O -1.741 0.010 2.280 C 0.193 0.410 -0.314 C 1.543 0.740 -0.420 H 5.564 1.040 -0.582 H 4.131 1.750 -1.071 H 4.573 1.858 0.601 H 2.795 -2.385 0.546 H 0.198 -2.832 0.667 H -1.915 -1.803 0.684 H -4.261 0.585 -1.281 H -2.612 1.310 -1.114 H -4.205 -0.271 0.910 H -3.997 1.399 1.328 H -0.475 1.272 -0.374 H 2.005 1.734 -0.506[\XYZ]

[V2000] ChemNLP 3D 27 28 0 0 0 0 0 0 0 0999 V2000 4.5721 1.1796 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 -0.0986 -0.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 -0.3191 -0.1281 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0559 -1.5375 0.4447 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6651 -1.9099 0.3928 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2133 -0.9021 0.1320 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6580 -0.9597 0.1831 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.4414 -0.6905 -1.1294 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3905 -1.3893 -2.0477 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.3114 0.5654 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5184 0.5669 0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 -0.0304 1.3319 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7405 0.0098 2.2801 O 0 0 0 0 0 1 0 0 0 0 0 0 0.1929 0.4102 -0.3144 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5432 0.7399 -0.4201 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5635 1.0397 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1312 1.7497 -1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 1.8583 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 -2.3854 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1978 -2.8322 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 -1.8035 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2613 0.5852 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 1.3104 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2048 -0.2705 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 1.3988 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4746 1.2720 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 1.7337 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 3 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 20 1 0 6 7 1 0 6 14 1 0 7 8 1 0 7 12 1 0 7 21 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 22 1 0 10 23 1 0 11 12 1 0 11 24 1 0 11 25 1 0 12 13 1 0 14 15 1 0 14 26 1 0 15 27 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 27 28 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.572051 1.179554 -0.222796 0 M V30 2 O 3.870071 -0.098610 -0.092067 0 M V30 3 C 2.481656 -0.319132 -0.128144 0 VAL=3 M V30 4 C 2.055922 -1.537535 0.444715 0 VAL=3 M V30 5 C 0.665071 -1.909894 0.392843 0 VAL=3 M V30 6 C -0.213260 -0.902116 0.132019 0 VAL=3 M V30 7 N -1.658040 -0.959686 0.183095 0 VAL=4 M V30 8 C -2.441392 -0.690469 -1.129370 0 VAL=3 M V30 9 O -2.390498 -1.389323 -2.047666 0 VAL=1 M V30 10 C -3.311389 0.565353 -0.764688 0 M V30 11 C -3.518376 0.566896 0.748891 0 M V30 12 C -2.320407 -0.030438 1.331936 0 VAL=3 M V30 13 O -1.740508 0.009758 2.280103 0 VAL=1 M V30 14 C 0.192923 0.410249 -0.314392 0 VAL=3 M V30 15 C 1.543210 0.739946 -0.420077 0 VAL=3 M V30 16 H 5.563504 1.039653 -0.581740 0 M V30 17 H 4.131224 1.749691 -1.070560 0 M V30 18 H 4.573045 1.858290 0.601168 0 M V30 19 H 2.795267 -2.385400 0.546166 0 M V30 20 H 0.197783 -2.832182 0.667229 0 M V30 21 H -1.914964 -1.803490 0.683950 0 M V30 22 H -4.261309 0.585220 -1.281387 0 M V30 23 H -2.611608 1.310425 -1.113575 0 M V30 24 H -4.204759 -0.270530 0.910026 0 M V30 25 H -3.996874 1.398802 1.328156 0 M V30 26 H -0.474599 1.272017 -0.374445 0 M V30 27 H 2.005014 1.733670 -0.505520 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 16 M V30 3 1 1 17 M V30 4 1 1 18 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 15 M V30 8 1 4 5 M V30 9 1 4 19 M V30 10 1 5 6 M V30 11 1 5 20 M V30 12 1 6 7 M V30 13 1 6 14 M V30 14 1 7 8 M V30 15 1 7 12 M V30 16 1 7 21 M V30 17 1 8 9 M V30 18 1 8 10 M V30 19 1 10 11 M V30 20 1 10 22 M V30 21 1 10 23 M V30 22 1 11 12 M V30 23 1 11 24 M V30 24 1 11 25 M V30 25 1 12 13 M V30 26 1 14 15 M V30 27 1 14 26 M V30 28 1 15 27 M V30 END BOND M V30 END CTAB M END [\V3000]

08bd63e99e8abf2e5cc3ca5258b22204e65acaa2e69a760a878dee17b7d4c214

[H]C1C([H])C(N2([H])C(O)C([H])([H])C([H])([H])C2O)C([H])C([H])C1OC([H])([H])[H]

[XYZ] 27 H12 C11 N1 O3 C 4.420 1.106 -0.513 O 3.793 -0.142 -0.231 C 2.492 -0.286 -0.083 C 2.021 -1.619 0.113 C 0.663 -1.851 0.255 C -0.201 -0.761 0.206 N -1.653 -0.974 0.333 C -2.318 -0.721 -1.022 O -2.024 -1.381 -1.949 C -3.256 0.445 -0.899 C -3.406 0.754 0.614 C -2.354 -0.067 1.328 O -2.112 -0.137 2.493 C 0.202 0.556 -0.007 C 1.554 0.758 -0.177 H 4.269 1.794 0.313 H 5.475 0.838 -0.643 H 4.055 1.564 -1.452 H 2.739 -2.445 0.243 H 0.352 -2.871 0.407 H -1.777 -1.950 0.645 H -4.222 0.273 -1.439 H -2.752 1.252 -1.505 H -4.445 0.451 0.968 H -3.321 1.842 0.876 H -0.523 1.353 -0.049 H 1.878 1.773 -0.338[\XYZ]

[V2000] ChemNLP 3D 27 28 0 0 0 0 0 0 0 0999 V2000 4.4198 1.1064 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 -0.1422 -0.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 -0.2858 -0.0829 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0206 -1.6189 0.1131 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6627 -1.8513 0.2553 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2014 -0.7613 0.2065 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6530 -0.9741 0.3331 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.3181 -0.7214 -1.0222 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0244 -1.3809 -1.9493 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.2565 0.4446 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 0.7539 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 -0.0675 1.3282 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1116 -0.1365 2.4934 O 0 0 0 0 0 1 0 0 0 0 0 0 0.2021 0.5558 -0.0068 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5542 0.7580 -0.1770 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2691 1.7935 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4748 0.8383 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0547 1.5640 -1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7386 -2.4446 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -2.8706 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 -1.9499 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2224 0.2726 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7522 1.2524 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4455 0.4506 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3207 1.8415 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5234 1.3535 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 1.7734 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 3 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 20 1 0 6 7 1 0 6 14 1 0 7 8 1 0 7 12 1 0 7 21 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 22 1 0 10 23 1 0 11 12 1 0 11 24 1 0 11 25 1 0 12 13 1 0 14 15 1 0 14 26 1 0 15 27 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 27 28 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.419770 1.106427 -0.513376 0 M V30 2 O 3.793175 -0.142165 -0.231294 0 M V30 3 C 2.492128 -0.285793 -0.082873 0 VAL=3 M V30 4 C 2.020556 -1.618895 0.113098 0 VAL=3 M V30 5 C 0.662687 -1.851307 0.255266 0 VAL=3 M V30 6 C -0.201374 -0.761286 0.206494 0 VAL=3 M V30 7 N -1.652969 -0.974145 0.333131 0 VAL=4 M V30 8 C -2.318072 -0.721425 -1.022244 0 VAL=3 M V30 9 O -2.024397 -1.380904 -1.949250 0 VAL=1 M V30 10 C -3.256476 0.444639 -0.898658 0 M V30 11 C -3.406022 0.753890 0.613675 0 M V30 12 C -2.354051 -0.067489 1.328205 0 VAL=3 M V30 13 O -2.111556 -0.136500 2.493410 0 VAL=1 M V30 14 C 0.202078 0.555822 -0.006813 0 VAL=3 M V30 15 C 1.554244 0.757980 -0.177020 0 VAL=3 M V30 16 H 4.269148 1.793529 0.312933 0 M V30 17 H 5.474841 0.838251 -0.643245 0 M V30 18 H 4.054735 1.564033 -1.451738 0 M V30 19 H 2.738579 -2.444635 0.243294 0 M V30 20 H 0.352246 -2.870557 0.407224 0 M V30 21 H -1.777319 -1.949928 0.644727 0 M V30 22 H -4.222377 0.272629 -1.438608 0 M V30 23 H -2.752247 1.252399 -1.505317 0 M V30 24 H -4.445467 0.450599 0.968487 0 M V30 25 H -3.320706 1.841523 0.876230 0 M V30 26 H -0.523396 1.353481 -0.049253 0 M V30 27 H 1.878000 1.773443 -0.337621 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 16 M V30 3 1 1 17 M V30 4 1 1 18 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 15 M V30 8 1 4 5 M V30 9 1 4 19 M V30 10 1 5 6 M V30 11 1 5 20 M V30 12 1 6 7 M V30 13 1 6 14 M V30 14 1 7 8 M V30 15 1 7 12 M V30 16 1 7 21 M V30 17 1 8 9 M V30 18 1 8 10 M V30 19 1 10 11 M V30 20 1 10 22 M V30 21 1 10 23 M V30 22 1 11 12 M V30 23 1 11 24 M V30 24 1 11 25 M V30 25 1 12 13 M V30 26 1 14 15 M V30 27 1 14 26 M V30 28 1 15 27 M V30 END BOND M V30 END CTAB M END [\V3000]

58e5ae1bcaccd92b4cb6204e6e30f782c907e70b1d8f78c96af73fb851529cea

[H]C1C([H])C(N2([H])C(O)C([H])([H])C([H])([H])C2O)C([H])C([H])C1OC([H])([H])[H]

[XYZ] 27 H12 C11 N1 O3 C 4.468 1.082 -0.443 O 3.809 -0.128 -0.068 C 2.480 -0.256 -0.038 C 2.013 -1.534 0.336 C 0.663 -1.766 0.427 C -0.226 -0.737 0.102 N -1.667 -1.004 0.212 C -2.431 -0.699 -1.066 O -2.216 -1.328 -2.034 C -3.421 0.406 -0.772 C -3.217 0.820 0.682 C -2.273 -0.146 1.312 O -1.957 -0.296 2.428 C 0.205 0.522 -0.299 C 1.576 0.760 -0.358 H 4.273 1.871 0.299 H 5.528 0.863 -0.452 H 4.139 1.428 -1.422 H 2.752 -2.277 0.613 H 0.287 -2.723 0.752 H -1.770 -1.998 0.453 H -4.436 -0.002 -0.950 H -3.261 1.225 -1.487 H -4.168 0.870 1.248 H -2.747 1.801 0.807 H -0.519 1.283 -0.549 H 1.906 1.749 -0.628[\XYZ]

[V2000] ChemNLP 3D 27 28 0 0 0 0 0 0 0 0999 V2000 4.4685 1.0822 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8088 -0.1281 -0.0676 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 -0.2557 -0.0375 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0129 -1.5338 0.3365 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6633 -1.7655 0.4272 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2256 -0.7368 0.1020 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6670 -1.0038 0.2115 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.4311 -0.6986 -1.0661 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2160 -1.3279 -2.0344 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.4205 0.4060 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2168 0.8196 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2731 -0.1460 1.3125 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9575 -0.2964 2.4282 O 0 0 0 0 0 1 0 0 0 0 0 0 0.2054 0.5217 -0.2990 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5763 0.7597 -0.3576 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2728 1.8714 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5275 0.8628 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1392 1.4283 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7521 -2.2774 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2872 -2.7234 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 -1.9980 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4364 -0.0019 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2607 1.2252 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1677 0.8699 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7468 1.8009 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5186 1.2831 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 1.7486 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 3 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 20 1 0 6 7 1 0 6 14 1 0 7 8 1 0 7 12 1 0 7 21 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 22 1 0 10 23 1 0 11 12 1 0 11 24 1 0 11 25 1 0 12 13 1 0 14 15 1 0 14 26 1 0 15 27 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 27 28 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.468483 1.082193 -0.443477 0 M V30 2 O 3.808838 -0.128063 -0.067576 0 M V30 3 C 2.479944 -0.255668 -0.037516 0 VAL=3 M V30 4 C 2.012918 -1.533840 0.336463 0 VAL=3 M V30 5 C 0.663259 -1.765531 0.427208 0 VAL=3 M V30 6 C -0.225594 -0.736780 0.101967 0 VAL=3 M V30 7 N -1.667024 -1.003812 0.211538 0 VAL=4 M V30 8 C -2.431087 -0.698578 -1.066149 0 VAL=3 M V30 9 O -2.216008 -1.327936 -2.034419 0 VAL=1 M V30 10 C -3.420507 0.405983 -0.771505 0 M V30 11 C -3.216760 0.819610 0.681745 0 M V30 12 C -2.273064 -0.146041 1.312483 0 VAL=3 M V30 13 O -1.957464 -0.296371 2.428237 0 VAL=1 M V30 14 C 0.205395 0.521733 -0.299035 0 VAL=3 M V30 15 C 1.576255 0.759670 -0.357644 0 VAL=3 M V30 16 H 4.272849 1.871374 0.299344 0 M V30 17 H 5.527527 0.862847 -0.451874 0 M V30 18 H 4.139231 1.428339 -1.422386 0 M V30 19 H 2.752142 -2.277408 0.612981 0 M V30 20 H 0.287182 -2.723404 0.752373 0 M V30 21 H -1.770018 -1.997987 0.452908 0 M V30 22 H -4.436448 -0.001887 -0.949914 0 M V30 23 H -3.260717 1.225210 -1.486716 0 M V30 24 H -4.167729 0.869915 1.248217 0 M V30 25 H -2.746785 1.800924 0.807045 0 M V30 26 H -0.518596 1.283140 -0.549151 0 M V30 27 H 1.906366 1.748583 -0.627981 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 16 M V30 3 1 1 17 M V30 4 1 1 18 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 15 M V30 8 1 4 5 M V30 9 1 4 19 M V30 10 1 5 6 M V30 11 1 5 20 M V30 12 1 6 7 M V30 13 1 6 14 M V30 14 1 7 8 M V30 15 1 7 12 M V30 16 1 7 21 M V30 17 1 8 9 M V30 18 1 8 10 M V30 19 1 10 11 M V30 20 1 10 22 M V30 21 1 10 23 M V30 22 1 11 12 M V30 23 1 11 24 M V30 24 1 11 25 M V30 25 1 12 13 M V30 26 1 14 15 M V30 27 1 14 26 M V30 28 1 15 27 M V30 END BOND M V30 END CTAB M END [\V3000]

add46ea3b365cb7bd54e038df3d77b7ef0a4d7a9c885145e5bd936b6cbeedc75

[H].[H].[H]COC1C([H])C([H])C(N2([H])C(O)C([H])([H])C([H])([H])C2O)C([H])C1[H]

[XYZ] 27 H12 C11 N1 O3 C 4.563 1.065 -0.540 O 3.814 -0.180 -0.475 C 2.480 -0.209 -0.119 C 2.022 -1.538 -0.043 C 0.714 -1.761 0.082 C -0.225 -0.692 0.221 N -1.666 -1.043 0.342 C -2.381 -0.862 -0.989 O -2.191 -1.772 -1.754 C -3.133 0.457 -0.993 C -3.112 1.013 0.443 C -2.431 -0.057 1.252 O -2.440 -0.301 2.453 C 0.217 0.709 0.441 C 1.574 0.967 0.176 H 4.708 1.560 0.555 H 5.551 0.578 -0.883 H 4.139 1.811 -1.375 H 2.757 -2.408 -0.207 H 0.311 -2.833 -0.031 H -1.737 -2.015 0.564 H -4.191 0.350 -1.370 H -2.557 1.040 -1.770 H -4.135 1.277 0.932 H -2.569 2.018 0.466 H -0.486 1.556 0.677 H 2.008 2.024 0.363[\XYZ]

[V2000] ChemNLP 3D 27 26 0 0 0 0 0 0 0 0999 V2000 4.5628 1.0648 -0.5404 C 0 0 0 0 0 2 0 0 0 0 0 0 3.8136 -0.1795 -0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 -0.2093 -0.1189 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0222 -1.5378 -0.0430 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7141 -1.7610 0.0825 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2247 -0.6916 0.2206 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6664 -1.0431 0.3424 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.3806 -0.8623 -0.9885 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1909 -1.7718 -1.7542 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.1330 0.4566 -0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1115 1.0128 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4309 -0.0572 1.2521 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4400 -0.3009 2.4531 O 0 0 0 0 0 1 0 0 0 0 0 0 0.2172 0.7091 0.4409 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5740 0.9673 0.1764 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7077 1.5603 0.5549 H 0 0 0 0 0 15 0 0 0 0 0 0 5.5510 0.5776 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1385 1.8114 -1.3749 H 0 0 0 0 0 15 0 0 0 0 0 0 2.7572 -2.4078 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -2.8329 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 -2.0148 0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1914 0.3504 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 1.0400 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1351 1.2770 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5688 2.0180 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 1.5564 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0075 2.0238 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 2 3 1 0 3 4 1 0 3 15 1 0 4 5 1 0 4 19 1 0 5 6 1 0 5 20 1 0 6 7 1 0 6 14 1 0 7 8 1 0 7 12 1 0 7 21 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 22 1 0 10 23 1 0 11 12 1 0 11 24 1 0 11 25 1 0 12 13 1 0 14 15 1 0 14 26 1 0 15 27 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 27 26 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.562784 1.064841 -0.540394 0 VAL=2 M V30 2 O 3.813632 -0.179531 -0.475080 0 M V30 3 C 2.479764 -0.209312 -0.118905 0 VAL=3 M V30 4 C 2.022235 -1.537784 -0.042995 0 VAL=3 M V30 5 C 0.714085 -1.761021 0.082474 0 VAL=3 M V30 6 C -0.224661 -0.691599 0.220560 0 VAL=3 M V30 7 N -1.666412 -1.043110 0.342366 0 VAL=4 M V30 8 C -2.380560 -0.862315 -0.988531 0 VAL=3 M V30 9 O -2.190932 -1.771789 -1.754188 0 VAL=1 M V30 10 C -3.132998 0.456603 -0.992535 0 M V30 11 C -3.111508 1.012848 0.443271 0 M V30 12 C -2.430935 -0.057178 1.252148 0 VAL=3 M V30 13 O -2.440001 -0.300937 2.453088 0 VAL=1 M V30 14 C 0.217216 0.709105 0.440865 0 VAL=3 M V30 15 C 1.573972 0.967305 0.176450 0 VAL=3 M V30 16 H 4.707750 1.560302 0.554940 0 VAL=-1 M V30 17 H 5.551013 0.577642 -0.882645 0 M V30 18 H 4.138527 1.811382 -1.374918 0 VAL=-1 M V30 19 H 2.757203 -2.407831 -0.206843 0 M V30 20 H 0.311049 -2.832917 -0.030626 0 M V30 21 H -1.737389 -2.014837 0.563591 0 M V30 22 H -4.191358 0.350352 -1.369915 0 M V30 23 H -2.556913 1.039972 -1.769542 0 M V30 24 H -4.135053 1.277029 0.931887 0 M V30 25 H -2.568767 2.018014 0.466354 0 M V30 26 H -0.485705 1.556386 0.676916 0 M V30 27 H 2.007510 2.023829 0.362990 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 2 3 M V30 4 1 3 4 M V30 5 1 3 15 M V30 6 1 4 5 M V30 7 1 4 19 M V30 8 1 5 6 M V30 9 1 5 20 M V30 10 1 6 7 M V30 11 1 6 14 M V30 12 1 7 8 M V30 13 1 7 12 M V30 14 1 7 21 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 10 23 M V30 20 1 11 12 M V30 21 1 11 24 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 14 15 M V30 25 1 14 26 M V30 26 1 15 27 M V30 END BOND M V30 END CTAB M END [\V3000]

c0a7908d9540a923d9914e1891acd3db1be6da19c90244908982e109b6cf09a5

[H]C1NC2C([H])C([H])C([H])C([H])N2C1C(O)NC1C([H])C([H])C([H])C([H])C1Cl

[XYZ] 28 H9 C14 N3 Cl1 O1 O -0.299 1.269 0.663 C -0.164 0.198 0.047 N -1.080 -0.624 -0.470 C -2.414 -0.438 -0.283 C -3.019 0.393 0.686 C -4.393 0.462 0.822 C -5.234 -0.288 0.004 C -4.670 -1.123 -0.957 C -3.297 -1.193 -1.088 Cl -2.643 -2.261 -2.306 C 1.201 -0.326 -0.251 C 1.592 -1.467 -0.927 N 2.937 -1.590 -0.968 C 3.423 -0.534 -0.322 C 4.745 -0.150 -0.059 C 4.980 1.006 0.640 C 3.891 1.794 1.087 C 2.606 1.416 0.828 N 2.374 0.270 0.136 H -2.393 0.986 1.339 H -4.824 1.111 1.579 H -6.313 -0.230 0.111 H -5.305 -1.720 -1.604 H 0.940 -2.197 -1.382 H 5.554 -0.776 -0.416 H 5.993 1.327 0.857 H 4.079 2.707 1.639 H 1.733 1.976 1.142[\XYZ]

[V2000] ChemNLP 3D 28 30 0 0 0 0 0 0 0 0999 V2000 -0.2995 1.2691 0.6632 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.1643 0.1979 0.0474 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0796 -0.6237 -0.4698 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.4138 -0.4384 -0.2834 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0191 0.3933 0.6857 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3930 0.4616 0.8217 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2345 -0.2883 0.0043 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6695 -1.1226 -0.9572 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2975 -1.1935 -1.0881 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6434 -2.2606 -2.3057 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 -0.3264 -0.2509 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5919 -1.4674 -0.9268 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9373 -1.5896 -0.9679 N 0 0 0 0 0 2 0 0 0 0 0 0 3.4234 -0.5344 -0.3224 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7452 -0.1498 -0.0595 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9797 1.0063 0.6404 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8907 1.7939 1.0866 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6057 1.4161 0.8282 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3742 0.2705 0.1358 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 0.9861 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8243 1.1114 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3129 -0.2300 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3049 -1.7197 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 -2.1965 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5542 -0.7761 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9931 1.3272 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0787 2.7072 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 1.9765 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 20 1 0 6 7 1 0 6 21 1 0 7 8 1 0 7 22 1 0 8 9 1 0 8 23 1 0 9 10 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 24 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 25 1 0 16 17 1 0 16 26 1 0 17 18 1 0 17 27 1 0 18 19 1 0 18 28 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 28 30 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.299481 1.269071 0.663239 0 VAL=1 M V30 2 C -0.164290 0.197923 0.047425 0 VAL=3 M V30 3 N -1.079627 -0.623683 -0.469814 0 VAL=2 M V30 4 C -2.413751 -0.438431 -0.283375 0 VAL=3 M V30 5 C -3.019078 0.393295 0.685658 0 VAL=3 M V30 6 C -4.393026 0.461624 0.821702 0 VAL=3 M V30 7 C -5.234475 -0.288327 0.004332 0 VAL=3 M V30 8 C -4.669507 -1.122562 -0.957231 0 VAL=3 M V30 9 C -3.297473 -1.193487 -1.088124 0 VAL=3 M V30 10 Cl -2.643430 -2.260550 -2.305710 0 M V30 11 C 1.201221 -0.326363 -0.250915 0 VAL=3 M V30 12 C 1.591896 -1.467440 -0.926830 0 VAL=3 M V30 13 N 2.937339 -1.589647 -0.967934 0 VAL=2 M V30 14 C 3.423449 -0.534370 -0.322373 0 VAL=3 M V30 15 C 4.745191 -0.149843 -0.059467 0 VAL=3 M V30 16 C 4.979698 1.006342 0.640414 0 VAL=3 M V30 17 C 3.890695 1.793912 1.086560 0 VAL=3 M V30 18 C 2.605680 1.416059 0.828175 0 VAL=3 M V30 19 N 2.374176 0.270492 0.135826 0 M V30 20 H -2.392906 0.986102 1.339108 0 M V30 21 H -4.824275 1.111417 1.578787 0 M V30 22 H -6.312869 -0.229965 0.110687 0 M V30 23 H -5.304863 -1.719706 -1.603792 0 M V30 24 H 0.940240 -2.196544 -1.382192 0 M V30 25 H 5.554225 -0.776135 -0.416256 0 M V30 26 H 5.993081 1.327196 0.857336 0 M V30 27 H 4.078707 2.707157 1.638640 0 M V30 28 H 1.733452 1.976466 1.142094 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 11 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 20 M V30 9 1 6 7 M V30 10 1 6 21 M V30 11 1 7 8 M V30 12 1 7 22 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 11 12 M V30 17 1 11 19 M V30 18 1 12 13 M V30 19 1 12 24 M V30 20 1 13 14 M V30 21 1 14 15 M V30 22 1 14 19 M V30 23 1 15 16 M V30 24 1 15 25 M V30 25 1 16 17 M V30 26 1 16 26 M V30 27 1 17 18 M V30 28 1 17 27 M V30 29 1 18 19 M V30 30 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

49f2e9ca3d9dd17b55f628aff7b7e9d5c49ac2746bfdeacc4f02998aede0e48b

[H]C1NC2C([H])C([H])C([H])C([H])N2C1C(O)NC1C([H])C([H])C([H])C([H])C1Cl

[XYZ] 28 H9 C14 N3 Cl1 O1 O -0.319 1.433 0.026 C -0.238 0.215 0.075 N -1.147 -0.777 -0.126 C -2.486 -0.446 -0.246 C -3.116 0.700 0.299 C -4.533 0.672 0.451 C -5.296 -0.355 -0.067 C -4.723 -1.299 -0.861 C -3.338 -1.290 -0.953 Cl -2.482 -2.394 -2.030 C 1.235 -0.334 0.011 C 1.433 -1.107 -1.094 N 2.754 -1.115 -1.479 C 3.367 -0.345 -0.591 C 4.733 0.091 -0.460 C 5.035 0.856 0.607 C 4.121 1.250 1.632 C 2.834 0.984 1.431 N 2.422 0.250 0.360 H -2.562 1.344 0.945 H -4.958 1.610 0.924 H -6.342 -0.395 0.115 H -5.347 -2.000 -1.404 H 0.743 -1.683 -1.692 H 5.496 -0.128 -1.229 H 6.005 1.256 0.585 H 4.531 1.738 2.510 H 1.966 1.204 2.069[\XYZ]

[V2000] ChemNLP 3D 28 30 0 0 0 0 0 0 0 0999 V2000 -0.3191 1.4334 0.0256 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.2382 0.2148 0.0754 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1472 -0.7769 -0.1263 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.4857 -0.4459 -0.2459 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1157 0.6995 0.2987 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5330 0.6723 0.4505 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2963 -0.3547 -0.0673 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7228 -1.2993 -0.8611 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3379 -1.2895 -0.9535 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4820 -2.3943 -2.0300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 -0.3338 0.0113 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4328 -1.1069 -1.0944 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7536 -1.1146 -1.4791 N 0 0 0 0 0 2 0 0 0 0 0 0 3.3668 -0.3452 -0.5908 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7329 0.0910 -0.4599 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0353 0.8564 0.6066 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1212 1.2500 1.6318 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8339 0.9840 1.4313 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4216 0.2501 0.3599 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5621 1.3443 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9576 1.6103 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3417 -0.3947 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3466 -1.9995 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 -1.6832 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4964 -0.1276 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0047 1.2563 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5311 1.7376 2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 1.2044 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 20 1 0 6 7 1 0 6 21 1 0 7 8 1 0 7 22 1 0 8 9 1 0 8 23 1 0 9 10 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 24 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 25 1 0 16 17 1 0 16 26 1 0 17 18 1 0 17 27 1 0 18 19 1 0 18 28 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 28 30 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.319057 1.433390 0.025614 0 VAL=1 M V30 2 C -0.238204 0.214811 0.075384 0 VAL=3 M V30 3 N -1.147220 -0.776905 -0.126265 0 VAL=2 M V30 4 C -2.485736 -0.445852 -0.245928 0 VAL=3 M V30 5 C -3.115712 0.699508 0.298722 0 VAL=3 M V30 6 C -4.533048 0.672309 0.450518 0 VAL=3 M V30 7 C -5.296292 -0.354655 -0.067342 0 VAL=3 M V30 8 C -4.722847 -1.299281 -0.861095 0 VAL=3 M V30 9 C -3.337877 -1.289535 -0.953492 0 VAL=3 M V30 10 Cl -2.482032 -2.394316 -2.029976 0 M V30 11 C 1.234891 -0.333755 0.011328 0 VAL=3 M V30 12 C 1.432766 -1.106925 -1.094426 0 VAL=3 M V30 13 N 2.753621 -1.114641 -1.479076 0 VAL=2 M V30 14 C 3.366787 -0.345204 -0.590797 0 VAL=3 M V30 15 C 4.732862 0.090998 -0.459873 0 VAL=3 M V30 16 C 5.035272 0.856402 0.606644 0 VAL=3 M V30 17 C 4.121212 1.249981 1.631763 0 VAL=3 M V30 18 C 2.833902 0.984004 1.431255 0 VAL=3 M V30 19 N 2.421551 0.250084 0.359917 0 M V30 20 H -2.562145 1.344312 0.945130 0 M V30 21 H -4.957644 1.610321 0.923502 0 M V30 22 H -6.341736 -0.394713 0.114973 0 M V30 23 H -5.346624 -1.999513 -1.403824 0 M V30 24 H 0.743429 -1.683226 -1.691760 0 M V30 25 H 5.496402 -0.127556 -1.229432 0 M V30 26 H 6.004674 1.256305 0.584932 0 M V30 27 H 4.531139 1.737579 2.509728 0 M V30 28 H 1.965788 1.204407 2.068727 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 11 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 20 M V30 9 1 6 7 M V30 10 1 6 21 M V30 11 1 7 8 M V30 12 1 7 22 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 11 12 M V30 17 1 11 19 M V30 18 1 12 13 M V30 19 1 12 24 M V30 20 1 13 14 M V30 21 1 14 15 M V30 22 1 14 19 M V30 23 1 15 16 M V30 24 1 15 25 M V30 25 1 16 17 M V30 26 1 16 26 M V30 27 1 17 18 M V30 28 1 17 27 M V30 29 1 18 19 M V30 30 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

cea505e0fa1a432e09ec7004fe8f63d539275619fe4aa6d9602be658f8ad5161

[H]C1NC2C([H])C([H])C([H])C([H])N2C1C(O)NC1C([H])C([H])C([H])C([H])C1Cl

[XYZ] 28 H9 C14 N3 Cl1 O1 O -0.171 -0.211 1.720 C -0.136 -0.359 0.479 N -1.090 -0.673 -0.450 C -2.392 -0.344 -0.338 C -2.822 0.778 0.335 C -4.218 0.985 0.431 C -5.135 0.177 -0.266 C -4.631 -0.833 -1.118 C -3.313 -1.193 -1.010 Cl -2.646 -2.424 -2.096 C 1.230 -0.487 -0.197 C 1.682 -1.515 -1.000 N 3.063 -1.430 -1.203 C 3.427 -0.360 -0.477 C 4.697 0.278 -0.382 C 4.683 1.399 0.404 C 3.539 1.949 0.995 C 2.371 1.374 0.815 N 2.370 0.201 0.143 H -2.045 1.471 0.662 H -4.501 1.924 0.833 H -6.198 0.544 -0.476 H -5.237 -1.322 -1.802 H 0.970 -2.252 -1.372 H 5.628 0.005 -0.963 H 5.559 2.039 0.699 H 3.525 2.806 1.633 H 1.439 1.628 1.306[\XYZ]

[V2000] ChemNLP 3D 28 30 0 0 0 0 0 0 0 0999 V2000 -0.1706 -0.2105 1.7195 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.1361 -0.3594 0.4788 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0898 -0.6734 -0.4502 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.3924 -0.3437 -0.3377 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8223 0.7775 0.3354 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2176 0.9847 0.4306 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1348 0.1773 -0.2660 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6314 -0.8330 -1.1176 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3130 -1.1930 -1.0098 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6462 -2.4238 -2.0957 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2296 -0.4874 -0.1974 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6820 -1.5147 -0.9998 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0629 -1.4302 -1.2030 N 0 0 0 0 0 2 0 0 0 0 0 0 3.4266 -0.3598 -0.4770 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6965 0.2776 -0.3818 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6831 1.3989 0.4043 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5390 1.9486 0.9952 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3707 1.3739 0.8147 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3704 0.2009 0.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0448 1.4714 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5009 1.9235 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1985 0.5442 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2369 -1.3220 -1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9702 -2.2519 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 0.0052 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5586 2.0387 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5246 2.8057 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4386 1.6282 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 20 1 0 6 7 1 0 6 21 1 0 7 8 1 0 7 22 1 0 8 9 1 0 8 23 1 0 9 10 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 24 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 25 1 0 16 17 1 0 16 26 1 0 17 18 1 0 17 27 1 0 18 19 1 0 18 28 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 28 30 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.170554 -0.210540 1.719503 0 VAL=1 M V30 2 C -0.136095 -0.359355 0.478810 0 VAL=3 M V30 3 N -1.089800 -0.673383 -0.450220 0 VAL=2 M V30 4 C -2.392442 -0.343734 -0.337652 0 VAL=3 M V30 5 C -2.822291 0.777511 0.335386 0 VAL=3 M V30 6 C -4.217603 0.984702 0.430605 0 VAL=3 M V30 7 C -5.134756 0.177283 -0.265971 0 VAL=3 M V30 8 C -4.631372 -0.832998 -1.117598 0 VAL=3 M V30 9 C -3.312959 -1.193047 -1.009777 0 VAL=3 M V30 10 Cl -2.646188 -2.423804 -2.095721 0 M V30 11 C 1.229599 -0.487399 -0.197355 0 VAL=3 M V30 12 C 1.681992 -1.514668 -0.999828 0 VAL=3 M V30 13 N 3.062867 -1.430229 -1.202984 0 VAL=2 M V30 14 C 3.426586 -0.359768 -0.476954 0 VAL=3 M V30 15 C 4.696505 0.277632 -0.381832 0 VAL=3 M V30 16 C 4.683053 1.398870 0.404333 0 VAL=3 M V30 17 C 3.538997 1.948615 0.995237 0 VAL=3 M V30 18 C 2.370666 1.373916 0.814694 0 VAL=3 M V30 19 N 2.370422 0.200877 0.143031 0 M V30 20 H -2.044822 1.471432 0.662132 0 M V30 21 H -4.500911 1.923546 0.832922 0 M V30 22 H -6.198494 0.544179 -0.475733 0 M V30 23 H -5.236943 -1.322032 -1.801727 0 M V30 24 H 0.970169 -2.251902 -1.371868 0 M V30 25 H 5.627545 0.005151 -0.963139 0 M V30 26 H 5.558570 2.038660 0.699111 0 M V30 27 H 3.524599 2.805665 1.633374 0 M V30 28 H 1.438581 1.628197 1.306455 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 11 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 20 M V30 9 1 6 7 M V30 10 1 6 21 M V30 11 1 7 8 M V30 12 1 7 22 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 11 12 M V30 17 1 11 19 M V30 18 1 12 13 M V30 19 1 12 24 M V30 20 1 13 14 M V30 21 1 14 15 M V30 22 1 14 19 M V30 23 1 15 16 M V30 24 1 15 25 M V30 25 1 16 17 M V30 26 1 16 26 M V30 27 1 17 18 M V30 28 1 17 27 M V30 29 1 18 19 M V30 30 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

c23b4837c91e9255399290fabd69f8c4dfdfee43b5b8c6d7c3f5feb3dd0cffec

[H]C1NC2C([H])C([H])C([H])C([H])N2C1C(O)NC1C([H])C([H])C([H])C([H])C1Cl

[XYZ] 28 H9 C14 N3 Cl1 O1 O -0.388 1.558 0.146 C -0.169 0.353 -0.036 N -1.156 -0.565 -0.291 C -2.465 -0.339 -0.310 C -3.185 0.487 0.715 C -4.506 0.452 0.819 C -5.277 -0.607 0.141 C -4.689 -1.305 -0.877 C -3.275 -1.166 -1.054 Cl -2.474 -2.187 -2.257 C 1.210 -0.360 -0.198 C 1.521 -1.517 -0.920 N 2.916 -1.503 -1.180 C 3.411 -0.496 -0.481 C 4.724 -0.254 -0.093 C 5.002 0.787 0.726 C 4.001 1.675 1.186 C 2.679 1.389 1.059 N 2.377 0.270 0.180 H -2.458 1.238 1.237 H -5.088 1.043 1.558 H -6.360 -0.567 0.332 H -5.114 -2.135 -1.525 H 0.777 -2.223 -1.305 H 5.604 -0.931 -0.290 H 6.049 0.982 0.995 H 4.237 2.460 1.881 H 1.756 1.859 1.379[\XYZ]

[V2000] ChemNLP 3D 28 30 0 0 0 0 0 0 0 0999 V2000 -0.3877 1.5583 0.1464 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.1689 0.3531 -0.0362 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1565 -0.5646 -0.2910 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.4646 -0.3393 -0.3095 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1849 0.4866 0.7151 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5060 0.4517 0.8187 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2768 -0.6066 0.1406 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6895 -1.3053 -0.8766 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2749 -1.1662 -1.0544 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4744 -2.1868 -2.2575 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.3598 -0.1979 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5207 -1.5170 -0.9205 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9158 -1.5030 -1.1803 N 0 0 0 0 0 2 0 0 0 0 0 0 3.4105 -0.4957 -0.4813 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7244 -0.2540 -0.0935 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0016 0.7869 0.7261 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0010 1.6746 1.1865 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6789 1.3888 1.0587 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3773 0.2703 0.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4575 1.2382 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0884 1.0429 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3605 -0.5669 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1138 -2.1353 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7768 -2.2227 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6040 -0.9309 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0489 0.9822 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2369 2.4600 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7559 1.8593 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 20 1 0 6 7 1 0 6 21 1 0 7 8 1 0 7 22 1 0 8 9 1 0 8 23 1 0 9 10 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 24 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 25 1 0 16 17 1 0 16 26 1 0 17 18 1 0 17 27 1 0 18 19 1 0 18 28 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 28 30 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.387727 1.558343 0.146365 0 VAL=1 M V30 2 C -0.168857 0.353137 -0.036182 0 VAL=3 M V30 3 N -1.156477 -0.564567 -0.291021 0 VAL=2 M V30 4 C -2.464621 -0.339271 -0.309546 0 VAL=3 M V30 5 C -3.184866 0.486624 0.715149 0 VAL=3 M V30 6 C -4.506044 0.451709 0.818685 0 VAL=3 M V30 7 C -5.276778 -0.606554 0.140641 0 VAL=3 M V30 8 C -4.689481 -1.305313 -0.876576 0 VAL=3 M V30 9 C -3.274853 -1.166213 -1.054380 0 VAL=3 M V30 10 Cl -2.474358 -2.186790 -2.257499 0 M V30 11 C 1.209550 -0.359767 -0.197868 0 VAL=3 M V30 12 C 1.520654 -1.516981 -0.920471 0 VAL=3 M V30 13 N 2.915761 -1.503024 -1.180341 0 VAL=2 M V30 14 C 3.410531 -0.495720 -0.481258 0 VAL=3 M V30 15 C 4.724356 -0.253988 -0.093472 0 VAL=3 M V30 16 C 5.001609 0.786904 0.726118 0 VAL=3 M V30 17 C 4.001042 1.674616 1.186488 0 VAL=3 M V30 18 C 2.678897 1.388756 1.058718 0 VAL=3 M V30 19 N 2.377274 0.270325 0.180001 0 M V30 20 H -2.457529 1.238213 1.237254 0 M V30 21 H -5.088369 1.042941 1.558161 0 M V30 22 H -6.360478 -0.566892 0.331962 0 M V30 23 H -5.113844 -2.135273 -1.525195 0 M V30 24 H 0.776824 -2.222659 -1.304793 0 M V30 25 H 5.603977 -0.930920 -0.290190 0 M V30 26 H 6.048869 0.982170 0.995325 0 M V30 27 H 4.236887 2.460033 1.881247 0 M V30 28 H 1.755923 1.859319 1.379334 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 11 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 20 M V30 9 1 6 7 M V30 10 1 6 21 M V30 11 1 7 8 M V30 12 1 7 22 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 11 12 M V30 17 1 11 19 M V30 18 1 12 13 M V30 19 1 12 24 M V30 20 1 13 14 M V30 21 1 14 15 M V30 22 1 14 19 M V30 23 1 15 16 M V30 24 1 15 25 M V30 25 1 16 17 M V30 26 1 16 26 M V30 27 1 17 18 M V30 28 1 17 27 M V30 29 1 18 19 M V30 30 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

c67eb5ae624f8af08e5114e7ccc129563a55d4e770d635c7af492620ca3ad2ad

[H]C1NC2C([H])C([H])C([H])C([H])N2C1C(O)NC1C([H])C([H])C([H])C([H])C1Cl

[XYZ] 28 H9 C14 N3 Cl1 O1 O -0.344 1.052 0.813 C -0.120 0.011 0.219 N -1.028 -0.800 -0.363 C -2.381 -0.530 -0.314 C -2.956 0.365 0.643 C -4.341 0.457 0.792 C -5.235 -0.129 -0.122 C -4.718 -0.939 -1.076 C -3.330 -1.141 -1.125 Cl -2.777 -2.268 -2.365 C 1.239 -0.409 -0.071 C 1.639 -1.552 -0.750 N 2.961 -1.569 -0.915 C 3.474 -0.445 -0.360 C 4.816 -0.037 -0.150 C 4.975 1.162 0.504 C 3.876 1.901 0.952 C 2.611 1.421 0.849 N 2.420 0.287 0.188 H -2.415 0.996 1.313 H -4.783 1.138 1.528 H -6.265 0.028 0.103 H -5.360 -1.390 -1.857 H 0.885 -2.371 -0.981 H 5.678 -0.564 -0.614 H 5.987 1.542 0.578 H 4.037 2.919 1.392 H 1.812 1.943 1.336[\XYZ]

[V2000] ChemNLP 3D 28 30 0 0 0 0 0 0 0 0999 V2000 -0.3437 1.0522 0.8128 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.1199 0.0112 0.2193 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0278 -0.7995 -0.3631 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.3807 -0.5300 -0.3138 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9559 0.3645 0.6434 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3410 0.4567 0.7918 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2353 -0.1294 -0.1218 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7184 -0.9393 -1.0760 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3300 -1.1412 -1.1246 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7769 -2.2681 -2.3646 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2391 -0.4089 -0.0711 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6391 -1.5518 -0.7495 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9606 -1.5690 -0.9150 N 0 0 0 0 0 2 0 0 0 0 0 0 3.4745 -0.4455 -0.3600 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8159 -0.0366 -0.1501 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9749 1.1622 0.5045 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8761 1.9005 0.9519 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6107 1.4207 0.8494 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4196 0.2865 0.1875 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4145 0.9956 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7828 1.1383 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2651 0.0281 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3604 -1.3902 -1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8848 -2.3710 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6781 -0.5637 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 1.5419 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 2.9190 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 1.9428 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 20 1 0 6 7 1 0 6 21 1 0 7 8 1 0 7 22 1 0 8 9 1 0 8 23 1 0 9 10 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 24 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 25 1 0 16 17 1 0 16 26 1 0 17 18 1 0 17 27 1 0 18 19 1 0 18 28 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 28 30 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.343696 1.052209 0.812780 0 VAL=1 M V30 2 C -0.119949 0.011237 0.219308 0 VAL=3 M V30 3 N -1.027831 -0.799507 -0.363091 0 VAL=2 M V30 4 C -2.380702 -0.529988 -0.313847 0 VAL=3 M V30 5 C -2.955888 0.364534 0.643358 0 VAL=3 M V30 6 C -4.340959 0.456668 0.791843 0 VAL=3 M V30 7 C -5.235290 -0.129392 -0.121826 0 VAL=3 M V30 8 C -4.718404 -0.939281 -1.076015 0 VAL=3 M V30 9 C -3.330038 -1.141161 -1.124567 0 VAL=3 M V30 10 Cl -2.776891 -2.268099 -2.364620 0 M V30 11 C 1.239147 -0.408937 -0.071065 0 VAL=3 M V30 12 C 1.639137 -1.551781 -0.749511 0 VAL=3 M V30 13 N 2.960571 -1.568952 -0.914995 0 VAL=2 M V30 14 C 3.474483 -0.445469 -0.360004 0 VAL=3 M V30 15 C 4.815874 -0.036641 -0.150078 0 VAL=3 M V30 16 C 4.974910 1.162162 0.504480 0 VAL=3 M V30 17 C 3.876100 1.900502 0.951950 0 VAL=3 M V30 18 C 2.610734 1.420738 0.849362 0 VAL=3 M V30 19 N 2.419612 0.286520 0.187537 0 M V30 20 H -2.414545 0.995635 1.313057 0 M V30 21 H -4.782820 1.138325 1.528033 0 M V30 22 H -6.265078 0.028100 0.102919 0 M V30 23 H -5.360378 -1.390246 -1.857196 0 M V30 24 H 0.884754 -2.370970 -0.981076 0 M V30 25 H 5.678114 -0.563725 -0.613956 0 M V30 26 H 5.987488 1.541903 0.577689 0 M V30 27 H 4.037496 2.919019 1.391691 0 M V30 28 H 1.812281 1.942785 1.335546 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 11 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 20 M V30 9 1 6 7 M V30 10 1 6 21 M V30 11 1 7 8 M V30 12 1 7 22 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 11 12 M V30 17 1 11 19 M V30 18 1 12 13 M V30 19 1 12 24 M V30 20 1 13 14 M V30 21 1 14 15 M V30 22 1 14 19 M V30 23 1 15 16 M V30 24 1 15 25 M V30 25 1 16 17 M V30 26 1 16 26 M V30 27 1 17 18 M V30 28 1 17 27 M V30 29 1 18 19 M V30 30 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

4c64cb3e7e0691da892427d3396d5bda7c9e5b4673fd0c829e71d8fa3d2433a8

[H]C1NC2C([H])C([H])C([H])C([H])N2C1C(O)NC1C([H])C([H])C([H])C([H])C1Cl

[XYZ] 28 H9 C14 N3 Cl1 O1 O -0.281 1.481 0.637 C -0.218 0.417 0.010 N -1.098 -0.447 -0.463 C -2.447 -0.363 -0.255 C -3.121 0.721 0.484 C -4.533 0.656 0.582 C -5.297 -0.421 0.018 C -4.615 -1.398 -0.810 C -3.249 -1.318 -0.968 Cl -2.477 -2.469 -2.101 C 1.157 -0.115 -0.410 C 1.499 -1.184 -1.252 N 2.828 -1.359 -1.379 C 3.379 -0.500 -0.506 C 4.705 -0.242 -0.147 C 5.025 0.771 0.782 C 3.986 1.408 1.480 C 2.660 1.208 1.144 N 2.360 0.294 0.086 H -2.603 1.584 0.978 H -5.052 1.482 1.093 H -6.381 -0.500 0.196 H -5.174 -2.295 -1.296 H 0.843 -1.895 -1.754 H 5.453 -0.799 -0.692 H 6.025 0.956 1.110 H 4.148 2.147 2.380 H 1.812 1.738 1.659[\XYZ]

[V2000] ChemNLP 3D 28 30 0 0 0 0 0 0 0 0999 V2000 -0.2808 1.4813 0.6369 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.2176 0.4173 0.0096 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0984 -0.4466 -0.4629 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.4474 -0.3629 -0.2553 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1213 0.7210 0.4844 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5334 0.6559 0.5819 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2973 -0.4214 0.0183 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6152 -1.3977 -0.8096 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2494 -1.3177 -0.9681 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4769 -2.4689 -2.1008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -0.1148 -0.4099 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4987 -1.1838 -1.2524 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8278 -1.3592 -1.3793 N 0 0 0 0 0 2 0 0 0 0 0 0 3.3795 -0.4995 -0.5056 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7046 -0.2424 -0.1471 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0253 0.7713 0.7819 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9863 1.4084 1.4802 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6598 1.2083 1.1437 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3596 0.2944 0.0856 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 1.5836 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0523 1.4824 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3811 -0.4996 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1735 -2.2946 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -1.8951 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4529 -0.7990 -0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0248 0.9563 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1481 2.1468 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 1.7377 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 20 1 0 6 7 1 0 6 21 1 0 7 8 1 0 7 22 1 0 8 9 1 0 8 23 1 0 9 10 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 24 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 25 1 0 16 17 1 0 16 26 1 0 17 18 1 0 17 27 1 0 18 19 1 0 18 28 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 28 30 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.280781 1.481297 0.636923 0 VAL=1 M V30 2 C -0.217646 0.417276 0.009618 0 VAL=3 M V30 3 N -1.098379 -0.446594 -0.462890 0 VAL=2 M V30 4 C -2.447410 -0.362930 -0.255302 0 VAL=3 M V30 5 C -3.121256 0.720955 0.484419 0 VAL=3 M V30 6 C -4.533374 0.655868 0.581940 0 VAL=3 M V30 7 C -5.297268 -0.421394 0.018318 0 VAL=3 M V30 8 C -4.615224 -1.397703 -0.809603 0 VAL=3 M V30 9 C -3.249392 -1.317737 -0.968059 0 VAL=3 M V30 10 Cl -2.476888 -2.468908 -2.100805 0 M V30 11 C 1.156677 -0.114760 -0.409885 0 VAL=3 M V30 12 C 1.498716 -1.183808 -1.252372 0 VAL=3 M V30 13 N 2.827819 -1.359164 -1.379319 0 VAL=2 M V30 14 C 3.379500 -0.499504 -0.505563 0 VAL=3 M V30 15 C 4.704588 -0.242442 -0.147148 0 VAL=3 M V30 16 C 5.025256 0.771319 0.781878 0 VAL=3 M V30 17 C 3.986335 1.408442 1.480246 0 VAL=3 M V30 18 C 2.659838 1.208301 1.143654 0 VAL=3 M V30 19 N 2.359617 0.294393 0.085556 0 M V30 20 H -2.602796 1.583642 0.977586 0 M V30 21 H -5.052263 1.482384 1.093306 0 M V30 22 H -6.381057 -0.499595 0.195886 0 M V30 23 H -5.173538 -2.294581 -1.295683 0 M V30 24 H 0.843167 -1.895119 -1.753745 0 M V30 25 H 5.452907 -0.799041 -0.692499 0 M V30 26 H 6.024820 0.956263 1.109710 0 M V30 27 H 4.148088 2.146786 2.379924 0 M V30 28 H 1.811656 1.737719 1.659015 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 11 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 20 M V30 9 1 6 7 M V30 10 1 6 21 M V30 11 1 7 8 M V30 12 1 7 22 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 11 12 M V30 17 1 11 19 M V30 18 1 12 13 M V30 19 1 12 24 M V30 20 1 13 14 M V30 21 1 14 15 M V30 22 1 14 19 M V30 23 1 15 16 M V30 24 1 15 25 M V30 25 1 16 17 M V30 26 1 16 26 M V30 27 1 17 18 M V30 28 1 17 27 M V30 29 1 18 19 M V30 30 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

a39213a800f56359ce912af5df0fab7e48c8d5fd34001452347adfd2752e8bf7

[H]C1NC2C([H])C([H])C([H])C([H])N2C1C(O)NC1C([H])C([H])C([H])C([H])C1Cl

[XYZ] 28 H9 C14 N3 Cl1 O1 O -0.351 1.474 0.299 C -0.158 0.337 -0.167 N -1.087 -0.534 -0.596 C -2.375 -0.428 -0.302 C -2.979 0.270 0.787 C -4.341 0.169 1.174 C -5.216 -0.591 0.353 C -4.674 -1.201 -0.802 C -3.313 -1.122 -1.134 Cl -2.707 -2.028 -2.514 C 1.237 -0.274 -0.430 C 1.659 -1.592 -0.765 N 3.011 -1.816 -0.620 C 3.455 -0.676 -0.091 C 4.734 -0.329 0.276 C 4.967 0.904 0.839 C 3.831 1.918 0.899 C 2.571 1.614 0.452 N 2.397 0.304 0.033 H -2.321 0.906 1.417 H -4.775 0.634 2.064 H -6.305 -0.684 0.471 H -5.279 -1.648 -1.574 H 0.959 -2.416 -1.040 H 5.541 -1.126 0.181 H 5.961 1.135 1.242 H 4.040 3.004 1.206 H 1.669 2.295 0.466[\XYZ]

[V2000] ChemNLP 3D 28 30 0 0 0 0 0 0 0 0999 V2000 -0.3512 1.4741 0.2985 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.1581 0.3368 -0.1671 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0875 -0.5343 -0.5956 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.3751 -0.4284 -0.3023 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9789 0.2699 0.7872 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3408 0.1692 1.1742 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2160 -0.5911 0.3530 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.6741 -1.2008 -0.8024 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3131 -1.1217 -1.1338 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7074 -2.0279 -2.5140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -0.2739 -0.4296 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6594 -1.5921 -0.7648 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0106 -1.8157 -0.6198 N 0 0 0 0 0 2 0 0 0 0 0 0 3.4550 -0.6757 -0.0914 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7343 -0.3288 0.2762 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9672 0.9041 0.8394 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8306 1.9181 0.8991 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5712 1.6139 0.4519 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3971 0.3044 0.0328 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 0.9064 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7755 0.6337 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3049 -0.6837 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2789 -1.6478 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9594 -2.4164 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5412 -1.1257 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9614 1.1349 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0400 3.0038 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6689 2.2953 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 20 1 0 6 7 1 0 6 21 1 0 7 8 1 0 7 22 1 0 8 9 1 0 8 23 1 0 9 10 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 24 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 25 1 0 16 17 1 0 16 26 1 0 17 18 1 0 17 27 1 0 18 19 1 0 18 28 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 28 30 0 0 0 M V30 BEGIN ATOM M V30 1 O -0.351236 1.474100 0.298528 0 VAL=1 M V30 2 C -0.158056 0.336781 -0.167135 0 VAL=3 M V30 3 N -1.087452 -0.534320 -0.595609 0 VAL=2 M V30 4 C -2.375051 -0.428421 -0.302291 0 VAL=3 M V30 5 C -2.978881 0.269871 0.787219 0 VAL=3 M V30 6 C -4.340816 0.169157 1.174177 0 VAL=3 M V30 7 C -5.216034 -0.591100 0.353001 0 VAL=3 M V30 8 C -4.674105 -1.200847 -0.802361 0 VAL=3 M V30 9 C -3.313073 -1.121700 -1.133784 0 VAL=3 M V30 10 Cl -2.707403 -2.027939 -2.514039 0 M V30 11 C 1.237018 -0.273935 -0.429584 0 VAL=3 M V30 12 C 1.659438 -1.592050 -0.764845 0 VAL=3 M V30 13 N 3.010580 -1.815661 -0.619843 0 VAL=2 M V30 14 C 3.455011 -0.675696 -0.091372 0 VAL=3 M V30 15 C 4.734325 -0.328797 0.276164 0 VAL=3 M V30 16 C 4.967234 0.904138 0.839396 0 VAL=3 M V30 17 C 3.830642 1.918137 0.899125 0 VAL=3 M V30 18 C 2.571167 1.613930 0.451883 0 VAL=3 M V30 19 N 2.397095 0.304431 0.032835 0 M V30 20 H -2.321025 0.906404 1.417454 0 M V30 21 H -4.775479 0.633663 2.063911 0 M V30 22 H -6.304856 -0.683745 0.470648 0 M V30 23 H -5.278889 -1.647776 -1.574294 0 M V30 24 H 0.959415 -2.416392 -1.040039 0 M V30 25 H 5.541166 -1.125734 0.180614 0 M V30 26 H 5.961434 1.134944 1.241924 0 M V30 27 H 4.040037 3.003772 1.205804 0 M V30 28 H 1.668930 2.295321 0.466199 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 11 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 20 M V30 9 1 6 7 M V30 10 1 6 21 M V30 11 1 7 8 M V30 12 1 7 22 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 11 12 M V30 17 1 11 19 M V30 18 1 12 13 M V30 19 1 12 24 M V30 20 1 13 14 M V30 21 1 14 15 M V30 22 1 14 19 M V30 23 1 15 16 M V30 24 1 15 25 M V30 25 1 16 17 M V30 26 1 16 26 M V30 27 1 17 18 M V30 28 1 17 27 M V30 29 1 18 19 M V30 30 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

25ec755e77fde92a6bfe6aee48b792d24b70092cd0ca07dc40afedccec1f54cc

[H]C1NC2C([H])C([H])C([H])C([H])N2C1C(O)NC1C([H])C([H])C([H])C([H])C1Cl

[XYZ] 28 H9 C14 N3 Cl1 O1 O 0.598 2.324 -1.127 C -0.015 1.273 -0.897 N -1.311 1.087 -1.092 C -2.084 0.176 -0.478 C -1.958 -0.139 0.899 C -2.848 -0.984 1.532 C -3.911 -1.553 0.834 C -4.069 -1.252 -0.518 C -3.183 -0.407 -1.152 Cl -3.420 -0.064 -2.845 C 0.786 0.053 -0.492 C 0.558 -1.305 -0.614 N 1.609 -2.034 -0.174 C 2.523 -1.158 0.228 C 3.798 -1.353 0.778 C 4.557 -0.261 1.111 C 4.047 1.043 0.894 C 2.806 1.226 0.360 N 2.051 0.144 0.035 H -1.143 0.309 1.458 H -2.721 -1.205 2.588 H -4.611 -2.216 1.331 H -4.893 -1.684 -1.078 H -0.322 -1.789 -1.006 H 4.154 -2.365 0.928 H 5.547 -0.382 1.537 H 4.650 1.905 1.153 H 2.371 2.198 0.163[\XYZ]

[V2000] ChemNLP 3D 28 30 0 0 0 0 0 0 0 0999 V2000 0.5984 2.3238 -1.1271 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.0146 1.2734 -0.8966 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3114 1.0873 -1.0917 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.0836 0.1760 -0.4784 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9577 -0.1392 0.8989 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8480 -0.9842 1.5320 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9107 -1.5532 0.8341 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0694 -1.2524 -0.5181 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1833 -0.4073 -1.1520 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4199 -0.0645 -2.8449 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7863 0.0529 -0.4921 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5581 -1.3053 -0.6136 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6093 -2.0338 -0.1740 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5231 -1.1583 0.2278 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7978 -1.3531 0.7779 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5567 -0.2608 1.1105 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0472 1.0425 0.8940 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8056 1.2261 0.3602 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0514 0.1438 0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1434 0.3091 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -1.2047 2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6106 -2.2164 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8934 -1.6839 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3220 -1.7893 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1544 -2.3652 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5467 -0.3817 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.9049 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3707 2.1981 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 20 1 0 6 7 1 0 6 21 1 0 7 8 1 0 7 22 1 0 8 9 1 0 8 23 1 0 9 10 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 24 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 25 1 0 16 17 1 0 16 26 1 0 17 18 1 0 17 27 1 0 18 19 1 0 18 28 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 28 30 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.598355 2.323830 -1.127099 0 VAL=1 M V30 2 C -0.014633 1.273442 -0.896555 0 VAL=3 M V30 3 N -1.311423 1.087328 -1.091718 0 VAL=2 M V30 4 C -2.083639 0.176009 -0.478447 0 VAL=3 M V30 5 C -1.957727 -0.139207 0.898908 0 VAL=3 M V30 6 C -2.848004 -0.984194 1.532008 0 VAL=3 M V30 7 C -3.910725 -1.553158 0.834064 0 VAL=3 M V30 8 C -4.069409 -1.252447 -0.518148 0 VAL=3 M V30 9 C -3.183304 -0.407292 -1.151954 0 VAL=3 M V30 10 Cl -3.419905 -0.064464 -2.844930 0 M V30 11 C 0.786297 0.052942 -0.492121 0 VAL=3 M V30 12 C 0.558127 -1.305251 -0.613627 0 VAL=3 M V30 13 N 1.609333 -2.033849 -0.173976 0 VAL=2 M V30 14 C 2.523104 -1.158309 0.227818 0 VAL=3 M V30 15 C 3.797802 -1.353092 0.777893 0 VAL=3 M V30 16 C 4.556674 -0.260761 1.110510 0 VAL=3 M V30 17 C 4.047207 1.042526 0.893955 0 VAL=3 M V30 18 C 2.805637 1.226135 0.360227 0 VAL=3 M V30 19 N 2.051441 0.143823 0.034750 0 M V30 20 H -1.143356 0.309076 1.458063 0 M V30 21 H -2.720985 -1.204692 2.588461 0 M V30 22 H -4.610642 -2.216433 1.330783 0 M V30 23 H -4.893416 -1.683915 -1.077686 0 M V30 24 H -0.322003 -1.789257 -1.005913 0 M V30 25 H 4.154446 -2.365194 0.927515 0 M V30 26 H 5.546719 -0.381671 1.537197 0 M V30 27 H 4.650141 1.904927 1.152501 0 M V30 28 H 2.370738 2.198079 0.163139 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 11 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 20 M V30 9 1 6 7 M V30 10 1 6 21 M V30 11 1 7 8 M V30 12 1 7 22 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 11 12 M V30 17 1 11 19 M V30 18 1 12 13 M V30 19 1 12 24 M V30 20 1 13 14 M V30 21 1 14 15 M V30 22 1 14 19 M V30 23 1 15 16 M V30 24 1 15 25 M V30 25 1 16 17 M V30 26 1 16 26 M V30 27 1 17 18 M V30 28 1 17 27 M V30 29 1 18 19 M V30 30 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

b7bf3fcec3f21c0a978317ead1134e4a2f3d5510ecd5676e600851a11a9f4c6c

[H]C1NC2C([H])C([H])C([H])C([H])N2C1C(O)NC1C([H])C([H])C([H])C([H])C1Cl

[XYZ] 28 H9 C14 N3 Cl1 O1 O 0.504 2.282 -1.188 C 0.047 1.153 -1.113 N -1.273 0.871 -1.236 C -2.051 0.067 -0.519 C -1.820 -0.463 0.819 C -2.822 -1.077 1.590 C -4.065 -1.316 1.011 C -4.245 -0.985 -0.355 C -3.265 -0.336 -1.047 Cl -3.546 -0.049 -2.783 C 0.941 -0.005 -0.704 C 0.842 -1.351 -1.006 N 1.919 -1.991 -0.581 C 2.618 -1.043 0.185 C 3.703 -1.357 0.959 C 4.337 -0.243 1.575 C 3.982 1.086 1.102 C 2.907 1.304 0.360 N 2.041 0.202 0.143 H -0.783 -0.390 1.260 H -2.559 -1.250 2.669 H -4.946 -1.536 1.672 H -5.260 -1.167 -0.752 H 0.032 -1.636 -1.671 H 4.161 -2.346 1.019 H 5.302 -0.339 2.178 H 4.604 1.955 1.259 H 2.537 2.295 -0.051[\XYZ]

[V2000] ChemNLP 3D 28 30 0 0 0 0 0 0 0 0999 V2000 0.5036 2.2815 -1.1880 O 0 0 0 0 0 1 0 0 0 0 0 0 0.0471 1.1528 -1.1126 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2731 0.8708 -1.2363 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.0508 0.0670 -0.5191 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8197 -0.4631 0.8190 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8221 -1.0766 1.5902 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0650 -1.3158 1.0109 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2452 -0.9850 -0.3547 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2649 -0.3361 -1.0471 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5463 -0.0494 -2.7834 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 -0.0053 -0.7035 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8421 -1.3511 -1.0063 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9187 -1.9914 -0.5809 N 0 0 0 0 0 2 0 0 0 0 0 0 2.6183 -1.0426 0.1846 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7030 -1.3565 0.9595 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3366 -0.2426 1.5748 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9816 1.0861 1.1022 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9074 1.3045 0.3600 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0406 0.2023 0.1434 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -0.3896 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 -1.2503 2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9458 -1.5357 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2599 -1.1666 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 -1.6357 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1613 -2.3455 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3025 -0.3385 2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 1.9554 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 2.2954 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 20 1 0 6 7 1 0 6 21 1 0 7 8 1 0 7 22 1 0 8 9 1 0 8 23 1 0 9 10 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 24 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 25 1 0 16 17 1 0 16 26 1 0 17 18 1 0 17 27 1 0 18 19 1 0 18 28 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 28 30 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.503593 2.281546 -1.187977 0 VAL=1 M V30 2 C 0.047069 1.152799 -1.112603 0 VAL=3 M V30 3 N -1.273061 0.870775 -1.236337 0 VAL=2 M V30 4 C -2.050809 0.067016 -0.519052 0 VAL=3 M V30 5 C -1.819650 -0.463130 0.818982 0 VAL=3 M V30 6 C -2.822139 -1.076613 1.590218 0 VAL=3 M V30 7 C -4.065026 -1.315795 1.010870 0 VAL=3 M V30 8 C -4.245185 -0.984990 -0.354680 0 VAL=3 M V30 9 C -3.264932 -0.336128 -1.047080 0 VAL=3 M V30 10 Cl -3.546315 -0.049447 -2.783423 0 M V30 11 C 0.940656 -0.005309 -0.703507 0 VAL=3 M V30 12 C 0.842101 -1.351102 -1.006262 0 VAL=3 M V30 13 N 1.918733 -1.991448 -0.580887 0 VAL=2 M V30 14 C 2.618313 -1.042563 0.184606 0 VAL=3 M V30 15 C 3.703030 -1.356537 0.959450 0 VAL=3 M V30 16 C 4.336575 -0.242587 1.574844 0 VAL=3 M V30 17 C 3.981629 1.086058 1.102166 0 VAL=3 M V30 18 C 2.907416 1.304485 0.360013 0 VAL=3 M V30 19 N 2.040630 0.202300 0.143352 0 M V30 20 H -0.783321 -0.389550 1.259638 0 M V30 21 H -2.558871 -1.250280 2.668876 0 M V30 22 H -4.945827 -1.535740 1.672183 0 M V30 23 H -5.259902 -1.166604 -0.752412 0 M V30 24 H 0.032011 -1.635669 -1.671300 0 M V30 25 H 4.161294 -2.345538 1.019131 0 M V30 26 H 5.302457 -0.338521 2.178068 0 M V30 27 H 4.604031 1.955387 1.258665 0 M V30 28 H 2.536706 2.295372 -0.050664 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 11 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 20 M V30 9 1 6 7 M V30 10 1 6 21 M V30 11 1 7 8 M V30 12 1 7 22 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 11 12 M V30 17 1 11 19 M V30 18 1 12 13 M V30 19 1 12 24 M V30 20 1 13 14 M V30 21 1 14 15 M V30 22 1 14 19 M V30 23 1 15 16 M V30 24 1 15 25 M V30 25 1 16 17 M V30 26 1 16 26 M V30 27 1 17 18 M V30 28 1 17 27 M V30 29 1 18 19 M V30 30 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

a8f20a93d83983239d85c0a4651662e076885aa2c0a1ed9de75dfc6c16f1736f

[H]C1NC2C([H])C([H])C([H])C([H])N2C1C(O)NC1C([H])C([H])C([H])C([H])C1Cl

[XYZ] 28 H9 C14 N3 Cl1 O1 O 0.659 2.353 -1.286 C 0.028 1.333 -0.974 N -1.287 1.288 -0.878 C -2.008 0.294 -0.296 C -1.986 -0.200 0.961 C -2.858 -1.055 1.569 C -4.014 -1.475 0.847 C -3.991 -1.186 -0.533 C -3.044 -0.302 -1.089 Cl -3.242 -0.230 -2.744 C 0.775 0.042 -0.676 C 0.565 -1.334 -0.838 N 1.546 -2.052 -0.306 C 2.471 -1.207 0.133 C 3.731 -1.344 0.703 C 4.465 -0.251 1.055 C 3.879 1.078 1.011 C 2.568 1.227 0.475 N 1.999 0.082 -0.027 H -1.164 0.184 1.650 H -2.771 -1.144 2.654 H -4.927 -1.922 1.236 H -4.812 -1.484 -1.204 H -0.258 -1.837 -1.366 H 4.165 -2.316 0.974 H 5.437 -0.253 1.632 H 4.410 1.882 1.454 H 2.069 2.183 0.361[\XYZ]

[V2000] ChemNLP 3D 28 30 0 0 0 0 0 0 0 0999 V2000 0.6591 2.3530 -1.2859 O 0 0 0 0 0 1 0 0 0 0 0 0 0.0277 1.3332 -0.9744 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2866 1.2884 -0.8779 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.0078 0.2941 -0.2958 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9863 -0.1997 0.9608 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8575 -1.0552 1.5695 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0139 -1.4749 0.8467 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9905 -1.1858 -0.5332 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0439 -0.3020 -1.0893 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2416 -0.2295 -2.7437 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 0.0425 -0.6763 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5650 -1.3341 -0.8377 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5460 -2.0523 -0.3059 N 0 0 0 0 0 2 0 0 0 0 0 0 2.4708 -1.2069 0.1334 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7306 -1.3436 0.7028 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4654 -0.2508 1.0552 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8786 1.0775 1.0106 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5682 1.2272 0.4748 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9986 0.0817 -0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 0.1844 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7708 -1.1443 2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9270 -1.9221 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8116 -1.4845 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 -1.8374 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1650 -2.3156 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4373 -0.2532 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4098 1.8823 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 2.1835 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 20 1 0 6 7 1 0 6 21 1 0 7 8 1 0 7 22 1 0 8 9 1 0 8 23 1 0 9 10 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 24 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 25 1 0 16 17 1 0 16 26 1 0 17 18 1 0 17 27 1 0 18 19 1 0 18 28 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 28 30 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.659066 2.352987 -1.285883 0 VAL=1 M V30 2 C 0.027669 1.333218 -0.974414 0 VAL=3 M V30 3 N -1.286631 1.288380 -0.877856 0 VAL=2 M V30 4 C -2.007807 0.294062 -0.295789 0 VAL=3 M V30 5 C -1.986311 -0.199713 0.960838 0 VAL=3 M V30 6 C -2.857502 -1.055200 1.569486 0 VAL=3 M V30 7 C -4.013906 -1.474945 0.846721 0 VAL=3 M V30 8 C -3.990540 -1.185763 -0.533217 0 VAL=3 M V30 9 C -3.043908 -0.302037 -1.089327 0 VAL=3 M V30 10 Cl -3.241639 -0.229533 -2.743668 0 M V30 11 C 0.774612 0.042468 -0.676291 0 VAL=3 M V30 12 C 0.565044 -1.334134 -0.837702 0 VAL=3 M V30 13 N 1.546007 -2.052266 -0.305905 0 VAL=2 M V30 14 C 2.470793 -1.206911 0.133404 0 VAL=3 M V30 15 C 3.730607 -1.343572 0.702763 0 VAL=3 M V30 16 C 4.465363 -0.250827 1.055235 0 VAL=3 M V30 17 C 3.878629 1.077534 1.010576 0 VAL=3 M V30 18 C 2.568169 1.227239 0.474783 0 VAL=3 M V30 19 N 1.998607 0.081683 -0.027078 0 M V30 20 H -1.163779 0.184371 1.650418 0 M V30 21 H -2.770831 -1.144301 2.653691 0 M V30 22 H -4.927022 -1.922137 1.236357 0 M V30 23 H -4.811644 -1.484483 -1.203816 0 M V30 24 H -0.257890 -1.837366 -1.366265 0 M V30 25 H 4.164978 -2.315565 0.974381 0 M V30 26 H 5.437305 -0.253248 1.631927 0 M V30 27 H 4.409848 1.882322 1.453591 0 M V30 28 H 2.068516 2.183456 0.361082 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 11 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 20 M V30 9 1 6 7 M V30 10 1 6 21 M V30 11 1 7 8 M V30 12 1 7 22 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 11 12 M V30 17 1 11 19 M V30 18 1 12 13 M V30 19 1 12 24 M V30 20 1 13 14 M V30 21 1 14 15 M V30 22 1 14 19 M V30 23 1 15 16 M V30 24 1 15 25 M V30 25 1 16 17 M V30 26 1 16 26 M V30 27 1 17 18 M V30 28 1 17 27 M V30 29 1 18 19 M V30 30 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

f63cee15ec8e21f6bd455e017fcdcfe3f5b46512e088973e92ae7900b91b77d6

[H]C1NC2C([H])C([H])C([H])C([H])N2C1C(O)NC1C([H])C([H])C([H])C([H])C1Cl

[XYZ] 28 H9 C14 N3 Cl1 O1 O 0.178 2.651 -0.481 C -0.117 1.468 -0.715 N -1.202 1.011 -1.286 C -2.187 0.290 -0.660 C -1.959 -0.026 0.702 C -2.866 -0.694 1.535 C -4.051 -1.179 0.973 C -4.238 -0.984 -0.356 C -3.296 -0.320 -1.178 Cl -3.356 -0.693 -2.962 C 0.849 0.285 -0.314 C 0.543 -0.977 -0.737 N 1.564 -1.827 -0.556 C 2.587 -1.125 0.006 C 3.852 -1.522 0.576 C 4.725 -0.526 1.020 C 4.278 0.754 1.069 C 3.017 1.075 0.699 N 2.159 0.200 0.051 H -1.090 0.406 1.208 H -2.529 -1.000 2.490 H -4.723 -1.786 1.493 H -5.151 -1.428 -0.924 H -0.346 -1.336 -1.154 H 4.035 -2.571 0.455 H 5.814 -0.631 1.285 H 4.912 1.560 1.455 H 2.592 2.049 0.815[\XYZ]

[V2000] ChemNLP 3D 28 30 0 0 0 0 0 0 0 0999 V2000 0.1776 2.6508 -0.4809 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.1171 1.4677 -0.7148 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2019 1.0111 -1.2865 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.1871 0.2901 -0.6602 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9586 -0.0264 0.7021 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8662 -0.6938 1.5350 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0509 -1.1789 0.9730 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2380 -0.9843 -0.3562 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2965 -0.3205 -1.1781 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3556 -0.6931 -2.9625 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 0.2853 -0.3141 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5426 -0.9768 -0.7371 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5644 -1.8269 -0.5564 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5865 -1.1246 0.0065 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8522 -1.5221 0.5764 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7253 -0.5264 1.0203 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2784 0.7541 1.0686 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0167 1.0746 0.6993 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1592 0.2001 0.0511 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0901 0.4064 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5291 -1.0005 2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7230 -1.7863 1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1513 -1.4280 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 -1.3356 -1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0346 -2.5707 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8142 -0.6311 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9122 1.5598 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 2.0493 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 20 1 0 6 7 1 0 6 21 1 0 7 8 1 0 7 22 1 0 8 9 1 0 8 23 1 0 9 10 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 24 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 25 1 0 16 17 1 0 16 26 1 0 17 18 1 0 17 27 1 0 18 19 1 0 18 28 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 28 30 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.177635 2.650793 -0.480912 0 VAL=1 M V30 2 C -0.117105 1.467653 -0.714755 0 VAL=3 M V30 3 N -1.201877 1.011133 -1.286495 0 VAL=2 M V30 4 C -2.187052 0.290148 -0.660185 0 VAL=3 M V30 5 C -1.958561 -0.026428 0.702124 0 VAL=3 M V30 6 C -2.866163 -0.693842 1.534974 0 VAL=3 M V30 7 C -4.050852 -1.178881 0.973047 0 VAL=3 M V30 8 C -4.237953 -0.984252 -0.356169 0 VAL=3 M V30 9 C -3.296463 -0.320462 -1.178058 0 VAL=3 M V30 10 Cl -3.355592 -0.693141 -2.962484 0 M V30 11 C 0.849090 0.285308 -0.314075 0 VAL=3 M V30 12 C 0.542575 -0.976801 -0.737135 0 VAL=3 M V30 13 N 1.564446 -1.826918 -0.556439 0 VAL=2 M V30 14 C 2.586520 -1.124640 0.006473 0 VAL=3 M V30 15 C 3.852173 -1.522135 0.576358 0 VAL=3 M V30 16 C 4.725267 -0.526358 1.020291 0 VAL=3 M V30 17 C 4.278353 0.754147 1.068640 0 VAL=3 M V30 18 C 3.016699 1.074636 0.699253 0 VAL=3 M V30 19 N 2.159154 0.200113 0.051120 0 M V30 20 H -1.090058 0.406384 1.207907 0 M V30 21 H -2.529089 -1.000481 2.489700 0 M V30 22 H -4.723044 -1.786273 1.492930 0 M V30 23 H -5.151283 -1.428014 -0.924220 0 M V30 24 H -0.345750 -1.335570 -1.153949 0 M V30 25 H 4.034580 -2.570747 0.454962 0 M V30 26 H 5.814190 -0.631116 1.284869 0 M V30 27 H 4.912177 1.559831 1.455166 0 M V30 28 H 2.592086 2.049277 0.814776 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 11 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 20 M V30 9 1 6 7 M V30 10 1 6 21 M V30 11 1 7 8 M V30 12 1 7 22 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 11 12 M V30 17 1 11 19 M V30 18 1 12 13 M V30 19 1 12 24 M V30 20 1 13 14 M V30 21 1 14 15 M V30 22 1 14 19 M V30 23 1 15 16 M V30 24 1 15 25 M V30 25 1 16 17 M V30 26 1 16 26 M V30 27 1 17 18 M V30 28 1 17 27 M V30 29 1 18 19 M V30 30 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

030b0069d7358e3afc489989a4a95b3504c4d928de78e57e46f080804410adc4

[H]C1NC2C([H])C([H])C([H])C([H])N2C1C(O)NC1C([H])C([H])C([H])C([H])C1Cl

[XYZ] 28 H9 C14 N3 Cl1 O1 O 0.560 2.469 -1.070 C -0.082 1.416 -0.866 N -1.377 1.251 -1.000 C -2.065 0.252 -0.391 C -1.909 -0.173 0.968 C -2.854 -0.962 1.597 C -3.902 -1.576 0.861 C -3.896 -1.362 -0.516 C -3.036 -0.481 -1.113 Cl -3.196 -0.217 -2.871 C 0.696 0.170 -0.518 C 0.432 -1.134 -0.723 N 1.395 -1.958 -0.200 C 2.311 -1.147 0.312 C 3.629 -1.443 0.714 C 4.505 -0.438 0.983 C 4.109 0.889 0.812 C 2.852 1.265 0.289 N 1.991 0.220 0.053 H -1.191 0.410 1.497 H -2.715 -1.143 2.694 H -4.644 -2.160 1.430 H -4.562 -1.956 -1.190 H -0.417 -1.616 -1.093 H 3.755 -2.505 0.982 H 5.506 -0.540 1.321 H 4.859 1.667 1.060 H 2.497 2.239 0.102[\XYZ]

[V2000] ChemNLP 3D 28 30 0 0 0 0 0 0 0 0999 V2000 0.5601 2.4692 -1.0700 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.0821 1.4164 -0.8663 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3775 1.2510 -0.9997 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.0649 0.2523 -0.3913 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9086 -0.1730 0.9682 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8535 -0.9621 1.5973 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9017 -1.5761 0.8612 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8956 -1.3618 -0.5156 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0357 -0.4809 -1.1132 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1963 -0.2174 -2.8710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 0.1704 -0.5183 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4322 -1.1336 -0.7230 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3947 -1.9576 -0.2002 N 0 0 0 0 0 2 0 0 0 0 0 0 2.3113 -1.1469 0.3122 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6286 -1.4430 0.7144 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5051 -0.4383 0.9830 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1091 0.8892 0.8125 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8517 1.2650 0.2889 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9905 0.2201 0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 0.4098 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 -1.1428 2.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6438 -2.1601 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5623 -1.9557 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -1.6156 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7551 -2.5054 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5062 -0.5397 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8587 1.6669 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4974 2.2394 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 20 1 0 6 7 1 0 6 21 1 0 7 8 1 0 7 22 1 0 8 9 1 0 8 23 1 0 9 10 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 24 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 25 1 0 16 17 1 0 16 26 1 0 17 18 1 0 17 27 1 0 18 19 1 0 18 28 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 28 30 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.560123 2.469215 -1.070005 0 VAL=1 M V30 2 C -0.082119 1.416387 -0.866256 0 VAL=3 M V30 3 N -1.377472 1.250953 -0.999706 0 VAL=2 M V30 4 C -2.064933 0.252300 -0.391256 0 VAL=3 M V30 5 C -1.908613 -0.172957 0.968212 0 VAL=3 M V30 6 C -2.853517 -0.962081 1.597287 0 VAL=3 M V30 7 C -3.901731 -1.576081 0.861181 0 VAL=3 M V30 8 C -3.895594 -1.361807 -0.515642 0 VAL=3 M V30 9 C -3.035665 -0.480888 -1.113201 0 VAL=3 M V30 10 Cl -3.196283 -0.217398 -2.870988 0 M V30 11 C 0.696029 0.170357 -0.518296 0 VAL=3 M V30 12 C 0.432189 -1.133566 -0.723001 0 VAL=3 M V30 13 N 1.394721 -1.957568 -0.200194 0 VAL=2 M V30 14 C 2.311269 -1.146916 0.312200 0 VAL=3 M V30 15 C 3.628615 -1.442994 0.714435 0 VAL=3 M V30 16 C 4.505114 -0.438277 0.982967 0 VAL=3 M V30 17 C 4.109054 0.889213 0.812480 0 VAL=3 M V30 18 C 2.851712 1.265041 0.288930 0 VAL=3 M V30 19 N 1.990501 0.220129 0.053180 0 M V30 20 H -1.190557 0.409846 1.496558 0 M V30 21 H -2.714960 -1.142799 2.693682 0 M V30 22 H -4.643798 -2.160052 1.429593 0 M V30 23 H -4.562335 -1.955738 -1.189897 0 M V30 24 H -0.416786 -1.615558 -1.093309 0 M V30 25 H 3.755073 -2.505444 0.981863 0 M V30 26 H 5.506228 -0.539652 1.320976 0 M V30 27 H 4.858723 1.666887 1.059822 0 M V30 28 H 2.497383 2.239390 0.102253 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 11 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 20 M V30 9 1 6 7 M V30 10 1 6 21 M V30 11 1 7 8 M V30 12 1 7 22 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 11 12 M V30 17 1 11 19 M V30 18 1 12 13 M V30 19 1 12 24 M V30 20 1 13 14 M V30 21 1 14 15 M V30 22 1 14 19 M V30 23 1 15 16 M V30 24 1 15 25 M V30 25 1 16 17 M V30 26 1 16 26 M V30 27 1 17 18 M V30 28 1 17 27 M V30 29 1 18 19 M V30 30 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

65161045e9f914896c34d1a76e77ef11d0dcf1507950bd4aac24a9c6634bbf39

[H]C1NC2C([H])C([H])C([H])C([H])N2C1C(O)NC1C([H])C([H])C([H])C([H])C1Cl

[XYZ] 28 H9 C14 N3 Cl1 O1 O 0.634 2.278 -1.338 C 0.036 1.231 -1.139 N -1.260 0.984 -1.303 C -2.048 0.079 -0.607 C -1.707 -0.360 0.723 C -2.559 -1.116 1.521 C -3.803 -1.501 0.955 C -4.132 -1.147 -0.326 C -3.288 -0.350 -1.119 Cl -3.687 0.051 -2.778 C 0.895 0.052 -0.744 C 0.710 -1.295 -0.913 N 1.684 -2.009 -0.295 C 2.501 -1.152 0.370 C 3.741 -1.340 1.057 C 4.471 -0.245 1.413 C 3.986 1.081 1.170 C 2.774 1.236 0.499 N 2.023 0.154 0.085 H -0.742 -0.084 1.218 H -2.303 -1.345 2.540 H -4.451 -2.186 1.544 H -5.124 -1.439 -0.814 H -0.137 -1.786 -1.410 H 4.069 -2.386 1.081 H 5.422 -0.292 1.863 H 4.615 1.904 1.385 H 2.380 2.193 0.104[\XYZ]

[V2000] ChemNLP 3D 28 30 0 0 0 0 0 0 0 0999 V2000 0.6335 2.2784 -1.3375 O 0 0 0 0 0 1 0 0 0 0 0 0 0.0358 1.2305 -1.1392 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2601 0.9845 -1.3035 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.0483 0.0792 -0.6065 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7073 -0.3602 0.7232 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5589 -1.1159 1.5208 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8027 -1.5009 0.9551 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1318 -1.1467 -0.3259 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2879 -0.3499 -1.1186 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6871 0.0508 -2.7783 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8948 0.0522 -0.7436 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7096 -1.2952 -0.9133 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6842 -2.0092 -0.2951 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5013 -1.1524 0.3703 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7409 -1.3401 1.0569 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4707 -0.2449 1.4128 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9864 1.0814 1.1701 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7740 1.2365 0.4990 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0230 0.1535 0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 -0.0842 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3032 -1.3450 2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4508 -2.1858 1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1240 -1.4390 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1371 -1.7856 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0692 -2.3865 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4224 -0.2921 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6152 1.9044 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 2.1934 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 20 1 0 6 7 1 0 6 21 1 0 7 8 1 0 7 22 1 0 8 9 1 0 8 23 1 0 9 10 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 24 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 25 1 0 16 17 1 0 16 26 1 0 17 18 1 0 17 27 1 0 18 19 1 0 18 28 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 28 30 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.633523 2.278398 -1.337502 0 VAL=1 M V30 2 C 0.035790 1.230517 -1.139190 0 VAL=3 M V30 3 N -1.260103 0.984488 -1.303467 0 VAL=2 M V30 4 C -2.048305 0.079237 -0.606546 0 VAL=3 M V30 5 C -1.707297 -0.360217 0.723240 0 VAL=3 M V30 6 C -2.558877 -1.115888 1.520791 0 VAL=3 M V30 7 C -3.802713 -1.500934 0.955071 0 VAL=3 M V30 8 C -4.131787 -1.146703 -0.325880 0 VAL=3 M V30 9 C -3.287936 -0.349864 -1.118579 0 VAL=3 M V30 10 Cl -3.687110 0.050819 -2.778326 0 M V30 11 C 0.894841 0.052204 -0.743592 0 VAL=3 M V30 12 C 0.709555 -1.295227 -0.913310 0 VAL=3 M V30 13 N 1.684224 -2.009193 -0.295083 0 VAL=2 M V30 14 C 2.501295 -1.152444 0.370261 0 VAL=3 M V30 15 C 3.740893 -1.340088 1.056941 0 VAL=3 M V30 16 C 4.470735 -0.244946 1.412779 0 VAL=3 M V30 17 C 3.986436 1.081365 1.170120 0 VAL=3 M V30 18 C 2.774004 1.236498 0.499018 0 VAL=3 M V30 19 N 2.023026 0.153511 0.084992 0 M V30 20 H -0.741577 -0.084192 1.217787 0 M V30 21 H -2.303197 -1.344981 2.539510 0 M V30 22 H -4.450771 -2.185753 1.543639 0 M V30 23 H -5.124027 -1.439012 -0.814094 0 M V30 24 H -0.137127 -1.785644 -1.409752 0 M V30 25 H 4.069249 -2.386452 1.081482 0 M V30 26 H 5.422407 -0.292147 1.862741 0 M V30 27 H 4.615184 1.904365 1.385419 0 M V30 28 H 2.379937 2.193411 0.104209 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 11 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 20 M V30 9 1 6 7 M V30 10 1 6 21 M V30 11 1 7 8 M V30 12 1 7 22 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 11 12 M V30 17 1 11 19 M V30 18 1 12 13 M V30 19 1 12 24 M V30 20 1 13 14 M V30 21 1 14 15 M V30 22 1 14 19 M V30 23 1 15 16 M V30 24 1 15 25 M V30 25 1 16 17 M V30 26 1 16 26 M V30 27 1 17 18 M V30 28 1 17 27 M V30 29 1 18 19 M V30 30 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

35eb1d5a353fd136b999d268ae153fe6ebfbaee87661862f5fe32da6ff3ceb8b

[H]C1NC2C([H])C([H])C([H])C([H])N2C1C(O)NC1C([H])C([H])C([H])C([H])C1Cl

[XYZ] 28 H9 C14 N3 Cl1 O1 O 0.605 2.506 -0.858 C -0.083 1.463 -0.790 N -1.401 1.331 -1.023 C -2.125 0.302 -0.451 C -1.957 -0.055 0.896 C -2.810 -0.958 1.506 C -3.723 -1.642 0.768 C -3.930 -1.394 -0.605 C -3.144 -0.389 -1.175 Cl -3.237 -0.228 -2.907 C 0.693 0.105 -0.461 C 0.326 -1.246 -0.346 N 1.336 -2.028 0.030 C 2.397 -1.167 0.259 C 3.734 -1.448 0.668 C 4.598 -0.378 0.824 C 4.098 0.948 0.746 C 2.843 1.215 0.199 N 1.999 0.149 0.015 H -1.123 0.340 1.476 H -2.715 -1.104 2.562 H -4.426 -2.324 1.355 H -4.605 -2.010 -1.223 H -0.626 -1.767 -0.476 H 4.003 -2.495 0.676 H 5.629 -0.522 1.246 H 4.722 1.791 1.098 H 2.471 2.186 0.082[\XYZ]

[V2000] ChemNLP 3D 28 30 0 0 0 0 0 0 0 0999 V2000 0.6052 2.5059 -0.8576 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.0832 1.4633 -0.7900 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4009 1.3313 -1.0225 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.1246 0.3021 -0.4512 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9572 -0.0547 0.8959 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8099 -0.9580 1.5062 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7234 -1.6425 0.7681 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9302 -1.3942 -0.6051 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1444 -0.3892 -1.1752 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2366 -0.2280 -2.9074 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6926 0.1054 -0.4613 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3256 -1.2456 -0.3460 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3365 -2.0284 0.0297 N 0 0 0 0 0 2 0 0 0 0 0 0 2.3973 -1.1666 0.2593 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7337 -1.4480 0.6681 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5980 -0.3781 0.8243 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0981 0.9477 0.7464 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8428 1.2153 0.1987 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9993 0.1493 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1228 0.3404 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7146 -1.1043 2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4263 -2.3238 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6054 -2.0096 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6255 -1.7669 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0030 -2.4945 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -0.5224 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7221 1.7905 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 2.1861 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 20 1 0 6 7 1 0 6 21 1 0 7 8 1 0 7 22 1 0 8 9 1 0 8 23 1 0 9 10 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 24 1 0 13 14 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 25 1 0 16 17 1 0 16 26 1 0 17 18 1 0 17 27 1 0 18 19 1 0 18 28 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 28 30 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.605154 2.505859 -0.857619 0 VAL=1 M V30 2 C -0.083152 1.463254 -0.790003 0 VAL=3 M V30 3 N -1.400860 1.331339 -1.022539 0 VAL=2 M V30 4 C -2.124564 0.302117 -0.451231 0 VAL=3 M V30 5 C -1.957231 -0.054745 0.895911 0 VAL=3 M V30 6 C -2.809895 -0.957966 1.506215 0 VAL=3 M V30 7 C -3.723360 -1.642476 0.768062 0 VAL=3 M V30 8 C -3.930211 -1.394249 -0.605080 0 VAL=3 M V30 9 C -3.144376 -0.389243 -1.175235 0 VAL=3 M V30 10 Cl -3.236564 -0.227978 -2.907408 0 M V30 11 C 0.692645 0.105444 -0.461326 0 VAL=3 M V30 12 C 0.325566 -1.245601 -0.345977 0 VAL=3 M V30 13 N 1.336499 -2.028379 0.029748 0 VAL=2 M V30 14 C 2.397275 -1.166591 0.259310 0 VAL=3 M V30 15 C 3.733673 -1.447950 0.668068 0 VAL=3 M V30 16 C 4.598017 -0.378141 0.824337 0 VAL=3 M V30 17 C 4.098137 0.947652 0.746373 0 VAL=3 M V30 18 C 2.842804 1.215343 0.198664 0 VAL=3 M V30 19 N 1.999349 0.149325 0.015035 0 M V30 20 H -1.122836 0.340365 1.475980 0 M V30 21 H -2.714562 -1.104320 2.562129 0 M V30 22 H -4.426295 -2.323809 1.355178 0 M V30 23 H -4.605389 -2.009574 -1.222958 0 M V30 24 H -0.625520 -1.766865 -0.476301 0 M V30 25 H 4.002966 -2.494546 0.676053 0 M V30 26 H 5.629201 -0.522382 1.245647 0 M V30 27 H 4.722076 1.790519 1.098252 0 M V30 28 H 2.470658 2.186086 0.081529 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 11 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 9 M V30 7 1 5 6 M V30 8 1 5 20 M V30 9 1 6 7 M V30 10 1 6 21 M V30 11 1 7 8 M V30 12 1 7 22 M V30 13 1 8 9 M V30 14 1 8 23 M V30 15 1 9 10 M V30 16 1 11 12 M V30 17 1 11 19 M V30 18 1 12 13 M V30 19 1 12 24 M V30 20 1 13 14 M V30 21 1 14 15 M V30 22 1 14 19 M V30 23 1 15 16 M V30 24 1 15 25 M V30 25 1 16 17 M V30 26 1 16 26 M V30 27 1 17 18 M V30 28 1 17 27 M V30 29 1 18 19 M V30 30 1 18 28 M V30 END BOND M V30 END CTAB M END [\V3000]

ef576c2dcabd1d4fa0a2bc3f9dff84e89476d0f9ec380b9b691cde85a77585b5

[H]C1C([H])C(C2NC(CN)N([H])C(C([H])([H])C([H])([H])C([H])([H])[H])C2[H])C([H])C(C(F)(F)F)C1[H]

[XYZ] 34 H13 C15 N3 F3 C 4.203 -1.297 -0.208 C 3.473 -0.775 -1.440 C 2.968 0.675 -1.258 C 1.918 0.741 -0.205 C 0.581 0.481 -0.418 C -0.326 0.525 0.653 C -1.750 0.274 0.539 C -2.562 0.371 1.684 C -3.923 0.141 1.607 C -4.508 -0.194 0.392 C -3.714 -0.293 -0.749 C -4.329 -0.682 -2.075 F -3.669 -0.113 -3.089 F -4.270 -2.005 -2.251 F -5.604 -0.314 -2.150 C -2.350 -0.065 -0.684 N 0.132 0.821 1.893 C 1.397 1.060 2.077 C 1.894 1.372 3.383 N 2.306 1.622 4.425 N 2.299 1.026 1.061 H 3.532 -1.353 0.651 H 5.043 -0.648 0.046 H 4.589 -2.295 -0.410 H 2.623 -1.422 -1.675 H 4.149 -0.779 -2.298 H 3.809 1.321 -0.992 H 2.547 1.018 -2.206 H 0.249 0.251 -1.421 H -2.106 0.633 2.631 H -4.535 0.221 2.497 H -5.575 -0.374 0.322 H -1.763 -0.150 -1.591 H 3.273 1.226 1.260[\XYZ]

[V2000] ChemNLP 3D 34 35 0 0 0 0 0 0 0 0999 V2000 4.2034 -1.2965 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 -0.7752 -1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 0.6751 -1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 0.7411 -0.2046 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5812 0.4813 -0.4176 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3259 0.5251 0.6534 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7500 0.2740 0.5387 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5622 0.3714 1.6837 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9230 0.1408 1.6070 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5082 -0.1937 0.3918 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7143 -0.2933 -0.7492 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3293 -0.6818 -2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6693 -0.1127 -3.0885 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2703 -2.0049 -2.2508 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6045 -0.3140 -2.1497 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 -0.0651 -0.6844 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1320 0.8207 1.8932 N 0 0 0 0 0 2 0 0 0 0 0 0 1.3973 1.0603 2.0774 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8941 1.3722 3.3827 C 0 0 0 0 0 2 0 0 0 0 0 0 2.3062 1.6222 4.4250 N 0 0 0 0 0 1 0 0 0 0 0 0 2.2987 1.0260 1.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5323 -1.3534 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0425 -0.6478 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 -2.2952 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 -1.4216 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1490 -0.7793 -2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8088 1.3213 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 1.0178 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2490 0.2515 -1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1058 0.6328 2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5353 0.2215 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5746 -0.3736 0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7635 -0.1503 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 1.2255 1.2601 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 2 25 1 0 2 26 1 0 3 4 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 17 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 16 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 33 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 34 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 34 35 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.203416 -1.296525 -0.207575 0 M V30 2 C 3.472859 -0.775182 -1.439913 0 M V30 3 C 2.968227 0.675137 -1.258268 0 M V30 4 C 1.918161 0.741134 -0.204558 0 VAL=3 M V30 5 C 0.581172 0.481259 -0.417623 0 VAL=3 M V30 6 C -0.325873 0.525091 0.653370 0 VAL=3 M V30 7 C -1.749968 0.274028 0.538655 0 VAL=3 M V30 8 C -2.562184 0.371433 1.683682 0 VAL=3 M V30 9 C -3.923026 0.140834 1.607022 0 VAL=3 M V30 10 C -4.508246 -0.193741 0.391844 0 VAL=3 M V30 11 C -3.714278 -0.293282 -0.749194 0 VAL=3 M V30 12 C -4.329303 -0.681833 -2.075495 0 M V30 13 F -3.669272 -0.112723 -3.088532 0 M V30 14 F -4.270260 -2.004859 -2.250820 0 M V30 15 F -5.604478 -0.313998 -2.149694 0 M V30 16 C -2.349831 -0.065108 -0.684393 0 VAL=3 M V30 17 N 0.132013 0.820693 1.893201 0 VAL=2 M V30 18 C 1.397267 1.060253 2.077412 0 VAL=3 M V30 19 C 1.894138 1.372228 3.382686 0 VAL=2 M V30 20 N 2.306195 1.622163 4.425016 0 VAL=1 M V30 21 N 2.298675 1.025957 1.060977 0 M V30 22 H 3.532336 -1.353430 0.650501 0 M V30 23 H 5.042502 -0.647809 0.046047 0 M V30 24 H 4.588994 -2.295208 -0.409570 0 M V30 25 H 2.622890 -1.421574 -1.675354 0 M V30 26 H 4.149045 -0.779349 -2.298314 0 M V30 27 H 3.808842 1.321334 -0.992482 0 M V30 28 H 2.547455 1.017812 -2.206292 0 M V30 29 H 0.249016 0.251470 -1.421078 0 M V30 30 H -2.105804 0.632797 2.631244 0 M V30 31 H -4.535299 0.221483 2.497196 0 M V30 32 H -5.574566 -0.373643 0.321653 0 M V30 33 H -1.763495 -0.150264 -1.591454 0 M V30 34 H 3.272680 1.225515 1.260103 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 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 3 27 M V30 10 1 3 28 M V30 11 1 4 5 M V30 12 1 4 21 M V30 13 1 5 6 M V30 14 1 5 29 M V30 15 1 6 7 M V30 16 1 6 17 M V30 17 1 7 8 M V30 18 1 7 16 M V30 19 1 8 9 M V30 20 1 8 30 M V30 21 1 9 10 M V30 22 1 9 31 M V30 23 1 10 11 M V30 24 1 10 32 M V30 25 1 11 12 M V30 26 1 11 16 M V30 27 1 12 13 M V30 28 1 12 14 M V30 29 1 12 15 M V30 30 1 16 33 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 21 M V30 34 1 19 20 M V30 35 1 21 34 M V30 END BOND M V30 END CTAB M END [\V3000]

bfaeb5ea3907d63deca2e6eb122026c088a96dec28d53531ae7845beb71a7ed4

[H]C1C([H])C(C2NC(CN)N([H])C(C([H])([H])C([H])([H])C([H])([H])[H])C2[H])C([H])C(C(F)(F)F)C1[H]

[XYZ] 34 H13 C15 N3 F3 C 5.353 -0.825 -1.094 C 3.825 -1.131 -1.059 C 2.920 0.169 -1.228 C 1.834 0.480 -0.168 C 0.423 0.348 -0.351 C -0.474 0.729 0.740 C -1.884 0.461 0.680 C -2.578 0.019 1.778 C -3.799 -0.480 1.644 C -4.495 -0.649 0.330 C -3.766 -0.179 -0.704 C -4.341 -0.535 -2.007 F -3.396 -0.646 -2.969 F -4.933 -1.704 -2.043 F -5.302 0.311 -2.425 C -2.491 0.349 -0.587 N 0.035 1.148 1.877 C 1.355 1.204 2.023 C 1.744 1.524 3.334 N 1.747 1.693 4.477 N 2.217 0.929 1.041 H 5.531 0.232 -1.414 H 5.997 -1.452 -1.772 H 5.834 -0.827 -0.115 H 3.729 -1.614 -0.094 H 3.458 -1.720 -1.856 H 3.665 0.969 -1.121 H 2.566 0.197 -2.297 H 0.024 0.005 -1.296 H -2.083 0.144 2.734 H -4.421 -0.462 2.527 H -5.471 -1.111 0.281 H -2.075 0.825 -1.484 H 3.210 1.029 1.114[\XYZ]

[V2000] ChemNLP 3D 34 35 0 0 0 0 0 0 0 0999 V2000 5.3526 -0.8254 -1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8245 -1.1312 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 0.1689 -1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8337 0.4804 -0.1679 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4226 0.3483 -0.3510 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4744 0.7290 0.7404 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8839 0.4605 0.6795 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5777 0.0185 1.7782 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7994 -0.4799 1.6438 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4952 -0.6486 0.3302 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7659 -0.1789 -0.7042 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3412 -0.5349 -2.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3961 -0.6457 -2.9690 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9330 -1.7044 -2.0426 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3018 0.3110 -2.4254 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4909 0.3492 -0.5872 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0346 1.1476 1.8774 N 0 0 0 0 0 2 0 0 0 0 0 0 1.3555 1.2044 2.0231 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7444 1.5243 3.3343 C 0 0 0 0 0 2 0 0 0 0 0 0 1.7467 1.6926 4.4772 N 0 0 0 0 0 1 0 0 0 0 0 0 2.2171 0.9292 1.0407 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5312 0.2323 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9968 -1.4518 -1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8341 -0.8266 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 -1.6141 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 -1.7201 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6653 0.9688 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5659 0.1966 -2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 0.0050 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0825 0.1440 2.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4213 -0.4623 2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4711 -1.1112 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 0.8252 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2104 1.0289 1.1143 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 2 25 1 0 2 26 1 0 3 4 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 17 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 16 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 33 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 34 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 34 35 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.352617 -0.825403 -1.094091 0 M V30 2 C 3.824550 -1.131183 -1.059073 0 M V30 3 C 2.919975 0.168915 -1.227728 0 M V30 4 C 1.833666 0.480439 -0.167892 0 VAL=3 M V30 5 C 0.422611 0.348260 -0.350981 0 VAL=3 M V30 6 C -0.474390 0.729035 0.740390 0 VAL=3 M V30 7 C -1.883945 0.460525 0.679535 0 VAL=3 M V30 8 C -2.577750 0.018504 1.778225 0 VAL=3 M V30 9 C -3.799360 -0.479874 1.643790 0 VAL=3 M V30 10 C -4.495241 -0.648595 0.330215 0 VAL=3 M V30 11 C -3.765907 -0.178875 -0.704192 0 VAL=3 M V30 12 C -4.341222 -0.534911 -2.007141 0 M V30 13 F -3.396123 -0.645684 -2.968969 0 M V30 14 F -4.932996 -1.704400 -2.042641 0 M V30 15 F -5.301794 0.311047 -2.425356 0 M V30 16 C -2.490911 0.349191 -0.587194 0 VAL=3 M V30 17 N 0.034567 1.147601 1.877441 0 VAL=2 M V30 18 C 1.355491 1.204386 2.023080 0 VAL=3 M V30 19 C 1.744421 1.524277 3.334308 0 VAL=2 M V30 20 N 1.746698 1.692595 4.477173 0 VAL=1 M V30 21 N 2.217124 0.929158 1.040664 0 M V30 22 H 5.531229 0.232309 -1.413599 0 M V30 23 H 5.996753 -1.451788 -1.772067 0 M V30 24 H 5.834065 -0.826609 -0.115069 0 M V30 25 H 3.728840 -1.614051 -0.094383 0 M V30 26 H 3.458060 -1.720137 -1.856470 0 M V30 27 H 3.665330 0.968797 -1.120595 0 M V30 28 H 2.565905 0.196596 -2.296772 0 M V30 29 H 0.024119 0.005019 -1.296401 0 M V30 30 H -2.082521 0.144037 2.734049 0 M V30 31 H -4.421295 -0.462326 2.526688 0 M V30 32 H -5.471117 -1.111190 0.280798 0 M V30 33 H -2.074749 0.825158 -1.483933 0 M V30 34 H 3.210371 1.028885 1.114301 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 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 3 27 M V30 10 1 3 28 M V30 11 1 4 5 M V30 12 1 4 21 M V30 13 1 5 6 M V30 14 1 5 29 M V30 15 1 6 7 M V30 16 1 6 17 M V30 17 1 7 8 M V30 18 1 7 16 M V30 19 1 8 9 M V30 20 1 8 30 M V30 21 1 9 10 M V30 22 1 9 31 M V30 23 1 10 11 M V30 24 1 10 32 M V30 25 1 11 12 M V30 26 1 11 16 M V30 27 1 12 13 M V30 28 1 12 14 M V30 29 1 12 15 M V30 30 1 16 33 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 21 M V30 34 1 19 20 M V30 35 1 21 34 M V30 END BOND M V30 END CTAB M END [\V3000]

cc3a769f847272bd6355d61c06b6ab8c25556a9476c5984c5531055439ce951e

[H].[H]C1C([H])C(C2NC(CN)N([H])C(C([H])C([H])([H])C([H])([H])[H])C2[H])C([H])C(C(F)(F)F)C1[H]

[XYZ] 34 H13 C15 N3 F3 C 5.306 -0.542 0.333 C 4.331 -0.730 -0.978 C 3.243 0.369 -1.101 C 2.040 0.339 -0.211 C 0.710 0.323 -0.523 C -0.313 0.564 0.413 C -1.776 0.414 0.172 C -2.506 0.494 1.457 C -3.785 0.004 1.631 C -4.437 -0.341 0.416 C -3.832 -0.312 -0.843 C -4.720 -0.563 -2.081 F -4.403 0.084 -3.125 F -4.621 -1.892 -2.359 F -6.172 -0.393 -1.820 C -2.462 0.055 -1.025 N 0.097 1.005 1.659 C 1.400 1.016 1.971 C 1.860 1.293 3.391 N 2.334 1.537 4.423 N 2.339 0.512 1.108 H 4.708 -0.079 1.066 H 6.095 0.005 -0.087 H 5.621 -1.452 0.856 H 3.717 -1.650 -0.781 H 4.874 -0.782 -1.921 H 3.661 1.475 -1.032 H 2.805 0.343 -2.183 H 0.454 0.219 -1.581 H -1.908 0.809 2.315 H -4.251 0.009 2.610 H -5.376 -0.880 0.580 H -2.041 0.093 -1.973 H 3.293 0.398 1.398[\XYZ]

[V2000] ChemNLP 3D 34 34 0 0 0 0 0 0 0 0999 V2000 5.3065 -0.5422 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 -0.7298 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2428 0.3689 -1.1009 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0402 0.3386 -0.2112 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7103 0.3229 -0.5231 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3131 0.5644 0.4127 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7761 0.4144 0.1725 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5057 0.4937 1.4565 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7847 0.0040 1.6309 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4372 -0.3411 0.4162 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8316 -0.3119 -0.8431 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7197 -0.5634 -2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4033 0.0839 -3.1253 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6212 -1.8919 -2.3593 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1723 -0.3926 -1.8196 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 0.0549 -1.0253 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0969 1.0052 1.6586 N 0 0 0 0 0 2 0 0 0 0 0 0 1.3996 1.0158 1.9706 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8604 1.2929 3.3908 C 0 0 0 0 0 2 0 0 0 0 0 0 2.3339 1.5371 4.4226 N 0 0 0 0 0 1 0 0 0 0 0 0 2.3389 0.5116 1.1078 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7081 -0.0791 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0953 0.0046 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6214 -1.4523 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7172 -1.6495 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8743 -0.7820 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6612 1.4752 -1.0322 H 0 0 0 0 0 15 0 0 0 0 0 0 2.8049 0.3433 -2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 0.2191 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9082 0.8087 2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2509 0.0089 2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3764 -0.8804 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0409 0.0935 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2928 0.3983 1.3977 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 2 25 1 0 2 26 1 0 3 4 1 0 3 28 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 17 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 16 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 33 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 34 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 34 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.306456 -0.542183 0.333218 0 M V30 2 C 4.330513 -0.729817 -0.977929 0 M V30 3 C 3.242835 0.368908 -1.100921 0 VAL=3 M V30 4 C 2.040183 0.338610 -0.211169 0 VAL=3 M V30 5 C 0.710265 0.322869 -0.523142 0 VAL=3 M V30 6 C -0.313144 0.564418 0.412686 0 VAL=3 M V30 7 C -1.776054 0.414380 0.172466 0 VAL=3 M V30 8 C -2.505747 0.493719 1.456527 0 VAL=3 M V30 9 C -3.784731 0.003976 1.630884 0 VAL=3 M V30 10 C -4.437211 -0.341075 0.416183 0 VAL=3 M V30 11 C -3.831626 -0.311877 -0.843120 0 VAL=3 M V30 12 C -4.719687 -0.563446 -2.080562 0 M V30 13 F -4.403335 0.083857 -3.125324 0 M V30 14 F -4.621173 -1.891896 -2.359297 0 M V30 15 F -6.172278 -0.392558 -1.819628 0 M V30 16 C -2.461671 0.054900 -1.025338 0 VAL=3 M V30 17 N 0.096865 1.005176 1.658617 0 VAL=2 M V30 18 C 1.399632 1.015842 1.970603 0 VAL=3 M V30 19 C 1.860351 1.292903 3.390782 0 VAL=2 M V30 20 N 2.333889 1.537121 4.422571 0 VAL=1 M V30 21 N 2.338944 0.511601 1.107772 0 M V30 22 H 4.708095 -0.079071 1.065929 0 M V30 23 H 6.095313 0.004606 -0.086682 0 M V30 24 H 5.621384 -1.452302 0.856033 0 M V30 25 H 3.717214 -1.649549 -0.781405 0 M V30 26 H 4.874309 -0.781966 -1.920838 0 M V30 27 H 3.661179 1.475239 -1.032199 0 VAL=-1 M V30 28 H 2.804900 0.343310 -2.182682 0 M V30 29 H 0.454043 0.219094 -1.580558 0 M V30 30 H -1.908197 0.808700 2.315118 0 M V30 31 H -4.250897 0.008878 2.610370 0 M V30 32 H -5.376449 -0.880436 0.579505 0 M V30 33 H -2.040947 0.093497 -1.973005 0 M V30 34 H 3.292820 0.398290 1.397651 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 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 3 28 M V30 10 1 4 5 M V30 11 1 4 21 M V30 12 1 5 6 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 17 M V30 16 1 7 8 M V30 17 1 7 16 M V30 18 1 8 9 M V30 19 1 8 30 M V30 20 1 9 10 M V30 21 1 9 31 M V30 22 1 10 11 M V30 23 1 10 32 M V30 24 1 11 12 M V30 25 1 11 16 M V30 26 1 12 13 M V30 27 1 12 14 M V30 28 1 12 15 M V30 29 1 16 33 M V30 30 1 17 18 M V30 31 1 18 19 M V30 32 1 18 21 M V30 33 1 19 20 M V30 34 1 21 34 M V30 END BOND M V30 END CTAB M END [\V3000]

996635636a5cd7aa9c98c01db84a160b91111d6bb9e57f7d352924beab4a6b7b

[H]C1C([H])C(C2NC(CN)N([H])C(C([H])([H])C([H])([H])C([H])([H])[H])C2[H])C([H])C(C(F)(F)F)C1[H]

[XYZ] 34 H13 C15 N3 F3 C 3.425 -1.205 0.102 C 3.667 -0.371 -1.134 C 3.049 1.069 -1.125 C 1.884 1.227 -0.181 C 0.557 0.905 -0.539 C -0.293 0.582 0.499 C -1.748 0.289 0.313 C -2.468 0.343 1.561 C -3.822 -0.093 1.603 C -4.424 -0.287 0.387 C -3.675 -0.417 -0.813 C -4.467 -0.812 -2.067 F -3.632 -1.130 -3.097 F -5.210 -1.862 -1.826 F -5.055 0.243 -2.465 C -2.300 -0.185 -0.834 N 0.173 0.618 1.770 C 1.450 1.001 2.101 C 2.131 1.123 3.363 N 2.793 1.097 4.306 N 2.367 1.255 1.119 H 2.315 -1.454 0.223 H 3.772 -0.780 1.000 H 3.910 -2.209 0.113 H 3.146 -0.876 -1.946 H 4.718 -0.303 -1.333 H 3.816 1.772 -0.842 H 2.817 1.384 -2.166 H 0.317 0.987 -1.607 H -2.152 0.715 2.525 H -4.514 0.152 2.422 H -5.532 -0.303 0.236 H -1.653 -0.099 -1.737 H 3.295 1.649 1.290[\XYZ]

[V2000] ChemNLP 3D 34 35 0 0 0 0 0 0 0 0999 V2000 3.4247 -1.2053 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6671 -0.3711 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0489 1.0694 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8843 1.2270 -0.1811 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5566 0.9049 -0.5386 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2929 0.5821 0.4994 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7478 0.2886 0.3132 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4683 0.3431 1.5612 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8217 -0.0927 1.6034 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4241 -0.2868 0.3865 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6746 -0.4170 -0.8129 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4670 -0.8120 -2.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6324 -1.1304 -3.0975 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2097 -1.8618 -1.8256 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0545 0.2428 -2.4648 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3003 -0.1848 -0.8342 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1734 0.6180 1.7701 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4503 1.0007 2.1012 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1313 1.1228 3.3627 C 0 0 0 0 0 2 0 0 0 0 0 0 2.7932 1.0972 4.3055 N 0 0 0 0 0 1 0 0 0 0 0 0 2.3674 1.2553 1.1194 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 -1.4536 0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7716 -0.7799 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9099 -2.2086 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 -0.8759 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7185 -0.3025 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8158 1.7722 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8166 1.3843 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 0.9866 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 0.7146 2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5145 0.1521 2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5320 -0.3025 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6528 -0.0990 -1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2952 1.6494 1.2904 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 2 25 1 0 2 26 1 0 3 4 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 17 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 16 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 33 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 34 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 34 35 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.424674 -1.205279 0.101954 0 M V30 2 C 3.667105 -0.371063 -1.133697 0 M V30 3 C 3.048877 1.069382 -1.124639 0 M V30 4 C 1.884284 1.227009 -0.181052 0 VAL=3 M V30 5 C 0.556582 0.904942 -0.538576 0 VAL=3 M V30 6 C -0.292904 0.582139 0.499424 0 VAL=3 M V30 7 C -1.747765 0.288631 0.313209 0 VAL=3 M V30 8 C -2.468280 0.343052 1.561162 0 VAL=3 M V30 9 C -3.821687 -0.092673 1.603448 0 VAL=3 M V30 10 C -4.424148 -0.286831 0.386515 0 VAL=3 M V30 11 C -3.674624 -0.416987 -0.812909 0 VAL=3 M V30 12 C -4.466980 -0.812021 -2.066849 0 M V30 13 F -3.632352 -1.130447 -3.097457 0 M V30 14 F -5.209680 -1.861836 -1.825583 0 M V30 15 F -5.054515 0.242819 -2.464783 0 M V30 16 C -2.300282 -0.184832 -0.834168 0 VAL=3 M V30 17 N 0.173395 0.618038 1.770130 0 VAL=2 M V30 18 C 1.450303 1.000735 2.101221 0 VAL=3 M V30 19 C 2.131340 1.122759 3.362653 0 VAL=2 M V30 20 N 2.793174 1.097183 4.305511 0 VAL=1 M V30 21 N 2.367366 1.255263 1.119370 0 M V30 22 H 2.314512 -1.453566 0.222704 0 M V30 23 H 3.771642 -0.779897 0.999706 0 M V30 24 H 3.909890 -2.208596 0.113314 0 M V30 25 H 3.146169 -0.875931 -1.946163 0 M V30 26 H 4.718472 -0.302508 -1.333317 0 M V30 27 H 3.815781 1.772151 -0.841996 0 M V30 28 H 2.816562 1.384282 -2.165608 0 M V30 29 H 0.317470 0.986556 -1.607027 0 M V30 30 H -2.151977 0.714568 2.524514 0 M V30 31 H -4.514493 0.152087 2.422322 0 M V30 32 H -5.531999 -0.302514 0.235936 0 M V30 33 H -1.652756 -0.098997 -1.736570 0 M V30 34 H 3.295189 1.649374 1.290412 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 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 3 27 M V30 10 1 3 28 M V30 11 1 4 5 M V30 12 1 4 21 M V30 13 1 5 6 M V30 14 1 5 29 M V30 15 1 6 7 M V30 16 1 6 17 M V30 17 1 7 8 M V30 18 1 7 16 M V30 19 1 8 9 M V30 20 1 8 30 M V30 21 1 9 10 M V30 22 1 9 31 M V30 23 1 10 11 M V30 24 1 10 32 M V30 25 1 11 12 M V30 26 1 11 16 M V30 27 1 12 13 M V30 28 1 12 14 M V30 29 1 12 15 M V30 30 1 16 33 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 21 M V30 34 1 19 20 M V30 35 1 21 34 M V30 END BOND M V30 END CTAB M END [\V3000]

86d5477f59fe5f47e5dcfb9388be1eae3655a3e3794e6090d9d38ee5feb11d67

[H].[H].[H].[H]C1C([H])C(C2NC(CN)N([H])C(C([H])([H])C([H])([H])C)C2[H])C([H])C(C(F)(F)F)C1[H]

[XYZ] 34 H13 C15 N3 F3 C 3.935 -1.728 -0.502 C 3.189 -0.990 -1.571 C 2.970 0.592 -1.256 C 1.946 0.719 -0.188 C 0.572 0.433 -0.340 C -0.322 0.571 0.747 C -1.741 0.287 0.589 C -2.588 0.305 1.748 C -3.930 -0.003 1.665 C -4.471 -0.310 0.406 C -3.636 -0.332 -0.698 C -4.188 -0.673 -2.086 F -3.764 0.405 -2.986 F -3.774 -1.943 -2.518 F -5.588 -0.638 -2.003 C -2.281 0.003 -0.672 N 0.149 0.901 1.944 C 1.412 1.111 2.078 C 1.831 1.556 3.398 N 2.034 2.048 4.452 N 2.328 1.008 1.063 H 3.460 -1.427 0.544 H 5.079 -1.375 -0.528 H 3.885 -2.916 -0.616 H 2.135 -1.428 -1.715 H 3.775 -1.103 -2.518 H 3.949 0.979 -0.969 H 2.622 1.061 -2.192 H 0.208 0.250 -1.334 H -2.180 0.512 2.745 H -4.591 0.132 2.493 H -5.537 -0.471 0.227 H -1.721 -0.007 -1.586 H 3.262 1.313 1.234[\XYZ]

[V2000] ChemNLP 3D 34 32 0 0 0 0 0 0 0 0999 V2000 3.9352 -1.7284 -0.5020 C 0 0 0 0 0 1 0 0 0 0 0 0 3.1895 -0.9901 -1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9697 0.5916 -1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 0.7193 -0.1879 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5719 0.4333 -0.3398 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3224 0.5713 0.7471 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7407 0.2872 0.5888 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5882 0.3053 1.7480 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9296 -0.0032 1.6649 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4707 -0.3101 0.4064 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6359 -0.3318 -0.6981 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1883 -0.6729 -2.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7637 0.4046 -2.9856 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7742 -1.9427 -2.5185 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5879 -0.6381 -2.0033 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2806 0.0028 -0.6718 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1494 0.9012 1.9445 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4117 1.1109 2.0779 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8307 1.5560 3.3977 C 0 0 0 0 0 2 0 0 0 0 0 0 2.0344 2.0476 4.4521 N 0 0 0 0 0 1 0 0 0 0 0 0 2.3280 1.0081 1.0631 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4596 -1.4270 0.5438 H 0 0 0 0 0 15 0 0 0 0 0 0 5.0792 -1.3747 -0.5278 H 0 0 0 0 0 15 0 0 0 0 0 0 3.8848 -2.9158 -0.6159 H 0 0 0 0 0 15 0 0 0 0 0 0 2.1354 -1.4276 -1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7754 -1.1030 -2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9485 0.9789 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6219 1.0606 -2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2085 0.2503 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 0.5122 2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5909 0.1323 2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5370 -0.4714 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7209 -0.0068 -1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2616 1.3126 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 17 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 16 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 33 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 34 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 34 32 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.935249 -1.728445 -0.501972 0 VAL=1 M V30 2 C 3.189459 -0.990070 -1.570755 0 M V30 3 C 2.969679 0.591571 -1.255607 0 M V30 4 C 1.945925 0.719316 -0.187913 0 VAL=3 M V30 5 C 0.571948 0.433327 -0.339823 0 VAL=3 M V30 6 C -0.322408 0.571296 0.747150 0 VAL=3 M V30 7 C -1.740668 0.287179 0.588775 0 VAL=3 M V30 8 C -2.588162 0.305262 1.747958 0 VAL=3 M V30 9 C -3.929580 -0.003225 1.664881 0 VAL=3 M V30 10 C -4.470665 -0.310147 0.406433 0 VAL=3 M V30 11 C -3.635923 -0.331775 -0.698054 0 VAL=3 M V30 12 C -4.188283 -0.672949 -2.086006 0 M V30 13 F -3.763673 0.404577 -2.985618 0 M V30 14 F -3.774250 -1.942737 -2.518468 0 M V30 15 F -5.587916 -0.638076 -2.003252 0 M V30 16 C -2.280559 0.002826 -0.671812 0 VAL=3 M V30 17 N 0.149358 0.901242 1.944497 0 VAL=2 M V30 18 C 1.411696 1.110906 2.077938 0 VAL=3 M V30 19 C 1.830737 1.556038 3.397670 0 VAL=2 M V30 20 N 2.034407 2.047643 4.452095 0 VAL=1 M V30 21 N 2.328033 1.008137 1.063117 0 M V30 22 H 3.459614 -1.427036 0.543800 0 VAL=-1 M V30 23 H 5.079172 -1.374681 -0.527764 0 VAL=-1 M V30 24 H 3.884849 -2.915765 -0.615934 0 VAL=-1 M V30 25 H 2.135437 -1.427560 -1.715147 0 M V30 26 H 3.775411 -1.103036 -2.518421 0 M V30 27 H 3.948520 0.978885 -0.969149 0 M V30 28 H 2.621863 1.060553 -2.191643 0 M V30 29 H 0.208493 0.250275 -1.334217 0 M V30 30 H -2.179745 0.512177 2.745177 0 M V30 31 H -4.590903 0.132253 2.493386 0 M V30 32 H -5.536956 -0.471393 0.226832 0 M V30 33 H -1.720927 -0.006782 -1.585535 0 M V30 34 H 3.261593 1.312602 1.233949 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 25 M V30 4 1 2 26 M V30 5 1 3 4 M V30 6 1 3 27 M V30 7 1 3 28 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 29 M V30 12 1 6 7 M V30 13 1 6 17 M V30 14 1 7 8 M V30 15 1 7 16 M V30 16 1 8 9 M V30 17 1 8 30 M V30 18 1 9 10 M V30 19 1 9 31 M V30 20 1 10 11 M V30 21 1 10 32 M V30 22 1 11 12 M V30 23 1 11 16 M V30 24 1 12 13 M V30 25 1 12 14 M V30 26 1 12 15 M V30 27 1 16 33 M V30 28 1 17 18 M V30 29 1 18 19 M V30 30 1 18 21 M V30 31 1 19 20 M V30 32 1 21 34 M V30 END BOND M V30 END CTAB M END [\V3000]

c85c0200ba8e242066f9ce1cb0c7442e7c762f272d1fde1ba6b7454f6025e03e

[H]C1C([H])C(C2NC(CN)N([H])C(C([H])([H])C([H])([H])C([H])([H])[H])C2[H])C([H])C(C(F)(F)F)C1[H]

[XYZ] 34 H13 C15 N3 F3 C 4.080 -1.438 -0.060 C 3.421 -0.808 -1.324 C 3.119 0.740 -1.203 C 2.029 0.856 -0.205 C 0.737 0.378 -0.452 C -0.249 0.512 0.555 C -1.651 0.157 0.455 C -2.449 0.067 1.635 C -3.790 -0.378 1.646 C -4.358 -0.564 0.429 C -3.623 -0.379 -0.763 C -4.432 -0.616 -2.075 F -3.624 -0.301 -3.130 F -4.791 -1.956 -2.134 F -5.554 0.236 -2.130 C -2.275 -0.022 -0.826 N 0.109 0.994 1.812 C 1.367 1.242 2.023 C 1.816 1.504 3.357 N 2.169 1.731 4.412 N 2.324 1.244 1.053 H 3.515 -1.205 0.886 H 5.164 -1.030 0.021 H 4.087 -2.588 -0.095 H 2.419 -1.240 -1.589 H 4.096 -0.855 -2.226 H 4.059 1.248 -0.802 H 2.842 1.154 -2.176 H 0.565 -0.150 -1.412 H -2.003 0.171 2.636 H -4.288 -0.521 2.621 H -5.426 -0.910 0.339 H -1.752 0.205 -1.830 H 3.259 1.615 1.348[\XYZ]

[V2000] ChemNLP 3D 34 35 0 0 0 0 0 0 0 0999 V2000 4.0798 -1.4384 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4214 -0.8079 -1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 0.7400 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 0.8556 -0.2050 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7369 0.3783 -0.4525 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2487 0.5123 0.5549 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6506 0.1566 0.4546 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4491 0.0669 1.6350 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7899 -0.3776 1.6462 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3579 -0.5644 0.4289 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6234 -0.3790 -0.7633 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4318 -0.6156 -2.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6239 -0.3009 -3.1297 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7910 -1.9564 -2.1338 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5542 0.2363 -2.1302 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -0.0218 -0.8263 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1092 0.9938 1.8117 N 0 0 0 0 0 2 0 0 0 0 0 0 1.3669 1.2419 2.0227 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8157 1.5037 3.3567 C 0 0 0 0 0 2 0 0 0 0 0 0 2.1688 1.7306 4.4115 N 0 0 0 0 0 1 0 0 0 0 0 0 2.3241 1.2441 1.0529 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5154 -1.2052 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1640 -1.0303 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0871 -2.5876 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 -1.2404 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0962 -0.8549 -2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0590 1.2477 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 1.1535 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 -0.1495 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 0.1713 2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 -0.5211 2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4257 -0.9101 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7518 0.2053 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 1.6145 1.3477 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 2 25 1 0 2 26 1 0 3 4 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 17 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 16 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 33 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 34 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 34 35 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.079751 -1.438388 -0.060197 0 M V30 2 C 3.421440 -0.807909 -1.323916 0 M V30 3 C 3.119328 0.740009 -1.202581 0 M V30 4 C 2.029429 0.855570 -0.205048 0 VAL=3 M V30 5 C 0.736857 0.378307 -0.452500 0 VAL=3 M V30 6 C -0.248676 0.512257 0.554929 0 VAL=3 M V30 7 C -1.650595 0.156558 0.454622 0 VAL=3 M V30 8 C -2.449070 0.066882 1.635022 0 VAL=3 M V30 9 C -3.789892 -0.377592 1.646176 0 VAL=3 M V30 10 C -4.357900 -0.564382 0.428902 0 VAL=3 M V30 11 C -3.623385 -0.378956 -0.763277 0 VAL=3 M V30 12 C -4.431805 -0.615574 -2.074519 0 M V30 13 F -3.623876 -0.300851 -3.129676 0 M V30 14 F -4.791011 -1.956350 -2.133788 0 M V30 15 F -5.554174 0.236313 -2.130209 0 M V30 16 C -2.275029 -0.021760 -0.826282 0 VAL=3 M V30 17 N 0.109163 0.993844 1.811666 0 VAL=2 M V30 18 C 1.366852 1.241863 2.022699 0 VAL=3 M V30 19 C 1.815695 1.503741 3.356661 0 VAL=2 M V30 20 N 2.168825 1.730599 4.411532 0 VAL=1 M V30 21 N 2.324137 1.244132 1.052935 0 M V30 22 H 3.515401 -1.205177 0.885863 0 M V30 23 H 5.163950 -1.030274 0.021280 0 M V30 24 H 4.087102 -2.587620 -0.094504 0 M V30 25 H 2.418558 -1.240361 -1.588859 0 M V30 26 H 4.096188 -0.854861 -2.226109 0 M V30 27 H 4.059037 1.247695 -0.802486 0 M V30 28 H 2.842059 1.153547 -2.176429 0 M V30 29 H 0.564612 -0.149537 -1.411808 0 M V30 30 H -2.003015 0.171273 2.636129 0 M V30 31 H -4.287525 -0.521102 2.620748 0 M V30 32 H -5.425701 -0.910110 0.339387 0 M V30 33 H -1.751811 0.205315 -1.829662 0 M V30 34 H 3.259094 1.614502 1.347728 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 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 3 27 M V30 10 1 3 28 M V30 11 1 4 5 M V30 12 1 4 21 M V30 13 1 5 6 M V30 14 1 5 29 M V30 15 1 6 7 M V30 16 1 6 17 M V30 17 1 7 8 M V30 18 1 7 16 M V30 19 1 8 9 M V30 20 1 8 30 M V30 21 1 9 10 M V30 22 1 9 31 M V30 23 1 10 11 M V30 24 1 10 32 M V30 25 1 11 12 M V30 26 1 11 16 M V30 27 1 12 13 M V30 28 1 12 14 M V30 29 1 12 15 M V30 30 1 16 33 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 21 M V30 34 1 19 20 M V30 35 1 21 34 M V30 END BOND M V30 END CTAB M END [\V3000]

fe90bdfde675535f7b6dea2ae20ae4db339391d92d6c80d1f458a2afd699be1d

[H]C1C([H])C(C2NC(CN)N([H])C(C([H])([H])C([H])([H])C([H])([H])[H])C2[H])C([H])C(C(F)(F)F)C1[H]

[XYZ] 34 H13 C15 N3 F3 C 4.322 -1.135 -0.099 C 3.435 -0.737 -1.333 C 3.056 0.791 -1.167 C 1.915 0.931 -0.209 C 0.607 0.716 -0.515 C -0.280 0.651 0.567 C -1.687 0.486 0.386 C -2.527 0.834 1.495 C -3.921 0.684 1.493 C -4.483 0.078 0.306 C -3.685 -0.193 -0.828 C -4.408 -0.870 -2.024 F -4.035 -0.204 -3.194 F -4.056 -2.160 -2.174 F -5.781 -0.793 -1.910 C -2.317 0.035 -0.789 N 0.164 0.738 1.885 C 1.443 0.902 2.064 C 1.909 0.948 3.444 N 2.243 1.015 4.556 N 2.356 0.976 1.066 H 3.761 -1.215 0.816 H 5.127 -0.384 0.042 H 4.818 -2.118 -0.329 H 2.574 -1.380 -1.397 H 3.959 -0.854 -2.301 H 3.951 1.312 -0.775 H 2.801 1.203 -2.142 H 0.244 0.687 -1.541 H -2.024 1.227 2.400 H -4.515 1.117 2.330 H -5.539 -0.085 0.287 H -1.736 -0.195 -1.671 H 3.352 1.033 1.375[\XYZ]

[V2000] ChemNLP 3D 34 35 0 0 0 0 0 0 0 0999 V2000 4.3219 -1.1354 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4354 -0.7375 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0563 0.7914 -1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9154 0.9309 -0.2091 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6074 0.7157 -0.5154 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2804 0.6509 0.5672 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6865 0.4861 0.3859 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5267 0.8341 1.4947 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9214 0.6841 1.4935 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4835 0.0779 0.3056 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6855 -0.1931 -0.8276 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4081 -0.8700 -2.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0346 -0.2044 -3.1935 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 -2.1599 -2.1741 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7809 -0.7931 -1.9095 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 0.0347 -0.7891 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1644 0.7384 1.8849 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4433 0.9021 2.0635 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9094 0.9479 3.4444 C 0 0 0 0 0 2 0 0 0 0 0 0 2.2430 1.0149 4.5560 N 0 0 0 0 0 1 0 0 0 0 0 0 2.3563 0.9760 1.0656 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 -1.2148 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1271 -0.3838 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8176 -2.1183 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 -1.3803 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9588 -0.8539 -2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9511 1.3119 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8011 1.2032 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 0.6866 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0241 1.2269 2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5151 1.1166 2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5385 -0.0854 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7355 -0.1949 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3521 1.0327 1.3745 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 2 25 1 0 2 26 1 0 3 4 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 17 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 16 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 33 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 34 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 34 35 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.321937 -1.135369 -0.099198 0 M V30 2 C 3.435406 -0.737481 -1.333409 0 M V30 3 C 3.056285 0.791416 -1.166600 0 M V30 4 C 1.915398 0.930901 -0.209074 0 VAL=3 M V30 5 C 0.607436 0.715658 -0.515400 0 VAL=3 M V30 6 C -0.280400 0.650875 0.567167 0 VAL=3 M V30 7 C -1.686548 0.486110 0.385920 0 VAL=3 M V30 8 C -2.526694 0.834107 1.494677 0 VAL=3 M V30 9 C -3.921393 0.684102 1.493488 0 VAL=3 M V30 10 C -4.483487 0.077893 0.305613 0 VAL=3 M V30 11 C -3.685492 -0.193096 -0.827577 0 VAL=3 M V30 12 C -4.408149 -0.869983 -2.024182 0 M V30 13 F -4.034607 -0.204381 -3.193503 0 M V30 14 F -4.055670 -2.159868 -2.174085 0 M V30 15 F -5.780946 -0.793141 -1.909520 0 M V30 16 C -2.317015 0.034723 -0.789083 0 VAL=3 M V30 17 N 0.164419 0.738430 1.884858 0 VAL=2 M V30 18 C 1.443292 0.902065 2.063546 0 VAL=3 M V30 19 C 1.909404 0.947890 3.444423 0 VAL=2 M V30 20 N 2.242973 1.014902 4.556019 0 VAL=1 M V30 21 N 2.356308 0.975996 1.065644 0 M V30 22 H 3.761464 -1.214802 0.816136 0 M V30 23 H 5.127143 -0.383769 0.041838 0 M V30 24 H 4.817623 -2.118282 -0.329357 0 M V30 25 H 2.573712 -1.380292 -1.397491 0 M V30 26 H 3.958805 -0.853872 -2.301407 0 M V30 27 H 3.951142 1.311922 -0.774686 0 M V30 28 H 2.801136 1.203248 -2.141632 0 M V30 29 H 0.244419 0.686646 -1.541093 0 M V30 30 H -2.024134 1.226914 2.400427 0 M V30 31 H -4.515063 1.116564 2.329799 0 M V30 32 H -5.538537 -0.085413 0.287347 0 M V30 33 H -1.735500 -0.194910 -1.670833 0 M V30 34 H 3.352083 1.032734 1.374524 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 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 3 27 M V30 10 1 3 28 M V30 11 1 4 5 M V30 12 1 4 21 M V30 13 1 5 6 M V30 14 1 5 29 M V30 15 1 6 7 M V30 16 1 6 17 M V30 17 1 7 8 M V30 18 1 7 16 M V30 19 1 8 9 M V30 20 1 8 30 M V30 21 1 9 10 M V30 22 1 9 31 M V30 23 1 10 11 M V30 24 1 10 32 M V30 25 1 11 12 M V30 26 1 11 16 M V30 27 1 12 13 M V30 28 1 12 14 M V30 29 1 12 15 M V30 30 1 16 33 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 21 M V30 34 1 19 20 M V30 35 1 21 34 M V30 END BOND M V30 END CTAB M END [\V3000]

7b06c0441ea7dbdd4dcaaf62beff4a636cd385f30d12a757e66708d65ce1c927

[H]C1C([H])C(C2NC(CN)N([H])C(C([H])([H])C([H])([H])C([H])([H])[H])C2[H])C([H])C(C(F)(F)F)C1[H]

[XYZ] 34 H13 C15 N3 F3 C 2.923 0.983 -2.336 C 3.823 0.277 -1.328 C 3.091 -0.867 -0.589 C 2.000 -0.330 0.271 C 0.659 -0.355 -0.046 C -0.283 0.224 0.822 C -1.713 0.256 0.582 C -2.561 0.830 1.547 C -3.928 0.874 1.350 C -4.485 0.351 0.189 C -3.655 -0.220 -0.774 C -4.239 -0.770 -2.057 F -5.489 -1.187 -1.885 F -4.242 0.166 -3.010 F -3.512 -1.798 -2.506 C -2.283 -0.270 -0.588 N 0.146 0.800 1.969 C 1.416 0.815 2.253 C 1.881 1.421 3.463 N 2.267 1.905 4.430 N 2.350 0.269 1.431 H 3.494 1.750 -2.858 H 2.542 0.275 -3.073 H 2.077 1.458 -1.838 H 4.682 -0.161 -1.842 H 4.199 0.993 -0.591 H 3.815 -1.400 0.032 H 2.673 -1.565 -1.318 H 0.350 -0.831 -0.967 H -2.127 1.237 2.453 H -4.569 1.317 2.103 H -5.556 0.378 0.027 H -1.668 -0.720 -1.357 H 3.327 0.310 1.703[\XYZ]

[V2000] ChemNLP 3D 34 35 0 0 0 0 0 0 0 0999 V2000 2.9230 0.9830 -2.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8227 0.2768 -1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 -0.8666 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 -0.3303 0.2707 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6588 -0.3555 -0.0457 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2825 0.2236 0.8216 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7126 0.2556 0.5825 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5610 0.8301 1.5472 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9285 0.8738 1.3500 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4847 0.3506 0.1889 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6547 -0.2202 -0.7743 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2389 -0.7700 -2.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4894 -1.1868 -1.8855 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2423 0.1658 -3.0101 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 -1.7978 -2.5056 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2834 -0.2696 -0.5877 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1462 0.7999 1.9693 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4161 0.8150 2.2526 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8812 1.4210 3.4628 C 0 0 0 0 0 2 0 0 0 0 0 0 2.2668 1.9053 4.4300 N 0 0 0 0 0 1 0 0 0 0 0 0 2.3504 0.2694 1.4313 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4939 1.7504 -2.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5424 0.2751 -3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 1.4577 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6815 -0.1613 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 0.9932 -0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 -1.4004 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6728 -1.5647 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3504 -0.8308 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1271 1.2374 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5687 1.3173 2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5558 0.3783 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 -0.7204 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3267 0.3100 1.7028 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 2 25 1 0 2 26 1 0 3 4 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 17 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 16 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 33 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 34 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 34 35 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.923017 0.983029 -2.336312 0 M V30 2 C 3.822667 0.276819 -1.327909 0 M V30 3 C 3.090546 -0.866626 -0.589316 0 M V30 4 C 1.999630 -0.330337 0.270672 0 VAL=3 M V30 5 C 0.658809 -0.355476 -0.045685 0 VAL=3 M V30 6 C -0.282534 0.223566 0.821648 0 VAL=3 M V30 7 C -1.712586 0.255569 0.582482 0 VAL=3 M V30 8 C -2.560978 0.830114 1.547162 0 VAL=3 M V30 9 C -3.928488 0.873824 1.349987 0 VAL=3 M V30 10 C -4.484680 0.350550 0.188930 0 VAL=3 M V30 11 C -3.654717 -0.220152 -0.774306 0 VAL=3 M V30 12 C -4.238879 -0.769998 -2.056699 0 M V30 13 F -5.489353 -1.186782 -1.885465 0 M V30 14 F -4.242262 0.165780 -3.010095 0 M V30 15 F -3.512194 -1.797764 -2.505639 0 M V30 16 C -2.283354 -0.269609 -0.587687 0 VAL=3 M V30 17 N 0.146171 0.799867 1.969311 0 VAL=2 M V30 18 C 1.416125 0.814955 2.252575 0 VAL=3 M V30 19 C 1.881199 1.421027 3.462794 0 VAL=2 M V30 20 N 2.266826 1.905252 4.430015 0 VAL=1 M V30 21 N 2.350438 0.269350 1.431335 0 M V30 22 H 3.493913 1.750397 -2.857662 0 M V30 23 H 2.542436 0.275117 -3.072711 0 M V30 24 H 2.076926 1.457659 -1.838007 0 M V30 25 H 4.681523 -0.161256 -1.842308 0 M V30 26 H 4.199205 0.993227 -0.591257 0 M V30 27 H 3.814669 -1.400407 0.032126 0 M V30 28 H 2.672813 -1.564701 -1.317950 0 M V30 29 H 0.350368 -0.830802 -0.966877 0 M V30 30 H -2.127099 1.237403 2.452901 0 M V30 31 H -4.568723 1.317270 2.103126 0 M V30 32 H -5.555783 0.378346 0.026786 0 M V30 33 H -1.668486 -0.720411 -1.357444 0 M V30 34 H 3.326728 0.310033 1.702777 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 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 3 27 M V30 10 1 3 28 M V30 11 1 4 5 M V30 12 1 4 21 M V30 13 1 5 6 M V30 14 1 5 29 M V30 15 1 6 7 M V30 16 1 6 17 M V30 17 1 7 8 M V30 18 1 7 16 M V30 19 1 8 9 M V30 20 1 8 30 M V30 21 1 9 10 M V30 22 1 9 31 M V30 23 1 10 11 M V30 24 1 10 32 M V30 25 1 11 12 M V30 26 1 11 16 M V30 27 1 12 13 M V30 28 1 12 14 M V30 29 1 12 15 M V30 30 1 16 33 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 21 M V30 34 1 19 20 M V30 35 1 21 34 M V30 END BOND M V30 END CTAB M END [\V3000]

a0ad0f5239dd388e4934f07efb01d23a14de710549f61b756e6b7a96d466cc43

[H]C1C([H])C(C2NC(CN)N([H])C(C([H])([H])C([H])([H])C([H])([H])[H])C2[H])C([H])C(C(F)(F)F)C1[H]

[XYZ] 34 H13 C15 N3 F3 C 2.417 0.739 -2.388 C 3.506 0.025 -1.595 C 3.008 -0.999 -0.584 C 2.009 -0.381 0.376 C 0.716 -0.909 0.542 C -0.330 -0.214 1.224 C -1.753 -0.263 0.927 C -2.545 0.386 1.862 C -3.835 0.701 1.496 C -4.404 0.425 0.206 C -3.541 -0.173 -0.747 C -3.998 -0.564 -2.212 F -5.167 -1.198 -2.065 F -4.229 0.659 -2.943 F -3.188 -1.390 -2.796 C -2.239 -0.478 -0.372 N 0.171 0.729 2.047 C 1.367 1.083 2.055 C 1.617 1.773 3.208 N 2.056 2.223 4.152 N 2.326 0.755 1.101 H 3.019 1.194 -3.287 H 1.650 0.097 -2.731 H 1.995 1.636 -1.914 H 4.199 -0.491 -2.299 H 4.019 0.762 -0.972 H 3.718 -1.343 0.036 H 2.655 -1.847 -1.127 H 0.466 -1.843 -0.025 H -2.141 0.674 2.862 H -4.456 1.124 2.277 H -5.366 0.527 -0.173 H -1.573 -0.983 -1.159 H 3.267 1.209 1.168[\XYZ]

[V2000] ChemNLP 3D 34 35 0 0 0 0 0 0 0 0999 V2000 2.4174 0.7392 -2.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5061 0.0248 -1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 -0.9991 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 -0.3805 0.3758 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7164 -0.9092 0.5419 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3300 -0.2143 1.2236 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7532 -0.2633 0.9269 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5447 0.3857 1.8622 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8352 0.7012 1.4961 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4042 0.4250 0.2061 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5413 -0.1733 -0.7465 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9982 -0.5639 -2.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1673 -1.1979 -2.0646 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2294 0.6589 -2.9425 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 -1.3903 -2.7959 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2385 -0.4776 -0.3719 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1713 0.7286 2.0474 N 0 0 0 0 0 2 0 0 0 0 0 0 1.3673 1.0831 2.0549 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6174 1.7734 3.2079 C 0 0 0 0 0 2 0 0 0 0 0 0 2.0564 2.2234 4.1515 N 0 0 0 0 0 1 0 0 0 0 0 0 2.3260 0.7551 1.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0192 1.1941 -3.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6504 0.0971 -2.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 1.6362 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1986 -0.4907 -2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0195 0.7617 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 -1.3433 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6547 -1.8468 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4659 -1.8430 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 0.6741 2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4563 1.1236 2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3657 0.5266 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5726 -0.9830 -1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2669 1.2091 1.1680 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 2 25 1 0 2 26 1 0 3 4 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 17 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 16 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 33 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 34 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 34 35 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.417440 0.739162 -2.387934 0 M V30 2 C 3.506070 0.024844 -1.595337 0 M V30 3 C 3.008374 -0.999142 -0.584081 0 M V30 4 C 2.009113 -0.380533 0.375753 0 VAL=3 M V30 5 C 0.716383 -0.909196 0.541875 0 VAL=3 M V30 6 C -0.329963 -0.214316 1.223552 0 VAL=3 M V30 7 C -1.753167 -0.263308 0.926858 0 VAL=3 M V30 8 C -2.544672 0.385745 1.862165 0 VAL=3 M V30 9 C -3.835177 0.701151 1.496127 0 VAL=3 M V30 10 C -4.404248 0.425005 0.206114 0 VAL=3 M V30 11 C -3.541270 -0.173255 -0.746517 0 VAL=3 M V30 12 C -3.998163 -0.563867 -2.211920 0 M V30 13 F -5.167308 -1.197876 -2.064581 0 M V30 14 F -4.229421 0.658943 -2.942504 0 M V30 15 F -3.187503 -1.390331 -2.795898 0 M V30 16 C -2.238537 -0.477630 -0.371880 0 VAL=3 M V30 17 N 0.171322 0.728572 2.047396 0 VAL=2 M V30 18 C 1.367288 1.083129 2.054875 0 VAL=3 M V30 19 C 1.617434 1.773366 3.207902 0 VAL=2 M V30 20 N 2.056386 2.223404 4.151539 0 VAL=1 M V30 21 N 2.326019 0.755051 1.100981 0 M V30 22 H 3.019152 1.194108 -3.286971 0 M V30 23 H 1.650361 0.097097 -2.731212 0 M V30 24 H 1.994945 1.636213 -1.913709 0 M V30 25 H 4.198578 -0.490696 -2.299391 0 M V30 26 H 4.019478 0.761676 -0.972011 0 M V30 27 H 3.718085 -1.343257 0.035901 0 M V30 28 H 2.654678 -1.846759 -1.126728 0 M V30 29 H 0.465908 -1.843008 -0.025058 0 M V30 30 H -2.141066 0.674057 2.862040 0 M V30 31 H -4.456339 1.123589 2.276593 0 M V30 32 H -5.365710 0.526577 -0.172586 0 M V30 33 H -1.572604 -0.982987 -1.159417 0 M V30 34 H 3.266924 1.209144 1.168011 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 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 3 27 M V30 10 1 3 28 M V30 11 1 4 5 M V30 12 1 4 21 M V30 13 1 5 6 M V30 14 1 5 29 M V30 15 1 6 7 M V30 16 1 6 17 M V30 17 1 7 8 M V30 18 1 7 16 M V30 19 1 8 9 M V30 20 1 8 30 M V30 21 1 9 10 M V30 22 1 9 31 M V30 23 1 10 11 M V30 24 1 10 32 M V30 25 1 11 12 M V30 26 1 11 16 M V30 27 1 12 13 M V30 28 1 12 14 M V30 29 1 12 15 M V30 30 1 16 33 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 21 M V30 34 1 19 20 M V30 35 1 21 34 M V30 END BOND M V30 END CTAB M END [\V3000]

a03190a1460470ea7ffe5c768f508a762226a423211d7c0d64b5f6d93ee38e28

[H]C1C([H])C(C2NC(CN)N([H])C(C([H])([H])C([H])([H])C([H])([H])[H])C2[H])C([H])C(C(F)(F)F)C1[H]

[XYZ] 34 H13 C15 N3 F3 C 4.040 1.293 -2.544 C 4.016 0.813 -1.016 C 3.384 -0.593 -0.616 C 2.141 -0.410 0.301 C 0.837 -0.481 -0.085 C -0.240 0.017 0.682 C -1.598 0.223 0.322 C -2.270 1.226 1.051 C -3.554 1.640 0.857 C -4.200 0.955 -0.164 C -3.683 -0.226 -0.809 C -4.599 -0.879 -1.899 F -5.536 -1.639 -1.365 F -5.315 -0.117 -2.599 F -3.837 -1.627 -2.670 C -2.279 -0.531 -0.668 N 0.181 0.344 1.957 C 1.432 0.489 2.344 C 1.561 1.120 3.601 N 1.664 1.794 4.531 N 2.454 0.063 1.592 H 3.713 0.504 -3.197 H 3.178 1.974 -2.473 H 4.981 1.663 -2.821 H 5.076 0.809 -0.672 H 3.479 1.624 -0.505 H 4.180 -1.227 -0.216 H 3.118 -1.081 -1.510 H 0.518 -0.847 -1.064 H -1.726 1.470 2.025 H -3.956 2.505 1.389 H -5.286 0.943 -0.239 H -1.714 -1.288 -1.241 H 3.437 0.243 1.788[\XYZ]

[V2000] ChemNLP 3D 34 35 0 0 0 0 0 0 0 0999 V2000 4.0402 1.2930 -2.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 0.8130 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3837 -0.5934 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -0.4098 0.3013 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8374 -0.4808 -0.0850 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2402 0.0171 0.6824 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5979 0.2227 0.3219 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2702 1.2264 1.0509 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5541 1.6395 0.8566 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2003 0.9553 -0.1645 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6835 -0.2256 -0.8093 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5992 -0.8791 -1.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5358 -1.6391 -1.3653 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3146 -0.1172 -2.5986 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 -1.6269 -2.6704 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2789 -0.5315 -0.6679 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1808 0.3445 1.9573 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4316 0.4886 2.3442 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5611 1.1199 3.6010 C 0 0 0 0 0 2 0 0 0 0 0 0 1.6644 1.7939 4.5306 N 0 0 0 0 0 1 0 0 0 0 0 0 2.4543 0.0625 1.5924 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 0.5040 -3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1781 1.9744 -2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9810 1.6634 -2.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0764 0.8095 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 1.6236 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1796 -1.2270 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 -1.0808 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5183 -0.8467 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 1.4700 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9564 2.5048 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2863 0.9432 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 -1.2876 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4372 0.2432 1.7882 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 2 25 1 0 2 26 1 0 3 4 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 17 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 16 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 33 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 34 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 34 35 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.040153 1.293005 -2.544392 0 M V30 2 C 4.016034 0.813004 -1.016371 0 M V30 3 C 3.383714 -0.593446 -0.615776 0 M V30 4 C 2.141286 -0.409784 0.301301 0 VAL=3 M V30 5 C 0.837418 -0.480823 -0.084983 0 VAL=3 M V30 6 C -0.240162 0.017144 0.682365 0 VAL=3 M V30 7 C -1.597890 0.222708 0.321899 0 VAL=3 M V30 8 C -2.270163 1.226371 1.050921 0 VAL=3 M V30 9 C -3.554056 1.639507 0.856562 0 VAL=3 M V30 10 C -4.200268 0.955343 -0.164461 0 VAL=3 M V30 11 C -3.683455 -0.225600 -0.809274 0 VAL=3 M V30 12 C -4.599200 -0.879122 -1.899495 0 M V30 13 F -5.535806 -1.639057 -1.365306 0 M V30 14 F -5.314590 -0.117150 -2.598630 0 M V30 15 F -3.837189 -1.626911 -2.670386 0 M V30 16 C -2.278861 -0.531482 -0.667868 0 VAL=3 M V30 17 N 0.180847 0.344452 1.957328 0 VAL=2 M V30 18 C 1.431624 0.488592 2.344247 0 VAL=3 M V30 19 C 1.561074 1.119874 3.601012 0 VAL=2 M V30 20 N 1.664377 1.793879 4.530631 0 VAL=1 M V30 21 N 2.454276 0.062511 1.592442 0 M V30 22 H 3.713073 0.504037 -3.197201 0 M V30 23 H 3.178125 1.974442 -2.473251 0 M V30 24 H 4.981001 1.663416 -2.820981 0 M V30 25 H 5.076394 0.809488 -0.672042 0 M V30 26 H 3.479274 1.623636 -0.505467 0 M V30 27 H 4.179555 -1.227022 -0.216005 0 M V30 28 H 3.118075 -1.080806 -1.510474 0 M V30 29 H 0.518320 -0.846681 -1.063521 0 M V30 30 H -1.726364 1.470044 2.024890 0 M V30 31 H -3.956387 2.504821 1.388617 0 M V30 32 H -5.286293 0.943238 -0.238969 0 M V30 33 H -1.714089 -1.287637 -1.241388 0 M V30 34 H 3.437248 0.243243 1.788191 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 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 3 27 M V30 10 1 3 28 M V30 11 1 4 5 M V30 12 1 4 21 M V30 13 1 5 6 M V30 14 1 5 29 M V30 15 1 6 7 M V30 16 1 6 17 M V30 17 1 7 8 M V30 18 1 7 16 M V30 19 1 8 9 M V30 20 1 8 30 M V30 21 1 9 10 M V30 22 1 9 31 M V30 23 1 10 11 M V30 24 1 10 32 M V30 25 1 11 12 M V30 26 1 11 16 M V30 27 1 12 13 M V30 28 1 12 14 M V30 29 1 12 15 M V30 30 1 16 33 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 21 M V30 34 1 19 20 M V30 35 1 21 34 M V30 END BOND M V30 END CTAB M END [\V3000]

2d5d7dc2139f6419b32378e686e31ff97c8ad27175c03647776692e21afe0027

[H]C1C([H])C(C2NC(CN)N([H])C(C([H])([H])C([H])([H])C([H])([H])[H])C2[H])C([H])C(C(F)(F)F)C1[H]

[XYZ] 34 H13 C15 N3 F3 C 2.522 1.123 -1.840 C 3.643 0.407 -1.158 C 3.281 -0.969 -0.393 C 2.194 -0.661 0.500 C 0.856 -0.751 0.058 C -0.173 -0.274 0.812 C -1.624 -0.281 0.662 C -2.403 0.346 1.626 C -3.770 0.493 1.456 C -4.326 -0.052 0.326 C -3.515 -0.447 -0.786 C -4.270 -0.463 -2.071 F -5.555 -0.509 -1.858 F -4.065 0.526 -2.895 F -3.789 -1.556 -2.783 C -2.182 -0.658 -0.545 N 0.168 0.647 1.778 C 1.397 0.859 2.145 C 1.666 1.863 3.080 N 1.873 2.891 3.514 N 2.415 0.153 1.578 H 2.961 1.475 -2.747 H 1.868 0.311 -2.151 H 2.097 1.911 -1.259 H 4.150 -0.171 -1.923 H 4.206 0.976 -0.511 H 4.199 -1.453 0.015 H 2.895 -1.745 -1.104 H 0.532 -1.338 -0.805 H -2.006 0.808 2.534 H -4.474 0.771 2.243 H -5.362 0.092 0.042 H -1.506 -1.092 -1.283 H 3.300 0.366 2.007[\XYZ]

[V2000] ChemNLP 3D 34 35 0 0 0 0 0 0 0 0999 V2000 2.5223 1.1230 -1.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6430 0.4069 -1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 -0.9689 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 -0.6608 0.5002 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8564 -0.7510 0.0578 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1727 -0.2744 0.8118 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6237 -0.2807 0.6620 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4033 0.3463 1.6258 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7697 0.4925 1.4563 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3259 -0.0518 0.3259 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5146 -0.4465 -0.7856 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2698 -0.4631 -2.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5553 -0.5091 -1.8576 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0652 0.5262 -2.8946 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 -1.5555 -2.7829 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 -0.6576 -0.5451 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1677 0.6469 1.7780 N 0 0 0 0 0 2 0 0 0 0 0 0 1.3974 0.8590 2.1450 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6659 1.8627 3.0801 C 0 0 0 0 0 2 0 0 0 0 0 0 1.8725 2.8910 3.5138 N 0 0 0 0 0 1 0 0 0 0 0 0 2.4152 0.1527 1.5784 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9609 1.4747 -2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8684 0.3110 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 1.9109 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1503 -0.1706 -1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 0.9764 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1994 -1.4525 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8952 -1.7448 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 -1.3381 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0057 0.8076 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4741 0.7712 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3618 0.0924 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 -1.0916 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 0.3662 2.0074 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 2 25 1 0 2 26 1 0 3 4 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 17 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 16 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 33 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 34 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 34 35 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.522347 1.122995 -1.839937 0 M V30 2 C 3.642976 0.406877 -1.157828 0 M V30 3 C 3.281152 -0.968864 -0.392772 0 M V30 4 C 2.194244 -0.660779 0.500207 0 VAL=3 M V30 5 C 0.856375 -0.750987 0.057821 0 VAL=3 M V30 6 C -0.172734 -0.274441 0.811838 0 VAL=3 M V30 7 C -1.623699 -0.280672 0.662019 0 VAL=3 M V30 8 C -2.403253 0.346295 1.625761 0 VAL=3 M V30 9 C -3.769701 0.492513 1.456284 0 VAL=3 M V30 10 C -4.325921 -0.051840 0.325882 0 VAL=3 M V30 11 C -3.514595 -0.446539 -0.785551 0 VAL=3 M V30 12 C -4.269817 -0.463121 -2.070557 0 M V30 13 F -5.555254 -0.509149 -1.857590 0 M V30 14 F -4.065248 0.526151 -2.894620 0 M V30 15 F -3.788907 -1.555549 -2.782866 0 M V30 16 C -2.182044 -0.657556 -0.545135 0 VAL=3 M V30 17 N 0.167702 0.646921 1.778031 0 VAL=2 M V30 18 C 1.397364 0.858988 2.145007 0 VAL=3 M V30 19 C 1.665861 1.862738 3.080149 0 VAL=2 M V30 20 N 1.872544 2.891038 3.513800 0 VAL=1 M V30 21 N 2.415192 0.152750 1.578450 0 M V30 22 H 2.960895 1.474740 -2.747100 0 M V30 23 H 1.868427 0.311028 -2.151382 0 M V30 24 H 2.096718 1.910929 -1.259376 0 M V30 25 H 4.150253 -0.170611 -1.922841 0 M V30 26 H 4.205672 0.976405 -0.510610 0 M V30 27 H 4.199434 -1.452517 0.015334 0 M V30 28 H 2.895153 -1.744769 -1.103964 0 M V30 29 H 0.532320 -1.338102 -0.804905 0 M V30 30 H -2.005702 0.807578 2.533627 0 M V30 31 H -4.474062 0.771244 2.242632 0 M V30 32 H -5.361785 0.092425 0.042476 0 M V30 33 H -1.505874 -1.091594 -1.283098 0 M V30 34 H 3.299867 0.366174 2.007397 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 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 3 27 M V30 10 1 3 28 M V30 11 1 4 5 M V30 12 1 4 21 M V30 13 1 5 6 M V30 14 1 5 29 M V30 15 1 6 7 M V30 16 1 6 17 M V30 17 1 7 8 M V30 18 1 7 16 M V30 19 1 8 9 M V30 20 1 8 30 M V30 21 1 9 10 M V30 22 1 9 31 M V30 23 1 10 11 M V30 24 1 10 32 M V30 25 1 11 12 M V30 26 1 11 16 M V30 27 1 12 13 M V30 28 1 12 14 M V30 29 1 12 15 M V30 30 1 16 33 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 21 M V30 34 1 19 20 M V30 35 1 21 34 M V30 END BOND M V30 END CTAB M END [\V3000]

9b9d90f8f1cdc510ea19afd3425922ac78c642f81b075ef965033fa6724172d5

[H]C1C([H])C(C2NC(CN)N([H])C(C([H])([H])C([H])([H])C([H])([H])[H])C2[H])C([H])C(C(F)(F)F)C1[H]

[XYZ] 34 H13 C15 N3 F3 C 2.898 1.318 -2.200 C 3.753 0.483 -1.289 C 2.920 -0.770 -0.749 C 1.869 -0.378 0.173 C 0.517 -0.348 -0.076 C -0.357 0.149 0.953 C -1.812 0.186 0.736 C -2.696 0.812 1.650 C -4.058 0.849 1.379 C -4.539 0.268 0.243 C -3.667 -0.211 -0.778 C -4.147 -0.818 -2.097 F -5.633 -0.633 -2.137 F -3.474 -0.071 -3.245 F -3.768 -2.214 -2.134 C -2.359 -0.227 -0.497 N 0.159 0.628 2.091 C 1.466 0.670 2.298 C 2.072 1.386 3.391 N 2.570 2.121 4.204 N 2.296 0.094 1.371 H 3.441 2.109 -2.679 H 2.434 0.606 -2.918 H 2.007 1.772 -1.674 H 4.637 0.105 -1.865 H 4.157 1.124 -0.470 H 3.655 -1.433 -0.196 H 2.533 -1.263 -1.678 H 0.134 -0.625 -1.096 H -2.307 1.396 2.513 H -4.722 1.286 2.117 H -5.651 0.253 0.067 H -1.631 -0.605 -1.203 H 3.321 0.221 1.521[\XYZ]

[V2000] ChemNLP 3D 34 35 0 0 0 0 0 0 0 0999 V2000 2.8980 1.3184 -2.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 0.4827 -1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9202 -0.7703 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 -0.3782 0.1735 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5169 -0.3479 -0.0763 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3573 0.1488 0.9528 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8120 0.1858 0.7364 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6957 0.8121 1.6498 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0583 0.8494 1.3787 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5388 0.2684 0.2434 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6672 -0.2111 -0.7777 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1467 -0.8182 -2.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6333 -0.6334 -2.1372 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 -0.0715 -3.2453 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7682 -2.2137 -2.1345 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3587 -0.2270 -0.4965 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1591 0.6276 2.0913 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4662 0.6701 2.2976 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0718 1.3860 3.3909 C 0 0 0 0 0 2 0 0 0 0 0 0 2.5703 2.1213 4.2037 N 0 0 0 0 0 1 0 0 0 0 0 0 2.2963 0.0940 1.3712 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 2.1089 -2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 0.6065 -2.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 1.7719 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6365 0.1053 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1568 1.1240 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 -1.4332 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5332 -1.2631 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -0.6247 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 1.3958 2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7219 1.2860 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6513 0.2531 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 -0.6051 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3206 0.2205 1.5211 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 2 25 1 0 2 26 1 0 3 4 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 17 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 16 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 33 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 34 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 34 35 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.898011 1.318425 -2.200462 0 M V30 2 C 3.753034 0.482727 -1.289116 0 M V30 3 C 2.920250 -0.770339 -0.749466 0 M V30 4 C 1.869130 -0.378162 0.173482 0 VAL=3 M V30 5 C 0.516894 -0.347901 -0.076301 0 VAL=3 M V30 6 C -0.357348 0.148785 0.952768 0 VAL=3 M V30 7 C -1.811984 0.185763 0.736416 0 VAL=3 M V30 8 C -2.695719 0.812064 1.649828 0 VAL=3 M V30 9 C -4.058251 0.849356 1.378742 0 VAL=3 M V30 10 C -4.538783 0.268423 0.243431 0 VAL=3 M V30 11 C -3.667194 -0.211142 -0.777665 0 VAL=3 M V30 12 C -4.146742 -0.818237 -2.097343 0 M V30 13 F -5.633291 -0.633399 -2.137221 0 M V30 14 F -3.473907 -0.071451 -3.245324 0 M V30 15 F -3.768203 -2.213709 -2.134489 0 M V30 16 C -2.358736 -0.226971 -0.496505 0 VAL=3 M V30 17 N 0.159113 0.627563 2.091261 0 VAL=2 M V30 18 C 1.466194 0.670069 2.297602 0 VAL=3 M V30 19 C 2.071779 1.385967 3.390925 0 VAL=2 M V30 20 N 2.570289 2.121280 4.203715 0 VAL=1 M V30 21 N 2.296270 0.093998 1.371206 0 M V30 22 H 3.441470 2.108938 -2.678971 0 M V30 23 H 2.434022 0.606469 -2.918079 0 M V30 24 H 2.007410 1.771911 -1.674457 0 M V30 25 H 4.636526 0.105330 -1.865400 0 M V30 26 H 4.156764 1.124014 -0.470101 0 M V30 27 H 3.655020 -1.433222 -0.196447 0 M V30 28 H 2.533157 -1.263069 -1.678069 0 M V30 29 H 0.133985 -0.624729 -1.096083 0 M V30 30 H -2.307289 1.395807 2.513177 0 M V30 31 H -4.721866 1.285991 2.117395 0 M V30 32 H -5.651309 0.253058 0.067466 0 M V30 33 H -1.631213 -0.605094 -1.203321 0 M V30 34 H 3.320612 0.220501 1.521096 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 2 25 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 3 27 M V30 10 1 3 28 M V30 11 1 4 5 M V30 12 1 4 21 M V30 13 1 5 6 M V30 14 1 5 29 M V30 15 1 6 7 M V30 16 1 6 17 M V30 17 1 7 8 M V30 18 1 7 16 M V30 19 1 8 9 M V30 20 1 8 30 M V30 21 1 9 10 M V30 22 1 9 31 M V30 23 1 10 11 M V30 24 1 10 32 M V30 25 1 11 12 M V30 26 1 11 16 M V30 27 1 12 13 M V30 28 1 12 14 M V30 29 1 12 15 M V30 30 1 16 33 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 21 M V30 34 1 19 20 M V30 35 1 21 34 M V30 END BOND M V30 END CTAB M END [\V3000]

9553a1ad32f7501374ca71077c7a43390c12ed89d3109ab4ccf940661d8b27ff

[H].[H].[H].[H].[H]C1CC([H])C(C(F)(F)F)C([H])C1C1NC(CN)N([H])C(C([H])([H])C([H])([H])C)C1[H]

[XYZ] 34 H13 C15 N3 F3 C 2.755 1.488 -2.305 C 3.561 0.719 -1.242 C 3.017 -0.797 -0.849 C 1.938 -0.420 0.188 C 0.650 -0.232 -0.139 C -0.263 0.330 0.784 C -1.698 0.487 0.498 C -2.542 1.446 1.276 C -3.887 1.679 0.948 C -4.460 0.880 -0.071 C -3.686 -0.180 -0.760 C -4.252 -1.062 -1.954 F -5.489 -1.427 -1.739 F -4.180 -0.290 -3.132 F -3.411 -2.103 -2.140 C -2.317 -0.344 -0.526 N 0.216 0.672 2.003 C 1.462 0.510 2.427 C 1.942 1.047 3.631 N 2.433 1.316 4.645 N 2.344 -0.031 1.497 H 3.251 2.844 -2.118 H 3.122 0.869 -3.517 H 1.383 1.253 -2.006 H 4.581 0.500 -1.720 H 3.622 1.404 -0.330 H 3.772 -1.454 -0.342 H 2.541 -1.269 -1.818 H 0.318 -0.444 -1.159 H -2.170 2.115 2.082 H -4.462 2.641 1.512 H -5.532 1.001 -0.324 H -1.712 -0.992 -1.234 H 3.330 -0.234 1.886[\XYZ]

[V2000] ChemNLP 3D 34 31 0 0 0 0 0 0 0 0999 V2000 2.7547 1.4875 -2.3049 C 0 0 0 0 0 1 0 0 0 0 0 0 3.5614 0.7193 -1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 -0.7968 -0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9385 -0.4204 0.1883 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6498 -0.2318 -0.1394 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2630 0.3297 0.7841 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6976 0.4869 0.4983 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5422 1.4458 1.2762 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8868 1.6789 0.9481 C 0 0 0 0 0 2 0 0 0 0 0 0 -4.4602 0.8798 -0.0709 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6859 -0.1800 -0.7601 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2523 -1.0624 -1.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4890 -1.4267 -1.7391 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 -0.2897 -3.1318 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4115 -2.1029 -2.1400 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3167 -0.3435 -0.5262 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2157 0.6725 2.0027 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4624 0.5104 2.4267 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9419 1.0471 3.6309 C 0 0 0 0 0 2 0 0 0 0 0 0 2.4327 1.3158 4.6446 N 0 0 0 0 0 1 0 0 0 0 0 0 2.3440 -0.0310 1.4967 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 2.8436 -2.1183 H 0 0 0 0 0 15 0 0 0 0 0 0 3.1218 0.8686 -3.5169 H 0 0 0 0 0 15 0 0 0 0 0 0 1.3832 1.2530 -2.0063 H 0 0 0 0 0 15 0 0 0 0 0 0 4.5807 0.4998 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 1.4037 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7716 -1.4540 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 -1.2687 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 -0.4438 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 2.1153 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4619 2.6414 1.5123 H 0 0 0 0 0 15 0 0 0 0 0 0 -5.5322 1.0006 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 -0.9916 -1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 -0.2339 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 25 1 0 2 26 1 0 3 4 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 17 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 30 1 0 9 10 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 16 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 33 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 34 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 34 31 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.754691 1.487537 -2.304859 0 VAL=1 M V30 2 C 3.561428 0.719265 -1.242169 0 M V30 3 C 3.016605 -0.796815 -0.848698 0 M V30 4 C 1.938468 -0.420351 0.188267 0 VAL=3 M V30 5 C 0.649780 -0.231822 -0.139413 0 VAL=3 M V30 6 C -0.262982 0.329750 0.784120 0 VAL=3 M V30 7 C -1.697610 0.486852 0.498305 0 VAL=3 M V30 8 C -2.542179 1.445754 1.276156 0 VAL=3 M V30 9 C -3.886800 1.678851 0.948124 0 VAL=2 M V30 10 C -4.460150 0.879831 -0.070930 0 VAL=3 M V30 11 C -3.685853 -0.180004 -0.760143 0 VAL=3 M V30 12 C -4.252320 -1.062405 -1.953548 0 M V30 13 F -5.488994 -1.426667 -1.739061 0 M V30 14 F -4.179843 -0.289730 -3.131797 0 M V30 15 F -3.411488 -2.102923 -2.140024 0 M V30 16 C -2.316695 -0.343528 -0.526157 0 VAL=3 M V30 17 N 0.215705 0.672484 2.002742 0 VAL=2 M V30 18 C 1.462368 0.510441 2.426678 0 VAL=3 M V30 19 C 1.941921 1.047113 3.630890 0 VAL=2 M V30 20 N 2.432650 1.315777 4.644613 0 VAL=1 M V30 21 N 2.343971 -0.030990 1.496691 0 M V30 22 H 3.250964 2.843567 -2.118284 0 VAL=-1 M V30 23 H 3.121816 0.868570 -3.516937 0 VAL=-1 M V30 24 H 1.383153 1.253002 -2.006349 0 VAL=-1 M V30 25 H 4.580709 0.499759 -1.720119 0 M V30 26 H 3.621519 1.403699 -0.330223 0 M V30 27 H 3.771636 -1.454030 -0.341861 0 M V30 28 H 2.540558 -1.268690 -1.818378 0 M V30 29 H 0.317664 -0.443773 -1.159474 0 M V30 30 H -2.169612 2.115259 2.082031 0 M V30 31 H -4.461853 2.641351 1.512290 0 VAL=-1 M V30 32 H -5.532187 1.000599 -0.323696 0 M V30 33 H -1.712110 -0.991579 -1.234356 0 M V30 34 H 3.329543 -0.233897 1.885978 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 25 M V30 4 1 2 26 M V30 5 1 3 4 M V30 6 1 3 27 M V30 7 1 3 28 M V30 8 1 4 5 M V30 9 1 4 21 M V30 10 1 5 6 M V30 11 1 5 29 M V30 12 1 6 7 M V30 13 1 6 17 M V30 14 1 7 8 M V30 15 1 7 16 M V30 16 1 8 9 M V30 17 1 8 30 M V30 18 1 9 10 M V30 19 1 10 11 M V30 20 1 10 32 M V30 21 1 11 12 M V30 22 1 11 16 M V30 23 1 12 13 M V30 24 1 12 14 M V30 25 1 12 15 M V30 26 1 16 33 M V30 27 1 17 18 M V30 28 1 18 19 M V30 29 1 18 21 M V30 30 1 19 20 M V30 31 1 21 34 M V30 END BOND M V30 END CTAB M END [\V3000]

72b0d7684cfc5fd924ccd2efbdbb6ac7b9a8347313185ba471d160f0f9de2d62

[H].[H].[H]C([H])C([H])C([H])([H])C1C([H])C(C2C([H])C([H])C([H])C(C(F)(F)F)C2[H])NC(CN)N1[H]

[XYZ] 34 H13 C15 N3 F3 C 2.602 0.657 -2.148 C 3.739 -0.068 -1.411 C 3.161 -1.159 -0.328 C 2.033 -0.507 0.370 C 0.689 -0.605 0.016 C -0.297 -0.028 0.884 C -1.670 -0.174 0.765 C -2.492 0.116 1.878 C -3.833 0.193 1.683 C -4.455 -0.121 0.476 C -3.634 -0.399 -0.690 C -4.205 -0.445 -2.197 F -5.483 -0.905 -2.206 F -4.113 0.764 -2.828 F -3.455 -1.294 -2.980 C -2.257 -0.527 -0.467 N 0.094 0.776 1.956 C 1.379 1.039 2.145 C 1.867 2.083 3.132 N 2.124 2.943 3.980 N 2.357 0.421 1.408 H 3.067 1.293 -2.965 H 1.731 0.018 -2.745 H 2.024 1.275 -1.339 H 4.472 -0.622 -2.158 H 4.436 0.666 -0.845 H 3.923 -1.494 0.373 H 2.687 -2.100 -0.783 H 0.435 -1.066 -0.890 H -2.084 0.300 2.944 H -4.418 0.475 2.577 H -5.514 0.001 0.200 H -1.645 -0.700 -1.413 H 3.331 0.400 1.763[\XYZ]

[V2000] ChemNLP 3D 34 33 0 0 0 0 0 0 0 0999 V2000 2.6015 0.6570 -2.1482 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7386 -0.0682 -1.4113 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1613 -1.1586 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0334 -0.5065 0.3698 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6890 -0.6047 0.0156 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2975 -0.0278 0.8843 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6698 -0.1738 0.7645 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4916 0.1158 1.8785 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8326 0.1929 1.6828 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4554 -0.1208 0.4758 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6344 -0.3994 -0.6905 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2051 -0.4454 -2.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4828 -0.9050 -2.2061 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1129 0.7638 -2.8282 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4546 -1.2945 -2.9801 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 -0.5267 -0.4673 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0943 0.7762 1.9564 N 0 0 0 0 0 2 0 0 0 0 0 0 1.3789 1.0394 2.1450 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8667 2.0831 3.1321 C 0 0 0 0 0 2 0 0 0 0 0 0 2.1238 2.9427 3.9798 N 0 0 0 0 0 1 0 0 0 0 0 0 2.3572 0.4211 1.4084 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 1.2926 -2.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 0.0181 -2.7451 H 0 0 0 0 0 15 0 0 0 0 0 0 2.0235 1.2749 -1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4721 -0.6223 -2.1580 H 0 0 0 0 0 15 0 0 0 0 0 0 4.4356 0.6661 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9228 -1.4937 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6872 -2.1003 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4346 -1.0657 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0843 0.3002 2.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4177 0.4746 2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 0.0009 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 -0.6999 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3311 0.3996 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 24 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 17 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 11 1 0 10 32 1 0 11 12 1 0 11 16 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 33 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 34 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 34 33 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.601503 0.657035 -2.148219 0 VAL=3 M V30 2 C 3.738568 -0.068232 -1.411337 0 VAL=3 M V30 3 C 3.161263 -1.158607 -0.327905 0 M V30 4 C 2.033402 -0.506520 0.369846 0 VAL=3 M V30 5 C 0.689046 -0.604684 0.015639 0 VAL=3 M V30 6 C -0.297458 -0.027846 0.884338 0 VAL=3 M V30 7 C -1.669780 -0.173755 0.764524 0 VAL=3 M V30 8 C -2.491579 0.115784 1.878469 0 VAL=3 M V30 9 C -3.832586 0.192889 1.682811 0 VAL=3 M V30 10 C -4.455363 -0.120799 0.475834 0 VAL=3 M V30 11 C -3.634377 -0.399404 -0.690494 0 VAL=3 M V30 12 C -4.205101 -0.445409 -2.196599 0 M V30 13 F -5.482779 -0.905047 -2.206133 0 M V30 14 F -4.112941 0.763760 -2.828216 0 M V30 15 F -3.454629 -1.294490 -2.980058 0 M V30 16 C -2.257263 -0.526708 -0.467263 0 VAL=3 M V30 17 N 0.094341 0.776152 1.956362 0 VAL=2 M V30 18 C 1.378908 1.039390 2.145004 0 VAL=3 M V30 19 C 1.866680 2.083106 3.132122 0 VAL=2 M V30 20 N 2.123759 2.942704 3.979754 0 VAL=1 M V30 21 N 2.357183 0.421086 1.408423 0 M V30 22 H 3.066525 1.292604 -2.965425 0 M V30 23 H 1.731062 0.018148 -2.745085 0 VAL=-1 M V30 24 H 2.023507 1.274880 -1.338538 0 M V30 25 H 4.472118 -0.622259 -2.157995 0 VAL=-1 M V30 26 H 4.435633 0.666053 -0.844610 0 M V30 27 H 3.922827 -1.493655 0.373016 0 M V30 28 H 2.687234 -2.100265 -0.783168 0 M V30 29 H 0.434632 -1.065704 -0.890188 0 M V30 30 H -2.084263 0.300156 2.944044 0 M V30 31 H -4.417678 0.474572 2.576761 0 M V30 32 H -5.514083 0.000902 0.200282 0 M V30 33 H -1.644666 -0.699883 -1.413052 0 M V30 34 H 3.331061 0.399646 1.763028 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 24 M V30 4 1 2 3 M V30 5 1 2 26 M V30 6 1 3 4 M V30 7 1 3 27 M V30 8 1 3 28 M V30 9 1 4 5 M V30 10 1 4 21 M V30 11 1 5 6 M V30 12 1 5 29 M V30 13 1 6 7 M V30 14 1 6 17 M V30 15 1 7 8 M V30 16 1 7 16 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 9 10 M V30 20 1 9 31 M V30 21 1 10 11 M V30 22 1 10 32 M V30 23 1 11 12 M V30 24 1 11 16 M V30 25 1 12 13 M V30 26 1 12 14 M V30 27 1 12 15 M V30 28 1 16 33 M V30 29 1 17 18 M V30 30 1 18 19 M V30 31 1 18 21 M V30 32 1 19 20 M V30 33 1 21 34 M V30 END BOND M V30 END CTAB M END [\V3000]

149aa10ebef648e01ff2fb2f9ea09eb504685966febd54bc7224b669e26f58f9

[H].[H].[H].[H].[H].[H]C1SC2C(NC(N([H])([H])C([H])([H])C3CCC([H])N([H])C3[H])NC2C(O)C2C([H])C([H])C(C)C([H])C2[H])C1[H]

[XYZ] 44 H18 C20 S1 N4 O1 C -6.242 1.621 0.458 C -4.776 1.419 0.487 C -4.282 0.266 -0.095 C -2.948 0.026 -0.256 C -2.056 0.907 0.340 C -0.537 0.885 0.033 O 0.267 1.777 0.264 C 0.036 -0.391 -0.519 N 1.181 -0.341 -1.186 C 1.819 -1.423 -1.590 N 3.067 -1.006 -2.280 C 4.203 -0.611 -1.381 C 3.800 0.245 -0.212 C 4.022 -0.234 1.206 C 3.694 0.588 2.296 C 3.043 1.899 1.925 N 2.747 2.222 0.603 C 3.043 1.470 -0.474 N 1.478 -2.676 -1.499 C 0.443 -2.843 -0.689 C -0.132 -4.048 -0.198 C -1.142 -3.844 0.702 S -1.585 -2.245 0.942 C -0.363 -1.697 -0.221 C -2.514 2.001 1.068 C -3.868 2.287 1.119 H -6.709 0.470 1.047 H -6.728 1.565 -1.065 H -6.627 2.767 1.117 H -4.966 -0.537 -0.496 H -2.647 -0.844 -0.763 H 3.481 -1.910 -2.680 H 2.822 -0.334 -2.991 H 4.899 -0.202 -2.095 H 4.506 -1.545 -0.963 H 4.421 -1.383 1.547 H 3.858 0.306 3.460 H 2.701 2.741 2.575 H 2.031 2.912 0.510 H 2.541 1.851 -1.359 H 0.149 -5.097 -0.534 H -1.637 -4.635 1.278 H -1.791 2.756 1.487 H -4.175 3.143 1.712[\XYZ]

[V2000] ChemNLP 3D 44 42 0 0 0 0 0 0 0 0999 V2000 -6.2421 1.6209 0.4582 C 0 0 0 0 0 1 0 0 0 0 0 0 -4.7761 1.4186 0.4872 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2823 0.2656 -0.0954 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9484 0.0261 -0.2560 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0557 0.9072 0.3404 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5368 0.8849 0.0327 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2670 1.7772 0.2637 O 0 0 0 0 0 1 0 0 0 0 0 0 0.0357 -0.3914 -0.5190 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1814 -0.3410 -1.1856 N 0 0 0 0 0 2 0 0 0 0 0 0 1.8192 -1.4227 -1.5899 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0666 -1.0056 -2.2800 N 0 0 0 0 0 4 0 0 0 0 0 0 4.2034 -0.6109 -1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 0.2454 -0.2119 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0217 -0.2338 1.2064 C 0 0 0 0 0 2 0 0 0 0 0 0 3.6943 0.5884 2.2956 C 0 0 0 0 0 2 0 0 0 0 0 0 3.0433 1.8985 1.9255 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7474 2.2219 0.6033 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0433 1.4700 -0.4743 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4781 -2.6764 -1.4985 N 0 0 0 0 0 2 0 0 0 0 0 0 0.4431 -2.8425 -0.6889 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1317 -4.0484 -0.1984 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1423 -3.8437 0.7024 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5855 -2.2451 0.9420 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3632 -1.6966 -0.2215 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5145 2.0006 1.0682 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8679 2.2873 1.1188 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.7089 0.4702 1.0470 H 0 0 0 0 0 15 0 0 0 0 0 0 -6.7279 1.5647 -1.0650 H 0 0 0 0 0 15 0 0 0 0 0 0 -6.6274 2.7672 1.1168 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.9659 -0.5371 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 -0.8441 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4810 -1.9095 -2.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -0.3335 -2.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8989 -0.2024 -2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 -1.5449 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 -1.3830 1.5469 H 0 0 0 0 0 15 0 0 0 0 0 0 3.8577 0.3057 3.4595 H 0 0 0 0 0 15 0 0 0 0 0 0 2.7008 2.7412 2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 2.9120 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5407 1.8513 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 -5.0972 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 -4.6352 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7909 2.7558 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1754 3.1427 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 30 1 0 4 5 1 0 4 31 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 24 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 34 1 0 12 35 1 0 13 14 1 0 13 18 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 38 1 0 17 18 1 0 17 39 1 0 18 40 1 0 19 20 1 0 20 21 1 0 20 24 1 0 21 22 1 0 21 41 1 0 22 23 1 0 22 42 1 0 23 24 1 0 25 26 1 0 25 43 1 0 26 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 42 0 0 0 M V30 BEGIN ATOM M V30 1 C -6.242123 1.620931 0.458176 0 VAL=1 M V30 2 C -4.776066 1.418562 0.487175 0 VAL=3 M V30 3 C -4.282304 0.265646 -0.095421 0 VAL=3 M V30 4 C -2.948387 0.026137 -0.255981 0 VAL=3 M V30 5 C -2.055677 0.907239 0.340366 0 VAL=3 M V30 6 C -0.536796 0.884933 0.032699 0 VAL=3 M V30 7 O 0.267000 1.777150 0.263726 0 VAL=1 M V30 8 C 0.035738 -0.391369 -0.519011 0 VAL=3 M V30 9 N 1.181353 -0.341015 -1.185609 0 VAL=2 M V30 10 C 1.819183 -1.422733 -1.589943 0 VAL=3 M V30 11 N 3.066570 -1.005606 -2.280012 0 VAL=4 M V30 12 C 4.203416 -0.610900 -1.381472 0 M V30 13 C 3.799796 0.245407 -0.211858 0 VAL=3 M V30 14 C 4.021733 -0.233782 1.206354 0 VAL=2 M V30 15 C 3.694290 0.588402 2.295595 0 VAL=2 M V30 16 C 3.043322 1.898530 1.925472 0 VAL=3 M V30 17 N 2.747368 2.221916 0.603252 0 M V30 18 C 3.043283 1.470027 -0.474276 0 VAL=3 M V30 19 N 1.478133 -2.676443 -1.498523 0 VAL=2 M V30 20 C 0.443148 -2.842530 -0.688882 0 VAL=3 M V30 21 C -0.131747 -4.048383 -0.198380 0 VAL=3 M V30 22 C -1.142296 -3.843681 0.702432 0 VAL=3 M V30 23 S -1.585497 -2.245127 0.941995 0 M V30 24 C -0.363190 -1.696570 -0.221455 0 VAL=3 M V30 25 C -2.514487 2.000602 1.068153 0 VAL=3 M V30 26 C -3.867869 2.287261 1.118829 0 VAL=3 M V30 27 H -6.708917 0.470168 1.046969 0 VAL=-1 M V30 28 H -6.727927 1.564733 -1.065008 0 VAL=-1 M V30 29 H -6.627383 2.767217 1.116808 0 VAL=-1 M V30 30 H -4.965861 -0.537146 -0.496192 0 M V30 31 H -2.646974 -0.844080 -0.763287 0 M V30 32 H 3.481046 -1.909523 -2.679519 0 M V30 33 H 2.822272 -0.333539 -2.991096 0 M V30 34 H 4.898933 -0.202372 -2.094756 0 M V30 35 H 4.506019 -1.544896 -0.962651 0 M V30 36 H 4.420536 -1.383045 1.546903 0 VAL=-1 M V30 37 H 3.857718 0.305718 3.459516 0 VAL=-1 M V30 38 H 2.700794 2.741177 2.574857 0 M V30 39 H 2.031446 2.912008 0.510001 0 M V30 40 H 2.540651 1.851275 -1.359303 0 M V30 41 H 0.149047 -5.097236 -0.534265 0 M V30 42 H -1.637462 -4.635187 1.278416 0 M V30 43 H -1.790863 2.755770 1.486934 0 M V30 44 H -4.175449 3.142670 1.712215 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 26 M V30 4 1 3 4 M V30 5 1 3 30 M V30 6 1 4 5 M V30 7 1 4 31 M V30 8 1 5 6 M V30 9 1 5 25 M V30 10 1 6 7 M V30 11 1 6 8 M V30 12 1 8 9 M V30 13 1 8 24 M V30 14 1 9 10 M V30 15 1 10 11 M V30 16 1 10 19 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 34 M V30 22 1 12 35 M V30 23 1 13 14 M V30 24 1 13 18 M V30 25 1 14 15 M V30 26 1 15 16 M V30 27 1 16 17 M V30 28 1 16 38 M V30 29 1 17 18 M V30 30 1 17 39 M V30 31 1 18 40 M V30 32 1 19 20 M V30 33 1 20 21 M V30 34 1 20 24 M V30 35 1 21 22 M V30 36 1 21 41 M V30 37 1 22 23 M V30 38 1 22 42 M V30 39 1 23 24 M V30 40 1 25 26 M V30 41 1 25 43 M V30 42 1 26 44 M V30 END BOND M V30 END CTAB M END [\V3000]

a830b034d60e568dcb87ce4e8098d5faed9eb8ec86b348a788dcf6c3729a84cc

[H].[H].[H].[H].[H]CC1C([H])C([H])C(C(O)C2NC(N([H])([H])C([H])([H])C3CN([H])C([H])CC3[H])NC3C([H])C([H])SC32)C([H])C1[H]

[XYZ] 44 H18 C20 S1 N4 O1 C -6.434 1.902 -0.323 C -5.010 1.511 0.073 C -4.456 0.268 -0.426 C -3.136 -0.034 -0.358 C -2.234 0.941 0.238 C -0.803 0.794 0.291 O -0.023 1.634 0.730 C -0.158 -0.456 -0.292 N 0.756 -0.216 -1.176 C 1.555 -1.190 -1.618 N 2.613 -0.622 -2.453 C 3.875 -0.498 -1.585 C 3.910 0.301 -0.318 C 5.197 0.177 0.542 C 5.260 0.776 1.810 C 3.932 1.496 2.249 N 2.839 1.651 1.359 C 2.830 1.185 0.059 N 1.477 -2.419 -1.376 C 0.451 -2.806 -0.490 C -0.045 -4.111 -0.080 C -1.092 -4.072 0.810 S -1.540 -2.455 1.182 C -0.294 -1.808 0.177 C -2.843 2.135 0.746 C -4.172 2.386 0.774 H -6.975 0.940 -0.361 H -6.455 2.436 -1.416 H -7.023 2.792 0.321 H -5.109 -0.561 -0.915 H -2.750 -0.916 -0.881 H 2.863 -1.246 -3.207 H 2.352 0.318 -2.839 H 4.588 -0.067 -2.235 H 4.210 -1.539 -1.345 H 5.995 -0.590 0.260 H 6.236 0.659 2.471 H 3.634 1.965 3.251 H 1.908 2.104 1.647 H 1.815 1.493 -0.533 H 0.302 -5.063 -0.567 H -1.615 -4.976 1.218 H -2.152 2.830 1.151 H -4.585 3.250 1.280[\XYZ]

[V2000] ChemNLP 3D 44 43 0 0 0 0 0 0 0 0999 V2000 -6.4336 1.9025 -0.3231 C 0 0 0 0 0 2 0 0 0 0 0 0 -5.0100 1.5106 0.0730 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.4564 0.2677 -0.4263 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1362 -0.0341 -0.3579 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2338 0.9411 0.2377 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8030 0.7945 0.2910 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0233 1.6338 0.7297 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.1577 -0.4560 -0.2919 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7557 -0.2163 -1.1758 N 0 0 0 0 0 2 0 0 0 0 0 0 1.5553 -1.1896 -1.6183 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6132 -0.6225 -2.4527 N 0 0 0 0 0 4 0 0 0 0 0 0 3.8754 -0.4979 -1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9096 0.3009 -0.3177 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1970 0.1768 0.5420 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2602 0.7757 1.8102 C 0 0 0 0 0 2 0 0 0 0 0 0 3.9318 1.4961 2.2493 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8386 1.6513 1.3589 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8296 1.1847 0.0593 C 0 0 0 0 0 2 0 0 0 0 0 0 1.4773 -2.4191 -1.3758 N 0 0 0 0 0 2 0 0 0 0 0 0 0.4510 -2.8057 -0.4896 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0451 -4.1109 -0.0797 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0920 -4.0717 0.8098 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5396 -2.4555 1.1818 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2938 -1.8076 0.1772 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8427 2.1350 0.7461 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1718 2.3859 0.7739 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.9749 0.9402 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4553 2.4362 -1.4160 H 0 0 0 0 0 15 0 0 0 0 0 0 -7.0234 2.7917 0.3210 H 0 0 0 0 0 15 0 0 0 0 0 0 -5.1091 -0.5606 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7503 -0.9162 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 -1.2458 -3.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3525 0.3185 -2.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5884 -0.0675 -2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2099 -1.5392 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9953 -0.5903 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2357 0.6595 2.4713 H 0 0 0 0 0 15 0 0 0 0 0 0 3.6343 1.9649 3.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 2.1044 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 1.4926 -0.5330 H 0 0 0 0 0 15 0 0 0 0 0 0 0.3015 -5.0630 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 -4.9759 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 2.8302 1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5855 3.2496 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 27 1 0 2 3 1 0 2 26 1 0 3 4 1 0 3 30 1 0 4 5 1 0 4 31 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 24 1 0 9 10 1 0 10 11 1 0 10 19 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 34 1 0 12 35 1 0 13 14 1 0 13 18 1 0 14 15 1 0 14 36 1 0 15 16 1 0 16 17 1 0 16 38 1 0 17 18 1 0 17 39 1 0 19 20 1 0 20 21 1 0 20 24 1 0 21 22 1 0 21 41 1 0 22 23 1 0 22 42 1 0 23 24 1 0 25 26 1 0 25 43 1 0 26 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 -6.433641 1.902473 -0.323082 0 VAL=2 M V30 2 C -5.009997 1.510647 0.072953 0 VAL=3 M V30 3 C -4.456381 0.267717 -0.426250 0 VAL=3 M V30 4 C -3.136170 -0.034086 -0.357902 0 VAL=3 M V30 5 C -2.233840 0.941133 0.237701 0 VAL=3 M V30 6 C -0.803048 0.794456 0.291008 0 VAL=3 M V30 7 O -0.023320 1.633785 0.729674 0 VAL=1 M V30 8 C -0.157735 -0.456015 -0.291878 0 VAL=3 M V30 9 N 0.755706 -0.216302 -1.175831 0 VAL=2 M V30 10 C 1.555269 -1.189582 -1.618327 0 VAL=3 M V30 11 N 2.613183 -0.622498 -2.452660 0 VAL=4 M V30 12 C 3.875439 -0.497864 -1.585349 0 M V30 13 C 3.909649 0.300881 -0.317737 0 VAL=3 M V30 14 C 5.197047 0.176801 0.542043 0 VAL=3 M V30 15 C 5.260229 0.775657 1.810177 0 VAL=2 M V30 16 C 3.931850 1.496074 2.249320 0 VAL=3 M V30 17 N 2.838556 1.651272 1.358928 0 M V30 18 C 2.829609 1.184730 0.059341 0 VAL=2 M V30 19 N 1.477334 -2.419082 -1.375805 0 VAL=2 M V30 20 C 0.450963 -2.805705 -0.489579 0 VAL=3 M V30 21 C -0.045120 -4.110912 -0.079736 0 VAL=3 M V30 22 C -1.092027 -4.071715 0.809832 0 VAL=3 M V30 23 S -1.539593 -2.455493 1.181754 0 M V30 24 C -0.293784 -1.807609 0.177202 0 VAL=3 M V30 25 C -2.842747 2.134968 0.746137 0 VAL=3 M V30 26 C -4.171807 2.385906 0.773936 0 VAL=3 M V30 27 H -6.974938 0.940247 -0.360847 0 M V30 28 H -6.455252 2.436180 -1.415986 0 VAL=-1 M V30 29 H -7.023374 2.791730 0.320953 0 VAL=-1 M V30 30 H -5.109149 -0.560636 -0.915375 0 M V30 31 H -2.750313 -0.916235 -0.880500 0 M V30 32 H 2.862746 -1.245813 -3.206811 0 M V30 33 H 2.352470 0.318486 -2.838581 0 M V30 34 H 4.588442 -0.067497 -2.235072 0 M V30 35 H 4.209856 -1.539206 -1.344960 0 M V30 36 H 5.995336 -0.590273 0.259927 0 M V30 37 H 6.235662 0.659467 2.471304 0 VAL=-1 M V30 38 H 3.634324 1.964873 3.250536 0 M V30 39 H 1.907554 2.104364 1.647434 0 M V30 40 H 1.814700 1.492554 -0.533013 0 VAL=-1 M V30 41 H 0.301507 -5.063021 -0.567313 0 M V30 42 H -1.615275 -4.975931 1.218453 0 M V30 43 H -2.151795 2.830177 1.150747 0 M V30 44 H -4.585459 3.249560 1.279789 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 27 M V30 3 1 2 3 M V30 4 1 2 26 M V30 5 1 3 4 M V30 6 1 3 30 M V30 7 1 4 5 M V30 8 1 4 31 M V30 9 1 5 6 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 8 M V30 13 1 8 9 M V30 14 1 8 24 M V30 15 1 9 10 M V30 16 1 10 11 M V30 17 1 10 19 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 34 M V30 23 1 12 35 M V30 24 1 13 14 M V30 25 1 13 18 M V30 26 1 14 15 M V30 27 1 14 36 M V30 28 1 15 16 M V30 29 1 16 17 M V30 30 1 16 38 M V30 31 1 17 18 M V30 32 1 17 39 M V30 33 1 19 20 M V30 34 1 20 21 M V30 35 1 20 24 M V30 36 1 21 22 M V30 37 1 21 41 M V30 38 1 22 23 M V30 39 1 22 42 M V30 40 1 23 24 M V30 41 1 25 26 M V30 42 1 25 43 M V30 43 1 26 44 M V30 END BOND M V30 END CTAB M END [\V3000]

edf365a09f1ea885204cf5155c0a1d2aa1c049f61149922cdfe4e96937a2ce8b

[H]C1C([H])C(NC(O)C2([H])C([H])([H])C2([H])[H])N([H])C([H])C1C1C([H])C([H])N([H])C([H])C1[H]

[XYZ] 32 H14 C14 N3 O1 O 3.035 1.731 0.215 C 3.414 0.569 0.281 N 2.555 -0.540 0.226 C 1.277 -0.377 0.094 C 0.366 -1.479 0.030 C -0.964 -1.273 -0.113 C -1.513 0.054 -0.195 C -2.920 0.293 -0.349 C -3.501 1.576 -0.169 C -4.842 1.774 -0.319 N -5.652 0.745 -0.650 C -5.161 -0.499 -0.837 C -3.827 -0.744 -0.692 C -0.596 1.104 -0.124 N 0.697 0.882 0.003 C 4.828 0.203 0.426 C 5.318 -1.066 -0.236 C 5.175 -1.028 1.236 H 0.782 -2.475 0.105 H -1.633 -2.125 -0.143 H -2.892 2.426 0.111 H -5.316 2.739 -0.180 H -6.646 0.909 -0.758 H -5.877 -1.267 -1.105 H -3.473 -1.752 -0.863 H -0.890 2.146 -0.200 H 1.439 1.622 0.050 H 5.507 1.048 0.470 H 6.308 -1.033 -0.671 H 4.589 -1.632 -0.804 H 4.349 -1.567 1.682 H 6.064 -0.967 1.850[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 3.0345 1.7311 0.2152 O 0 0 0 0 0 1 0 0 0 0 0 0 3.4142 0.5690 0.2815 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5552 -0.5400 0.2258 N 0 0 0 0 0 2 0 0 0 0 0 0 1.2773 -0.3774 0.0940 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3658 -1.4786 0.0299 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9642 -1.2733 -0.1135 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5131 0.0540 -0.1949 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9198 0.2933 -0.3490 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5007 1.5763 -0.1688 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8422 1.7743 -0.3194 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.6525 0.7451 -0.6497 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1611 -0.4993 -0.8368 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8266 -0.7436 -0.6922 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5961 1.1045 -0.1241 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6968 0.8818 0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8277 0.2034 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3178 -1.0663 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 -1.0278 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 -2.4753 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6327 -2.1251 -0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8919 2.4261 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3161 2.7387 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6457 0.9091 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8766 -1.2672 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 -1.7516 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8902 2.1463 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4388 1.6219 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5066 1.0484 0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3082 -1.0328 -0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 -1.6316 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3486 -1.5666 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0643 -0.9669 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 25 1 0 14 15 1 0 14 26 1 0 15 27 1 0 16 17 1 0 16 18 1 0 16 28 1 0 17 18 1 0 17 29 1 0 17 30 1 0 18 31 1 0 18 32 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 O 3.034544 1.731092 0.215163 0 VAL=1 M V30 2 C 3.414163 0.568986 0.281474 0 VAL=3 M V30 3 N 2.555226 -0.539984 0.225802 0 VAL=2 M V30 4 C 1.277320 -0.377428 0.093958 0 VAL=3 M V30 5 C 0.365836 -1.478585 0.029876 0 VAL=3 M V30 6 C -0.964159 -1.273268 -0.113488 0 VAL=3 M V30 7 C -1.513080 0.053982 -0.194919 0 VAL=3 M V30 8 C -2.919804 0.293264 -0.349009 0 VAL=3 M V30 9 C -3.500727 1.576319 -0.168775 0 VAL=3 M V30 10 C -4.842234 1.774296 -0.319442 0 VAL=3 M V30 11 N -5.652483 0.745086 -0.649701 0 M V30 12 C -5.161064 -0.499259 -0.836754 0 VAL=3 M V30 13 C -3.826625 -0.743589 -0.692221 0 VAL=3 M V30 14 C -0.596050 1.104499 -0.124116 0 VAL=3 M V30 15 N 0.696839 0.881846 0.003417 0 M V30 16 C 4.827697 0.203353 0.426470 0 M V30 17 C 5.317814 -1.066293 -0.236132 0 M V30 18 C 5.175471 -1.027799 1.235605 0 M V30 19 H 0.781916 -2.475269 0.104830 0 M V30 20 H -1.632717 -2.125087 -0.143281 0 M V30 21 H -2.891925 2.426072 0.111297 0 M V30 22 H -5.316063 2.738667 -0.180492 0 M V30 23 H -6.645743 0.909093 -0.757630 0 M V30 24 H -5.876623 -1.267192 -1.105244 0 M V30 25 H -3.472904 -1.751614 -0.863260 0 M V30 26 H -0.890230 2.146306 -0.199716 0 M V30 27 H 1.438848 1.621932 0.050272 0 M V30 28 H 5.506605 1.048413 0.470070 0 M V30 29 H 6.308235 -1.032840 -0.671424 0 M V30 30 H 4.589020 -1.631577 -0.804257 0 M V30 31 H 4.348610 -1.566566 1.682276 0 M V30 32 H 6.064285 -0.966853 1.850301 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 16 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 19 M V30 9 1 6 7 M V30 10 1 6 20 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 25 M V30 24 1 14 15 M V30 25 1 14 26 M V30 26 1 15 27 M V30 27 1 16 17 M V30 28 1 16 18 M V30 29 1 16 28 M V30 30 1 17 18 M V30 31 1 17 29 M V30 32 1 17 30 M V30 33 1 18 31 M V30 34 1 18 32 M V30 END BOND M V30 END CTAB M END [\V3000]

a080f6f21bc8f19744ec60bac14d3829ac50ccdb8b9e6fed6943ad6ce23475c0

[H]C1C([H])C(NC(O)C2([H])C([H])([H])C2([H])[H])N([H])C([H])C1C1C([H])C([H])N([H])C([H])C1[H]

[XYZ] 32 H14 C14 N3 O1 O 3.147 1.682 0.222 C 3.450 0.521 0.145 N 2.498 -0.485 0.004 C 1.253 -0.142 -0.080 C 0.378 -1.297 0.049 C -0.996 -1.126 0.119 C -1.587 0.181 0.129 C -2.996 0.358 -0.021 C -3.640 1.616 -0.033 C -4.915 1.690 -0.473 N -5.329 0.569 -1.102 C -4.840 -0.739 -0.928 C -3.595 -0.862 -0.465 C -0.711 1.322 0.122 N 0.562 1.208 0.044 C 4.777 0.039 0.336 C 5.444 -1.145 -0.250 C 4.760 -1.411 1.049 H 0.846 -2.185 0.367 H -1.549 -1.950 0.482 H -3.063 2.410 0.390 H -5.592 2.465 -0.237 H -6.302 0.666 -1.512 H -5.598 -1.473 -1.140 H -3.095 -1.824 -0.450 H -1.125 2.417 0.038 H 1.084 2.098 0.023 H 5.423 0.792 0.804 H 6.578 -1.152 -0.177 H 5.040 -1.452 -1.194 H 3.850 -1.997 1.065 H 5.455 -1.578 1.858[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 3.1466 1.6817 0.2218 O 0 0 0 0 0 1 0 0 0 0 0 0 3.4502 0.5211 0.1449 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4981 -0.4846 0.0044 N 0 0 0 0 0 2 0 0 0 0 0 0 1.2533 -0.1420 -0.0803 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3782 -1.2968 0.0486 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9963 -1.1260 0.1189 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5868 0.1808 0.1290 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9957 0.3582 -0.0213 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6405 1.6158 -0.0329 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9149 1.6900 -0.4731 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3293 0.5690 -1.1020 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8403 -0.7395 -0.9282 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5952 -0.8618 -0.4654 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7112 1.3223 0.1222 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5616 1.2081 0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7774 0.0386 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4444 -1.1447 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7604 -1.4114 1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 -2.1849 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5494 -1.9501 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0626 2.4103 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5921 2.4648 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3018 0.6656 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5984 -1.4728 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 -1.8235 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 2.4165 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0841 2.0980 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4225 0.7917 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5778 -1.1522 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0402 -1.4516 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8504 -1.9972 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4551 -1.5780 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 25 1 0 14 15 1 0 14 26 1 0 15 27 1 0 16 17 1 0 16 18 1 0 16 28 1 0 17 18 1 0 17 29 1 0 17 30 1 0 18 31 1 0 18 32 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 O 3.146605 1.681722 0.221822 0 VAL=1 M V30 2 C 3.450167 0.521084 0.144878 0 VAL=3 M V30 3 N 2.498051 -0.484600 0.004359 0 VAL=2 M V30 4 C 1.253278 -0.141979 -0.080297 0 VAL=3 M V30 5 C 0.378164 -1.296778 0.048590 0 VAL=3 M V30 6 C -0.996331 -1.126034 0.118948 0 VAL=3 M V30 7 C -1.586791 0.180750 0.128995 0 VAL=3 M V30 8 C -2.995749 0.358244 -0.021308 0 VAL=3 M V30 9 C -3.640474 1.615777 -0.032944 0 VAL=3 M V30 10 C -4.914892 1.689963 -0.473119 0 VAL=3 M V30 11 N -5.329271 0.569036 -1.101956 0 M V30 12 C -4.840302 -0.739473 -0.928239 0 VAL=3 M V30 13 C -3.595185 -0.861763 -0.465412 0 VAL=3 M V30 14 C -0.711167 1.322342 0.122224 0 VAL=3 M V30 15 N 0.561607 1.208091 0.044312 0 M V30 16 C 4.777402 0.038610 0.336039 0 M V30 17 C 5.444430 -1.144668 -0.250163 0 M V30 18 C 4.760383 -1.411355 1.048594 0 M V30 19 H 0.845596 -2.184914 0.366956 0 M V30 20 H -1.549386 -1.950102 0.481803 0 M V30 21 H -3.062562 2.410302 0.390191 0 M V30 22 H -5.592097 2.464840 -0.236801 0 M V30 23 H -6.301815 0.665585 -1.511728 0 M V30 24 H -5.598387 -1.472755 -1.140307 0 M V30 25 H -3.095082 -1.823550 -0.449737 0 M V30 26 H -1.124872 2.416532 0.038046 0 M V30 27 H 1.084084 2.098021 0.022911 0 M V30 28 H 5.422502 0.791746 0.803640 0 M V30 29 H 6.577781 -1.152198 -0.177432 0 M V30 30 H 5.040184 -1.451629 -1.194122 0 M V30 31 H 3.850443 -1.997210 1.065181 0 M V30 32 H 5.455108 -1.577973 1.857793 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 16 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 19 M V30 9 1 6 7 M V30 10 1 6 20 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 25 M V30 24 1 14 15 M V30 25 1 14 26 M V30 26 1 15 27 M V30 27 1 16 17 M V30 28 1 16 18 M V30 29 1 16 28 M V30 30 1 17 18 M V30 31 1 17 29 M V30 32 1 17 30 M V30 33 1 18 31 M V30 34 1 18 32 M V30 END BOND M V30 END CTAB M END [\V3000]

0042a98e8e2bb88208794e158c4523e0e56d6bc4723fcb6e92690100e17dfe1e

[H]C1C([H])C(NC(O)C2([H])C([H])([H])C2([H])[H])N([H])C([H])C1C1C([H])C([H])N([H])C([H])C1[H]

[XYZ] 32 H14 C14 N3 O1 O 3.255 1.681 0.142 C 3.518 0.496 0.328 N 2.500 -0.461 0.561 C 1.210 -0.196 0.540 C 0.365 -1.279 0.736 C -0.989 -0.997 0.436 C -1.547 0.201 -0.001 C -2.869 0.444 -0.452 C -3.677 1.650 -0.354 C -5.047 1.595 -0.565 N -5.662 0.418 -0.951 C -4.881 -0.629 -1.216 C -3.603 -0.691 -0.868 C -0.722 1.290 0.117 N 0.593 1.083 0.376 C 4.882 -0.100 0.355 C 5.065 -0.996 -0.807 C 5.315 -1.448 0.581 H 0.640 -2.286 1.009 H -1.598 -1.884 0.465 H -3.313 2.650 -0.084 H -5.816 2.340 -0.347 H -6.622 0.284 -0.909 H -5.432 -1.400 -1.752 H -3.142 -1.682 -0.961 H -0.918 2.314 -0.042 H 1.263 1.872 0.384 H 5.661 0.680 0.485 H 5.805 -0.757 -1.569 H 4.075 -1.539 -1.127 H 4.686 -2.247 0.831 H 6.282 -1.570 1.072[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 3.2552 1.6812 0.1416 O 0 0 0 0 0 1 0 0 0 0 0 0 3.5178 0.4960 0.3281 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4999 -0.4609 0.5610 N 0 0 0 0 0 2 0 0 0 0 0 0 1.2100 -0.1962 0.5401 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3648 -1.2787 0.7358 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9890 -0.9970 0.4359 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5474 0.2011 -0.0011 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8694 0.4435 -0.4516 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6768 1.6497 -0.3544 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0465 1.5948 -0.5645 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.6625 0.4178 -0.9507 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8812 -0.6293 -1.2159 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6028 -0.6912 -0.8677 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7222 1.2900 0.1166 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5927 1.0830 0.3763 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8822 -0.0996 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0654 -0.9962 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3153 -1.4484 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6404 -2.2856 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5978 -1.8837 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3125 2.6498 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8162 2.3401 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6223 0.2842 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4318 -1.3996 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1417 -1.6817 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 2.3144 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2628 1.8725 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6615 0.6795 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8053 -0.7573 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0753 -1.5389 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6855 -2.2467 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2817 -1.5705 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 25 1 0 14 15 1 0 14 26 1 0 15 27 1 0 16 17 1 0 16 18 1 0 16 28 1 0 17 18 1 0 17 29 1 0 17 30 1 0 18 31 1 0 18 32 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 O 3.255242 1.681234 0.141596 0 VAL=1 M V30 2 C 3.517792 0.495987 0.328125 0 VAL=3 M V30 3 N 2.499868 -0.460864 0.560995 0 VAL=2 M V30 4 C 1.210041 -0.196169 0.540092 0 VAL=3 M V30 5 C 0.364821 -1.278707 0.735798 0 VAL=3 M V30 6 C -0.989017 -0.997041 0.435879 0 VAL=3 M V30 7 C -1.547374 0.201106 -0.001074 0 VAL=3 M V30 8 C -2.869360 0.443523 -0.451629 0 VAL=3 M V30 9 C -3.676835 1.649658 -0.354438 0 VAL=3 M V30 10 C -5.046529 1.594785 -0.564533 0 VAL=3 M V30 11 N -5.662497 0.417827 -0.950686 0 M V30 12 C -4.881203 -0.629336 -1.215851 0 VAL=3 M V30 13 C -3.602806 -0.691185 -0.867707 0 VAL=3 M V30 14 C -0.722247 1.290006 0.116567 0 VAL=3 M V30 15 N 0.592733 1.083037 0.376285 0 M V30 16 C 4.882227 -0.099594 0.355214 0 M V30 17 C 5.065440 -0.996177 -0.806512 0 M V30 18 C 5.315268 -1.448374 0.581047 0 M V30 19 H 0.640430 -2.285582 1.008960 0 M V30 20 H -1.597776 -1.883670 0.465155 0 M V30 21 H -3.312539 2.649816 -0.083625 0 M V30 22 H -5.816170 2.340054 -0.346810 0 M V30 23 H -6.622346 0.284209 -0.909497 0 M V30 24 H -5.431835 -1.399626 -1.752374 0 M V30 25 H -3.141741 -1.681740 -0.960526 0 M V30 26 H -0.917733 2.314352 -0.042118 0 M V30 27 H 1.262835 1.872489 0.384074 0 M V30 28 H 5.661473 0.679518 0.485491 0 M V30 29 H 5.805290 -0.757278 -1.568684 0 M V30 30 H 4.075284 -1.538901 -1.127079 0 M V30 31 H 4.685536 -2.246704 0.831095 0 M V30 32 H 6.281692 -1.570457 1.072153 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 16 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 19 M V30 9 1 6 7 M V30 10 1 6 20 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 25 M V30 24 1 14 15 M V30 25 1 14 26 M V30 26 1 15 27 M V30 27 1 16 17 M V30 28 1 16 18 M V30 29 1 16 28 M V30 30 1 17 18 M V30 31 1 17 29 M V30 32 1 17 30 M V30 33 1 18 31 M V30 34 1 18 32 M V30 END BOND M V30 END CTAB M END [\V3000]

0edbc7bacae9cf1404e9391040a50b510885996034e8dd3e967f03f994dad58d

[H]C1C([H])C(NC(O)C2([H])C([H])([H])C2([H])[H])N([H])C([H])C1C1C([H])C([H])N([H])C([H])C1[H]

[XYZ] 32 H14 C14 N3 O1 O 3.506 1.906 0.088 C 3.648 0.685 0.221 N 2.459 -0.165 0.181 C 1.196 0.062 0.249 C 0.400 -1.120 0.083 C -0.981 -1.083 0.103 C -1.517 0.278 -0.059 C -2.913 0.321 -0.343 C -3.746 1.406 0.202 C -5.058 1.406 -0.229 N -5.583 0.439 -0.929 C -4.957 -0.722 -1.193 C -3.618 -0.826 -0.985 C -0.716 1.407 0.054 N 0.565 1.369 0.230 C 4.899 -0.246 0.224 C 4.681 -1.746 -0.131 C 5.406 -1.343 1.099 H 1.002 -2.046 0.176 H -1.717 -1.834 0.211 H -3.254 2.144 0.845 H -5.709 2.204 0.146 H -6.603 0.494 -1.057 H -5.574 -1.563 -1.654 H -3.017 -1.697 -1.195 H -1.008 2.405 0.105 H 1.194 2.080 0.516 H 5.627 0.162 -0.555 H 5.038 -2.173 -1.086 H 3.636 -2.092 0.045 H 4.863 -1.496 2.028 H 6.496 -1.502 1.265[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 3.5056 1.9055 0.0882 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6485 0.6852 0.2215 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4587 -0.1654 0.1815 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1957 0.0615 0.2486 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4003 -1.1200 0.0833 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9806 -1.0832 0.1025 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5170 0.2776 -0.0593 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9133 0.3214 -0.3431 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7458 1.4064 0.2022 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0582 1.4056 -0.2295 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.5825 0.4388 -0.9293 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9565 -0.7220 -1.1930 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6179 -0.8257 -0.9850 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7163 1.4070 0.0537 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5650 1.3693 0.2303 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8993 -0.2463 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6805 -1.7457 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4056 -1.3430 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 -2.0460 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7173 -1.8338 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2538 2.1440 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7092 2.2038 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6030 0.4944 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5742 -1.5629 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 -1.6971 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0077 2.4046 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 2.0804 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6269 0.1621 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0383 -2.1732 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6358 -2.0923 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8632 -1.4959 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4956 -1.5020 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 25 1 0 14 15 1 0 14 26 1 0 15 27 1 0 16 17 1 0 16 18 1 0 16 28 1 0 17 18 1 0 17 29 1 0 17 30 1 0 18 31 1 0 18 32 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 O 3.505608 1.905503 0.088225 0 VAL=1 M V30 2 C 3.648490 0.685202 0.221493 0 VAL=3 M V30 3 N 2.458667 -0.165379 0.181495 0 VAL=2 M V30 4 C 1.195658 0.061538 0.248550 0 VAL=3 M V30 5 C 0.400270 -1.120036 0.083318 0 VAL=3 M V30 6 C -0.980604 -1.083153 0.102503 0 VAL=3 M V30 7 C -1.517047 0.277583 -0.059315 0 VAL=3 M V30 8 C -2.913337 0.321389 -0.343094 0 VAL=3 M V30 9 C -3.745801 1.406402 0.202244 0 VAL=3 M V30 10 C -5.058221 1.405550 -0.229492 0 VAL=3 M V30 11 N -5.582545 0.438808 -0.929285 0 M V30 12 C -4.956504 -0.722000 -1.192967 0 VAL=3 M V30 13 C -3.617868 -0.825708 -0.985033 0 VAL=3 M V30 14 C -0.716333 1.406979 0.053697 0 VAL=3 M V30 15 N 0.565047 1.369301 0.230299 0 M V30 16 C 4.899298 -0.246283 0.223646 0 M V30 17 C 4.680513 -1.745750 -0.130782 0 M V30 18 C 5.405635 -1.343022 1.099334 0 M V30 19 H 1.001813 -2.045952 0.175769 0 M V30 20 H -1.717331 -1.833838 0.211264 0 M V30 21 H -3.253824 2.144038 0.845315 0 M V30 22 H -5.709201 2.203780 0.146048 0 M V30 23 H -6.602959 0.494389 -1.057002 0 M V30 24 H -5.574249 -1.562877 -1.654308 0 M V30 25 H -3.017423 -1.697085 -1.194540 0 M V30 26 H -1.007740 2.404565 0.104807 0 M V30 27 H 1.193559 2.080410 0.515897 0 M V30 28 H 5.626870 0.162069 -0.555040 0 M V30 29 H 5.038303 -2.173234 -1.085752 0 M V30 30 H 3.635834 -2.092287 0.044728 0 M V30 31 H 4.863214 -1.495950 2.027885 0 M V30 32 H 6.495553 -1.501954 1.264751 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 16 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 19 M V30 9 1 6 7 M V30 10 1 6 20 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 25 M V30 24 1 14 15 M V30 25 1 14 26 M V30 26 1 15 27 M V30 27 1 16 17 M V30 28 1 16 18 M V30 29 1 16 28 M V30 30 1 17 18 M V30 31 1 17 29 M V30 32 1 17 30 M V30 33 1 18 31 M V30 34 1 18 32 M V30 END BOND M V30 END CTAB M END [\V3000]

97b2a95057d2dbe42ffcf2ed7202b645302b329058496417335af2eb038b1d83

[H]C1C([H])C(NC(O)C2([H])C([H])([H])C2([H])[H])N([H])C([H])C1C1C([H])C([H])N([H])C([H])C1[H]

[XYZ] 32 H14 C14 N3 O1 O 3.013 1.721 0.225 C 3.404 0.561 0.294 N 2.550 -0.550 0.249 C 1.270 -0.391 0.115 C 0.357 -1.491 0.079 C -0.973 -1.281 -0.080 C -1.508 0.054 -0.195 C -2.914 0.303 -0.351 C -3.504 1.585 -0.170 C -4.842 1.773 -0.319 N -5.649 0.748 -0.666 C -5.149 -0.493 -0.854 C -3.815 -0.735 -0.703 C -0.580 1.100 -0.143 N 0.705 0.877 0.007 C 4.823 0.216 0.421 C 5.320 -1.040 -0.273 C 5.183 -1.030 1.200 H 0.767 -2.492 0.156 H -1.654 -2.124 -0.089 H -2.894 2.423 0.139 H -5.327 2.730 -0.177 H -6.639 0.917 -0.785 H -5.870 -1.254 -1.142 H -3.454 -1.740 -0.886 H -0.886 2.135 -0.238 H 1.459 1.610 0.049 H 5.496 1.061 0.491 H 6.310 -0.979 -0.711 H 4.600 -1.596 -0.860 H 4.368 -1.586 1.632 H 6.082 -0.977 1.803[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 3.0130 1.7215 0.2251 O 0 0 0 0 0 1 0 0 0 0 0 0 3.4037 0.5608 0.2943 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5499 -0.5499 0.2488 N 0 0 0 0 0 2 0 0 0 0 0 0 1.2702 -0.3906 0.1147 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3574 -1.4915 0.0787 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9728 -1.2808 -0.0799 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5077 0.0545 -0.1947 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9145 0.3030 -0.3513 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5044 1.5850 -0.1697 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8425 1.7730 -0.3191 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.6489 0.7475 -0.6659 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1486 -0.4933 -0.8543 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8153 -0.7352 -0.7028 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5802 1.1004 -0.1433 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7053 0.8768 0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8234 0.2164 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3204 -1.0400 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1827 -1.0301 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7668 -2.4924 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 -2.1237 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8943 2.4227 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3266 2.7298 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6388 0.9175 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8704 -1.2538 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4542 -1.7402 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8861 2.1346 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4593 1.6096 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4963 1.0612 0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 -0.9789 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5996 -1.5965 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3676 -1.5858 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0823 -0.9772 1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 25 1 0 14 15 1 0 14 26 1 0 15 27 1 0 16 17 1 0 16 18 1 0 16 28 1 0 17 18 1 0 17 29 1 0 17 30 1 0 18 31 1 0 18 32 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 O 3.012963 1.721450 0.225089 0 VAL=1 M V30 2 C 3.403656 0.560816 0.294321 0 VAL=3 M V30 3 N 2.549851 -0.549924 0.248753 0 VAL=2 M V30 4 C 1.270187 -0.390644 0.114733 0 VAL=3 M V30 5 C 0.357412 -1.491484 0.078707 0 VAL=3 M V30 6 C -0.972770 -1.280816 -0.079882 0 VAL=3 M V30 7 C -1.507700 0.054488 -0.194735 0 VAL=3 M V30 8 C -2.914488 0.302958 -0.351341 0 VAL=3 M V30 9 C -3.504441 1.584979 -0.169667 0 VAL=3 M V30 10 C -4.842494 1.772963 -0.319094 0 VAL=3 M V30 11 N -5.648944 0.747506 -0.665933 0 M V30 12 C -5.148555 -0.493328 -0.854294 0 VAL=3 M V30 13 C -3.815321 -0.735216 -0.702789 0 VAL=3 M V30 14 C -0.580214 1.100431 -0.143257 0 VAL=3 M V30 15 N 0.705300 0.876792 0.007195 0 M V30 16 C 4.823353 0.216448 0.421466 0 M V30 17 C 5.320384 -1.039983 -0.273075 0 M V30 18 C 5.182712 -1.030106 1.199544 0 M V30 19 H 0.766785 -2.492350 0.155668 0 M V30 20 H -1.654259 -2.123742 -0.089122 0 M V30 21 H -2.894250 2.422661 0.138503 0 M V30 22 H -5.326593 2.729836 -0.176789 0 M V30 23 H -6.638790 0.917467 -0.784982 0 M V30 24 H -5.870389 -1.253841 -1.141709 0 M V30 25 H -3.454200 -1.740200 -0.886168 0 M V30 26 H -0.886080 2.134611 -0.238125 0 M V30 27 H 1.459326 1.609600 0.048772 0 M V30 28 H 5.496279 1.061243 0.491449 0 M V30 29 H 6.309951 -0.978902 -0.711012 0 M V30 30 H 4.599607 -1.596486 -0.860075 0 M V30 31 H 4.367559 -1.585831 1.632314 0 M V30 32 H 6.082321 -0.977214 1.803235 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 16 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 19 M V30 9 1 6 7 M V30 10 1 6 20 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 25 M V30 24 1 14 15 M V30 25 1 14 26 M V30 26 1 15 27 M V30 27 1 16 17 M V30 28 1 16 18 M V30 29 1 16 28 M V30 30 1 17 18 M V30 31 1 17 29 M V30 32 1 17 30 M V30 33 1 18 31 M V30 34 1 18 32 M V30 END BOND M V30 END CTAB M END [\V3000]

09a9d1fb8a811f786e7a4c572063e6e74e7f3fdc017c5cc055bf41361a8dae82

[H]C1C([H])C(NC(O)C2([H])C([H])([H])C2([H])[H])N([H])C([H])C1C1C([H])C([H])N([H])C([H])C1[H]

[XYZ] 32 H14 C14 N3 O1 O 2.960 1.754 0.296 C 3.362 0.575 0.321 N 2.558 -0.541 0.389 C 1.264 -0.416 0.255 C 0.341 -1.485 0.300 C -0.961 -1.266 0.065 C -1.503 0.040 -0.089 C -2.913 0.281 -0.305 C -3.516 1.574 -0.051 C -4.819 1.784 -0.381 N -5.595 0.744 -0.811 C -5.118 -0.467 -1.085 C -3.787 -0.731 -0.835 C -0.564 1.100 -0.055 N 0.719 0.829 0.077 C 4.817 0.240 0.217 C 5.111 -1.140 -0.457 C 5.335 -0.947 1.052 H 0.750 -2.481 0.508 H -1.701 -2.101 0.102 H -2.937 2.387 0.354 H -5.305 2.745 -0.263 H -6.580 0.864 -0.941 H -5.759 -1.211 -1.514 H -3.405 -1.679 -1.200 H -0.843 2.116 -0.269 H 1.589 1.521 0.127 H 5.506 1.077 0.015 H 5.964 -1.102 -1.191 H 4.182 -1.718 -0.772 H 4.565 -1.393 1.786 H 6.382 -0.942 1.442[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 2.9600 1.7543 0.2960 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3621 0.5748 0.3206 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5578 -0.5409 0.3889 N 0 0 0 0 0 2 0 0 0 0 0 0 1.2639 -0.4162 0.2555 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3411 -1.4851 0.2996 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9613 -1.2660 0.0649 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5029 0.0401 -0.0891 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9126 0.2808 -0.3051 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5162 1.5737 -0.0513 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8186 1.7838 -0.3809 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.5946 0.7438 -0.8107 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1180 -0.4673 -1.0847 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7867 -0.7306 -0.8353 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5640 1.0997 -0.0545 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7187 0.8287 0.0765 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8175 0.2403 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1107 -1.1398 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 -0.9466 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 -2.4805 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7012 -2.1011 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9369 2.3870 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3046 2.7450 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5802 0.8635 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7594 -1.2113 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4045 -1.6786 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 2.1156 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 1.5207 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5064 1.0769 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.1019 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1818 -1.7181 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5646 -1.3933 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3817 -0.9419 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 25 1 0 14 15 1 0 14 26 1 0 15 27 1 0 16 17 1 0 16 18 1 0 16 28 1 0 17 18 1 0 17 29 1 0 17 30 1 0 18 31 1 0 18 32 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 O 2.960044 1.754257 0.295965 0 VAL=1 M V30 2 C 3.362150 0.574849 0.320591 0 VAL=3 M V30 3 N 2.557838 -0.540915 0.388923 0 VAL=2 M V30 4 C 1.263894 -0.416154 0.255487 0 VAL=3 M V30 5 C 0.341076 -1.485103 0.299563 0 VAL=3 M V30 6 C -0.961304 -1.266048 0.064900 0 VAL=3 M V30 7 C -1.502881 0.040131 -0.089096 0 VAL=3 M V30 8 C -2.912554 0.280779 -0.305069 0 VAL=3 M V30 9 C -3.516167 1.573656 -0.051299 0 VAL=3 M V30 10 C -4.818598 1.783822 -0.380883 0 VAL=3 M V30 11 N -5.594578 0.743760 -0.810670 0 M V30 12 C -5.118017 -0.467268 -1.084704 0 VAL=3 M V30 13 C -3.786677 -0.730633 -0.835314 0 VAL=3 M V30 14 C -0.563984 1.099670 -0.054543 0 VAL=3 M V30 15 N 0.718705 0.828661 0.076508 0 M V30 16 C 4.817466 0.240300 0.216841 0 M V30 17 C 5.110729 -1.139843 -0.457332 0 M V30 18 C 5.334594 -0.946602 1.052047 0 M V30 19 H 0.749526 -2.480510 0.507966 0 M V30 20 H -1.701174 -2.101072 0.102457 0 M V30 21 H -2.936905 2.387028 0.353986 0 M V30 22 H -5.304588 2.745048 -0.263499 0 M V30 23 H -6.580227 0.863503 -0.940611 0 M V30 24 H -5.759431 -1.211290 -1.513587 0 M V30 25 H -3.404521 -1.678584 -1.199946 0 M V30 26 H -0.843470 2.115624 -0.268960 0 M V30 27 H 1.588965 1.520700 0.127105 0 M V30 28 H 5.506389 1.076904 0.015155 0 M V30 29 H 5.964067 -1.101924 -1.191096 0 M V30 30 H 4.181772 -1.718104 -0.772081 0 M V30 31 H 4.564567 -1.393338 1.785557 0 M V30 32 H 6.381657 -0.941937 1.442257 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 16 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 19 M V30 9 1 6 7 M V30 10 1 6 20 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 25 M V30 24 1 14 15 M V30 25 1 14 26 M V30 26 1 15 27 M V30 27 1 16 17 M V30 28 1 16 18 M V30 29 1 16 28 M V30 30 1 17 18 M V30 31 1 17 29 M V30 32 1 17 30 M V30 33 1 18 31 M V30 34 1 18 32 M V30 END BOND M V30 END CTAB M END [\V3000]

5b25853affd9b48ef669f1f4fbdbdee06327f0aa63b82374a71273b83d8e1d3a

[H]C1C([H])C(NC(O)C2([H])C([H])([H])C2([H])[H])N([H])C([H])C1C1C([H])C([H])N([H])C([H])C1[H]

[XYZ] 32 H14 C14 N3 O1 O 3.100 1.815 0.192 C 3.484 0.639 0.251 N 2.646 -0.434 -0.164 C 1.361 -0.353 -0.297 C 0.563 -1.495 -0.571 C -0.808 -1.304 -0.479 C -1.471 -0.025 -0.237 C -2.903 0.244 -0.302 C -3.442 1.594 -0.316 C -4.838 1.808 -0.421 N -5.770 0.751 -0.444 C -5.279 -0.514 -0.510 C -3.969 -0.806 -0.312 C -0.569 1.112 -0.018 N 0.713 0.907 0.012 C 4.843 0.221 0.599 C 5.206 -1.263 0.153 C 4.884 -0.999 1.592 H 1.021 -2.513 -0.805 H -1.497 -2.163 -0.638 H -2.929 2.597 -0.373 H -5.237 2.827 -0.491 H -6.751 0.869 -0.420 H -6.080 -1.350 -0.474 H -3.769 -1.844 -0.406 H -0.934 2.163 0.142 H 1.410 1.665 0.315 H 5.586 1.046 0.609 H 6.340 -1.342 -0.024 H 4.628 -1.887 -0.522 H 3.801 -1.311 1.952 H 5.713 -0.947 2.319[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 3.1005 1.8153 0.1919 O 0 0 0 0 0 1 0 0 0 0 0 0 3.4841 0.6387 0.2510 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6461 -0.4337 -0.1642 N 0 0 0 0 0 2 0 0 0 0 0 0 1.3614 -0.3525 -0.2972 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5630 -1.4951 -0.5712 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8079 -1.3043 -0.4788 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4714 -0.0251 -0.2373 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9025 0.2442 -0.3022 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4420 1.5940 -0.3160 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8378 1.8075 -0.4212 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.7697 0.7508 -0.4444 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2786 -0.5142 -0.5103 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9693 -0.8061 -0.3123 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5689 1.1120 -0.0182 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7128 0.9070 0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8434 0.2209 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2063 -1.2628 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8838 -0.9988 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 -2.5131 -0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 -2.1631 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 2.5966 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2375 2.8270 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7508 0.8689 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0796 -1.3501 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 -1.8444 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9337 2.1633 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4097 1.6650 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 1.0462 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3399 -1.3417 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6283 -1.8871 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 -1.3111 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7134 -0.9467 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 25 1 0 14 15 1 0 14 26 1 0 15 27 1 0 16 17 1 0 16 18 1 0 16 28 1 0 17 18 1 0 17 29 1 0 17 30 1 0 18 31 1 0 18 32 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 O 3.100491 1.815332 0.191891 0 VAL=1 M V30 2 C 3.484106 0.638716 0.250961 0 VAL=3 M V30 3 N 2.646099 -0.433685 -0.164223 0 VAL=2 M V30 4 C 1.361429 -0.352514 -0.297199 0 VAL=3 M V30 5 C 0.562957 -1.495095 -0.571181 0 VAL=3 M V30 6 C -0.807945 -1.304267 -0.478800 0 VAL=3 M V30 7 C -1.471356 -0.025096 -0.237322 0 VAL=3 M V30 8 C -2.902501 0.244227 -0.302172 0 VAL=3 M V30 9 C -3.441986 1.594020 -0.316014 0 VAL=3 M V30 10 C -4.837790 1.807548 -0.421221 0 VAL=3 M V30 11 N -5.769719 0.750776 -0.444388 0 M V30 12 C -5.278614 -0.514243 -0.510340 0 VAL=3 M V30 13 C -3.969270 -0.806097 -0.312284 0 VAL=3 M V30 14 C -0.568942 1.111965 -0.018243 0 VAL=3 M V30 15 N 0.712751 0.906989 0.012120 0 M V30 16 C 4.843437 0.220879 0.599430 0 M V30 17 C 5.206317 -1.262763 0.153255 0 M V30 18 C 4.883782 -0.998779 1.592280 0 M V30 19 H 1.020561 -2.513131 -0.804705 0 M V30 20 H -1.496857 -2.163144 -0.638309 0 M V30 21 H -2.929417 2.596641 -0.373186 0 M V30 22 H -5.237466 2.826976 -0.490633 0 M V30 23 H -6.750764 0.868904 -0.420161 0 M V30 24 H -6.079649 -1.350134 -0.474191 0 M V30 25 H -3.768972 -1.844442 -0.405770 0 M V30 26 H -0.933735 2.163260 0.142304 0 M V30 27 H 1.409652 1.664993 0.315151 0 M V30 28 H 5.585681 1.046177 0.609168 0 M V30 29 H 6.339872 -1.341714 -0.023737 0 M V30 30 H 4.628297 -1.887138 -0.522075 0 M V30 31 H 3.801042 -1.311140 1.951508 0 M V30 32 H 5.713432 -0.946709 2.318515 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 16 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 19 M V30 9 1 6 7 M V30 10 1 6 20 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 25 M V30 24 1 14 15 M V30 25 1 14 26 M V30 26 1 15 27 M V30 27 1 16 17 M V30 28 1 16 18 M V30 29 1 16 28 M V30 30 1 17 18 M V30 31 1 17 29 M V30 32 1 17 30 M V30 33 1 18 31 M V30 34 1 18 32 M V30 END BOND M V30 END CTAB M END [\V3000]

0e27fdb8bc7fda809088c9100f7c636e947bcac52d0fc6ca032483d7b1de7b2c

[H]C1C([H])C(NC(O)C2([H])C([H])([H])C2([H])[H])N([H])C([H])C1C1C([H])C([H])N([H])C([H])C1[H]

[XYZ] 32 H14 C14 N3 O1 O 3.056 1.178 0.576 C 3.356 0.012 0.340 N 2.432 -0.982 -0.011 C 1.170 -0.708 -0.104 C 0.196 -1.695 -0.457 C -1.117 -1.379 -0.540 C -1.583 -0.041 -0.290 C -2.971 0.314 -0.370 C -3.995 -0.666 -0.442 C -5.311 -0.312 -0.516 N -5.669 0.991 -0.527 C -4.742 1.971 -0.463 C -3.415 1.663 -0.384 C -0.606 0.898 0.047 N 0.667 0.566 0.134 C 4.732 -0.491 0.400 C 5.835 0.471 0.003 C 5.651 0.136 1.430 H 0.554 -2.697 -0.657 H -1.830 -2.143 -0.825 H -3.753 -1.720 -0.424 H -6.115 -1.036 -0.565 H -6.649 1.237 -0.586 H -5.111 2.989 -0.484 H -2.707 2.480 -0.350 H -0.841 1.931 0.281 H 1.443 1.219 0.393 H 4.859 -1.543 0.170 H 5.518 1.449 -0.337 H 6.675 0.050 -0.534 H 5.207 0.883 2.077 H 6.360 -0.524 1.913[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 3.0556 1.1779 0.5758 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3559 0.0123 0.3403 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4325 -0.9815 -0.0111 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1704 -0.7080 -0.1037 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1964 -1.6952 -0.4566 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1167 -1.3791 -0.5398 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5826 -0.0409 -0.2897 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9706 0.3143 -0.3697 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9953 -0.6657 -0.4423 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3108 -0.3119 -0.5164 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.6690 0.9907 -0.5273 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7417 1.9711 -0.4631 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4150 1.6630 -0.3836 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6056 0.8980 0.0468 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6672 0.5660 0.1343 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.4910 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8348 0.4708 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6510 0.1359 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5536 -2.6975 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 -2.1431 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 -1.7199 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1154 -1.0358 -0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6493 1.2366 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1110 2.9894 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7066 2.4804 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 1.9311 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4435 1.2187 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8586 -1.5429 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5178 1.4493 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6749 0.0498 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2071 0.8829 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3598 -0.5244 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 25 1 0 14 15 1 0 14 26 1 0 15 27 1 0 16 17 1 0 16 18 1 0 16 28 1 0 17 18 1 0 17 29 1 0 17 30 1 0 18 31 1 0 18 32 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 O 3.055570 1.177858 0.575845 0 VAL=1 M V30 2 C 3.355859 0.012338 0.340276 0 VAL=3 M V30 3 N 2.432495 -0.981535 -0.011135 0 VAL=2 M V30 4 C 1.170389 -0.708044 -0.103701 0 VAL=3 M V30 5 C 0.196400 -1.695230 -0.456599 0 VAL=3 M V30 6 C -1.116693 -1.379128 -0.539821 0 VAL=3 M V30 7 C -1.582550 -0.040913 -0.289740 0 VAL=3 M V30 8 C -2.970589 0.314278 -0.369664 0 VAL=3 M V30 9 C -3.995319 -0.665678 -0.442278 0 VAL=3 M V30 10 C -5.310769 -0.311900 -0.516448 0 VAL=3 M V30 11 N -5.668955 0.990710 -0.527324 0 M V30 12 C -4.741676 1.971129 -0.463147 0 VAL=3 M V30 13 C -3.415028 1.662958 -0.383597 0 VAL=3 M V30 14 C -0.605578 0.898014 0.046837 0 VAL=3 M V30 15 N 0.667214 0.565966 0.134329 0 M V30 16 C 4.732066 -0.491045 0.400072 0 M V30 17 C 5.834821 0.470794 0.003270 0 M V30 18 C 5.651028 0.135944 1.430032 0 M V30 19 H 0.553620 -2.697450 -0.656621 0 M V30 20 H -1.829894 -2.143122 -0.824509 0 M V30 21 H -3.752814 -1.719869 -0.423716 0 M V30 22 H -6.115384 -1.035805 -0.565082 0 M V30 23 H -6.649339 1.236612 -0.585959 0 M V30 24 H -5.111034 2.989438 -0.484469 0 M V30 25 H -2.706643 2.480403 -0.349702 0 M V30 26 H -0.840914 1.931098 0.281326 0 M V30 27 H 1.443483 1.218714 0.393407 0 M V30 28 H 4.858556 -1.542920 0.169541 0 M V30 29 H 5.517847 1.449338 -0.336644 0 M V30 30 H 6.674929 0.049763 -0.533963 0 M V30 31 H 5.207050 0.882936 2.076913 0 M V30 32 H 6.359800 -0.524434 1.912960 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 16 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 19 M V30 9 1 6 7 M V30 10 1 6 20 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 25 M V30 24 1 14 15 M V30 25 1 14 26 M V30 26 1 15 27 M V30 27 1 16 17 M V30 28 1 16 18 M V30 29 1 16 28 M V30 30 1 17 18 M V30 31 1 17 29 M V30 32 1 17 30 M V30 33 1 18 31 M V30 34 1 18 32 M V30 END BOND M V30 END CTAB M END [\V3000]

b6510d30722627c998b359e820ec074bf94ed5ca5ca9c9697ec4ecb693b45035

[H]C1C([H])C(NC(O)C2([H])C([H])([H])C2([H])[H])N([H])C([H])C1C1C([H])C([H])N([H])C([H])C1[H]

[XYZ] 32 H14 C14 N3 O1 O 2.919 1.061 1.425 C 3.287 0.137 0.757 N 2.492 -0.701 -0.021 C 1.217 -0.469 -0.232 C 0.331 -1.316 -1.085 C -1.023 -1.120 -1.182 C -1.651 -0.154 -0.437 C -3.040 0.159 -0.514 C -4.016 -0.611 0.124 C -5.326 -0.147 0.164 N -5.590 1.097 -0.354 C -4.724 1.742 -1.172 C -3.396 1.322 -1.189 C -0.751 0.696 0.390 N 0.548 0.495 0.576 C 4.721 -0.444 0.751 C 5.677 -0.091 -0.381 C 6.016 0.284 1.011 H 0.769 -1.867 -1.874 H -1.653 -1.811 -1.868 H -3.942 -1.664 0.472 H -6.077 -0.482 0.827 H -6.379 1.631 0.023 H -5.157 2.568 -1.741 H -2.683 2.018 -1.721 H -1.202 1.587 0.826 H 1.306 1.048 1.100 H 4.558 -1.463 1.103 H 5.351 0.599 -1.156 H 6.247 -0.947 -0.835 H 6.053 1.331 1.312 H 6.878 -0.303 1.382[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 2.9192 1.0613 1.4253 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2869 0.1373 0.7566 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4916 -0.7007 -0.0214 N 0 0 0 0 0 2 0 0 0 0 0 0 1.2172 -0.4690 -0.2315 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3308 -1.3157 -1.0851 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0233 -1.1201 -1.1817 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6506 -0.1537 -0.4366 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0404 0.1591 -0.5144 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0157 -0.6109 0.1243 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3263 -0.1474 0.1640 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.5897 1.0965 -0.3542 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7241 1.7423 -1.1717 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3958 1.3217 -1.1895 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7505 0.6960 0.3898 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5485 0.4947 0.5759 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -0.4441 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6774 -0.0910 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0160 0.2842 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 -1.8667 -1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6526 -1.8115 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9421 -1.6637 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0773 -0.4825 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3794 1.6310 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1571 2.5677 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6830 2.0175 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 1.5868 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 1.0480 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -1.4625 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3509 0.5992 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2468 -0.9474 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0533 1.3314 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8783 -0.3028 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 25 1 0 14 15 1 0 14 26 1 0 15 27 1 0 16 17 1 0 16 18 1 0 16 28 1 0 17 18 1 0 17 29 1 0 17 30 1 0 18 31 1 0 18 32 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 O 2.919219 1.061296 1.425327 0 VAL=1 M V30 2 C 3.286877 0.137283 0.756628 0 VAL=3 M V30 3 N 2.491556 -0.700714 -0.021410 0 VAL=2 M V30 4 C 1.217168 -0.468996 -0.231546 0 VAL=3 M V30 5 C 0.330763 -1.315677 -1.085064 0 VAL=3 M V30 6 C -1.023254 -1.120119 -1.181699 0 VAL=3 M V30 7 C -1.650565 -0.153712 -0.436582 0 VAL=3 M V30 8 C -3.040393 0.159089 -0.514379 0 VAL=3 M V30 9 C -4.015744 -0.610904 0.124333 0 VAL=3 M V30 10 C -5.326319 -0.147412 0.163958 0 VAL=3 M V30 11 N -5.589679 1.096528 -0.354221 0 M V30 12 C -4.724123 1.742329 -1.171728 0 VAL=3 M V30 13 C -3.395845 1.321748 -1.189454 0 VAL=3 M V30 14 C -0.750515 0.695954 0.389760 0 VAL=3 M V30 15 N 0.548466 0.494717 0.575927 0 M V30 16 C 4.721223 -0.444080 0.751102 0 M V30 17 C 5.677400 -0.091011 -0.381076 0 M V30 18 C 6.015973 0.284200 1.011200 0 M V30 19 H 0.768854 -1.866662 -1.874172 0 M V30 20 H -1.652575 -1.811478 -1.867581 0 M V30 21 H -3.942100 -1.663679 0.472244 0 M V30 22 H -6.077278 -0.482467 0.827444 0 M V30 23 H -6.379382 1.631017 0.023162 0 M V30 24 H -5.157074 2.567672 -1.741111 0 M V30 25 H -2.683031 2.017534 -1.720875 0 M V30 26 H -1.202244 1.586765 0.826069 0 M V30 27 H 1.305978 1.048028 1.099636 0 M V30 28 H 4.557564 -1.462510 1.103073 0 M V30 29 H 5.350911 0.599210 -1.155632 0 M V30 30 H 6.246833 -0.947435 -0.834649 0 M V30 31 H 6.053309 1.331382 1.312366 0 M V30 32 H 6.878300 -0.302825 1.381986 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 16 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 19 M V30 9 1 6 7 M V30 10 1 6 20 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 25 M V30 24 1 14 15 M V30 25 1 14 26 M V30 26 1 15 27 M V30 27 1 16 17 M V30 28 1 16 18 M V30 29 1 16 28 M V30 30 1 17 18 M V30 31 1 17 29 M V30 32 1 17 30 M V30 33 1 18 31 M V30 34 1 18 32 M V30 END BOND M V30 END CTAB M END [\V3000]

9e79b65321def15475bc01d6328f14e16a038d552dad7f7e8da982aabfd0af49

[H]C1C([H])C(NC(O)C2([H])C([H])([H])C2([H])[H])N([H])C([H])C1C1C([H])C([H])N([H])C([H])C1[H]

[XYZ] 32 H14 C14 N3 O1 O 2.825 0.990 0.858 C 3.263 -0.120 0.311 N 2.382 -0.956 -0.276 C 1.113 -0.905 0.004 C 0.146 -1.789 -0.411 C -1.157 -1.605 -0.204 C -1.644 -0.364 0.329 C -2.920 0.203 -0.071 C -3.999 -0.577 -0.497 C -5.159 0.016 -0.946 N -5.341 1.338 -1.173 C -4.282 2.111 -0.924 C -3.178 1.600 -0.291 C -0.694 0.460 0.926 N 0.624 0.250 0.755 C 4.713 -0.258 0.014 C 5.321 1.019 -0.327 C 5.709 0.384 0.911 H 0.488 -2.760 -0.771 H -1.839 -2.316 -0.775 H -3.996 -1.659 -0.302 H -6.055 -0.575 -1.026 H -6.272 1.723 -1.364 H -4.389 3.182 -1.144 H -2.402 2.352 -0.079 H -1.019 1.383 1.526 H 1.625 0.812 0.997 H 4.931 -1.097 -0.537 H 4.640 1.891 -0.391 H 5.914 1.061 -1.257 H 5.360 0.847 1.811 H 6.671 -0.088 0.947[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 2.8248 0.9896 0.8577 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2627 -0.1199 0.3106 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3817 -0.9557 -0.2764 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1130 -0.9050 0.0043 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1459 -1.7894 -0.4108 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1567 -1.6051 -0.2036 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6443 -0.3642 0.3289 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9205 0.2026 -0.0714 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9985 -0.5768 -0.4974 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1587 0.0164 -0.9463 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3413 1.3383 -1.1726 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2816 2.1106 -0.9244 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1778 1.6001 -0.2914 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6936 0.4596 0.9264 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6243 0.2496 0.7551 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7126 -0.2576 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3211 1.0192 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7093 0.3841 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4881 -2.7601 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -2.3159 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 -1.6590 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0553 -0.5755 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2721 1.7234 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3888 3.1822 -1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4015 2.3518 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 1.3834 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 0.8123 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9308 -1.0968 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 1.8911 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9138 1.0611 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3602 0.8474 1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6708 -0.0883 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 25 1 0 14 15 1 0 14 26 1 0 15 27 1 0 16 17 1 0 16 18 1 0 16 28 1 0 17 18 1 0 17 29 1 0 17 30 1 0 18 31 1 0 18 32 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 O 2.824796 0.989617 0.857740 0 VAL=1 M V30 2 C 3.262719 -0.119921 0.310555 0 VAL=3 M V30 3 N 2.381679 -0.955701 -0.276404 0 VAL=2 M V30 4 C 1.113002 -0.905012 0.004286 0 VAL=3 M V30 5 C 0.145877 -1.789408 -0.410832 0 VAL=3 M V30 6 C -1.156665 -1.605088 -0.203644 0 VAL=3 M V30 7 C -1.644300 -0.364241 0.328875 0 VAL=3 M V30 8 C -2.920493 0.202596 -0.071364 0 VAL=3 M V30 9 C -3.998519 -0.576762 -0.497429 0 VAL=3 M V30 10 C -5.158747 0.016417 -0.946304 0 VAL=3 M V30 11 N -5.341325 1.338282 -1.172597 0 M V30 12 C -4.281588 2.110577 -0.924430 0 VAL=3 M V30 13 C -3.177793 1.600144 -0.291401 0 VAL=3 M V30 14 C -0.693583 0.459593 0.926379 0 VAL=3 M V30 15 N 0.624270 0.249641 0.755106 0 M V30 16 C 4.712581 -0.257600 0.013622 0 M V30 17 C 5.321115 1.019153 -0.326832 0 M V30 18 C 5.709347 0.384116 0.911063 0 M V30 19 H 0.488081 -2.760149 -0.770508 0 M V30 20 H -1.839044 -2.315856 -0.774892 0 M V30 21 H -3.995643 -1.658991 -0.302148 0 M V30 22 H -6.055335 -0.575490 -1.026267 0 M V30 23 H -6.272104 1.723367 -1.364309 0 M V30 24 H -4.388791 3.182206 -1.144249 0 M V30 25 H -2.401505 2.351802 -0.078768 0 M V30 26 H -1.018527 1.383435 1.526001 0 M V30 27 H 1.625001 0.812279 0.997126 0 M V30 28 H 4.930782 -1.096778 -0.536753 0 M V30 29 H 4.640226 1.891082 -0.390784 0 M V30 30 H 5.913757 1.061117 -1.257105 0 M V30 31 H 5.360233 0.847394 1.810987 0 M V30 32 H 6.670802 -0.088312 0.946518 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 16 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 19 M V30 9 1 6 7 M V30 10 1 6 20 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 25 M V30 24 1 14 15 M V30 25 1 14 26 M V30 26 1 15 27 M V30 27 1 16 17 M V30 28 1 16 18 M V30 29 1 16 28 M V30 30 1 17 18 M V30 31 1 17 29 M V30 32 1 17 30 M V30 33 1 18 31 M V30 34 1 18 32 M V30 END BOND M V30 END CTAB M END [\V3000]

4a9baa800281f3a883d767742f90412c5c1a3a9b55229ba99417fb7b9812ea78

[H].[H]OC(NC1NC([H])C(C2CC([H])N([H])C([H])C2[H])C([H])C1[H])C1([H])C([H])([H])C1([H])[H]

[XYZ] 32 H14 C14 N3 O1 O 2.630 0.985 0.979 C 3.187 -0.149 0.475 N 2.480 -1.245 0.193 C 1.223 -0.952 -0.233 C 0.170 -1.947 -0.222 C -1.176 -1.613 -0.230 C -1.557 -0.253 -0.415 C -2.859 0.295 -0.440 C -3.998 -0.570 -0.724 C -5.287 0.030 -0.774 N -5.318 1.370 -0.519 C -4.389 2.055 0.128 C -3.141 1.511 0.110 C -0.421 0.610 -0.583 N 0.819 0.287 -0.510 C 4.592 -0.240 0.385 C 5.467 0.923 -0.157 C 5.327 0.706 1.269 H 0.609 -2.929 -0.120 H -1.994 -2.335 0.007 H -3.769 -1.563 -1.330 H -6.173 -0.410 -1.206 H -6.252 1.791 -0.416 H -4.635 3.038 0.542 H -2.292 2.097 0.480 H -0.697 1.615 -0.838 H 1.689 0.989 0.712 H 4.968 -1.298 0.223 H 5.033 1.845 -0.398 H 6.205 0.483 -0.756 H 4.726 1.480 1.646 H 6.064 0.322 1.911[\XYZ]

[V2000] ChemNLP 3D 32 33 0 0 0 0 0 0 0 0999 V2000 2.6301 0.9849 0.9785 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1869 -0.1490 0.4749 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4804 -1.2447 0.1927 N 0 0 0 0 0 2 0 0 0 0 0 0 1.2229 -0.9518 -0.2325 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1703 -1.9469 -0.2223 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1762 -1.6126 -0.2304 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5574 -0.2534 -0.4146 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8595 0.2953 -0.4398 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9978 -0.5703 -0.7237 C 0 0 0 0 0 2 0 0 0 0 0 0 -5.2869 0.0296 -0.7737 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3183 1.3703 -0.5186 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3895 2.0552 0.1282 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1405 1.5115 0.1098 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4209 0.6099 -0.5828 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8189 0.2866 -0.5098 N 0 0 0 0 0 2 0 0 0 0 0 0 4.5925 -0.2404 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4674 0.9234 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3269 0.7063 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 -2.9288 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 -2.3346 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7688 -1.5634 -1.3302 H 0 0 0 0 0 15 0 0 0 0 0 0 -6.1726 -0.4100 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2523 1.7913 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6353 3.0376 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2921 2.0968 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 1.6150 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 0.9885 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9682 -1.2985 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 1.8447 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2054 0.4833 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7256 1.4797 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0639 0.3216 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 27 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 25 1 0 14 15 1 0 14 26 1 0 16 17 1 0 16 18 1 0 16 28 1 0 17 18 1 0 17 29 1 0 17 30 1 0 18 31 1 0 18 32 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 O 2.630092 0.984875 0.978549 0 M V30 2 C 3.186855 -0.149022 0.474945 0 VAL=3 M V30 3 N 2.480420 -1.244726 0.192683 0 VAL=2 M V30 4 C 1.222907 -0.951801 -0.232516 0 VAL=3 M V30 5 C 0.170302 -1.946936 -0.222324 0 VAL=3 M V30 6 C -1.176226 -1.612603 -0.230381 0 VAL=3 M V30 7 C -1.557426 -0.253388 -0.414575 0 VAL=3 M V30 8 C -2.859487 0.295332 -0.439782 0 VAL=3 M V30 9 C -3.997815 -0.570318 -0.723740 0 VAL=2 M V30 10 C -5.286857 0.029640 -0.773696 0 VAL=3 M V30 11 N -5.318279 1.370310 -0.518619 0 M V30 12 C -4.389488 2.055243 0.128217 0 VAL=3 M V30 13 C -3.140505 1.511463 0.109832 0 VAL=3 M V30 14 C -0.420920 0.609861 -0.582760 0 VAL=3 M V30 15 N 0.818854 0.286580 -0.509838 0 VAL=2 M V30 16 C 4.592473 -0.240371 0.384847 0 M V30 17 C 5.467416 0.923415 -0.157104 0 M V30 18 C 5.326906 0.706273 1.269342 0 M V30 19 H 0.608892 -2.928792 -0.120287 0 M V30 20 H -1.993870 -2.334621 0.006698 0 M V30 21 H -3.768789 -1.563368 -1.330153 0 VAL=-1 M V30 22 H -6.172583 -0.409999 -1.206065 0 M V30 23 H -6.252259 1.791308 -0.416319 0 M V30 24 H -4.635322 3.037582 0.542165 0 M V30 25 H -2.292148 2.096813 0.479778 0 M V30 26 H -0.697453 1.614985 -0.837580 0 M V30 27 H 1.689083 0.988534 0.712262 0 M V30 28 H 4.968198 -1.298487 0.223414 0 M V30 29 H 5.033285 1.844657 -0.398119 0 M V30 30 H 6.205423 0.483255 -0.756251 0 M V30 31 H 4.725575 1.479720 1.645752 0 M V30 32 H 6.063941 0.321627 1.910973 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 27 M V30 3 1 2 3 M V30 4 1 2 16 M V30 5 1 3 4 M V30 6 1 4 5 M V30 7 1 4 15 M V30 8 1 5 6 M V30 9 1 5 19 M V30 10 1 6 7 M V30 11 1 6 20 M V30 12 1 7 8 M V30 13 1 7 14 M V30 14 1 8 9 M V30 15 1 8 13 M V30 16 1 9 10 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 25 M V30 24 1 14 15 M V30 25 1 14 26 M V30 26 1 16 17 M V30 27 1 16 18 M V30 28 1 16 28 M V30 29 1 17 18 M V30 30 1 17 29 M V30 31 1 17 30 M V30 32 1 18 31 M V30 33 1 18 32 M V30 END BOND M V30 END CTAB M END [\V3000]

201517ad28e77e7d428b9dc46ef531a6eb8e78e6a6c7906c5b78b69c4c05aa2e

[H].[H]C1C([H])C(NC(O)C2C([H])([H])C2([H])[H])N([H])C([H])C1C1C([H])C([H])N([H])C([H])C1[H]

[XYZ] 32 H14 C14 N3 O1 O 3.107 1.105 1.072 C 3.383 0.051 0.367 N 2.382 -0.849 -0.095 C 1.109 -0.612 0.202 C 0.153 -1.616 -0.250 C -1.120 -1.349 -0.436 C -1.644 -0.030 -0.039 C -3.046 0.329 -0.261 C -4.008 -0.689 -0.280 C -5.303 -0.353 -0.755 N -5.651 0.931 -0.954 C -4.706 1.936 -0.891 C -3.386 1.664 -0.549 C -0.737 0.872 0.536 N 0.581 0.597 0.638 C 4.779 -0.426 -0.039 C 5.899 0.581 -0.345 C 5.857 -0.170 0.983 H 0.712 -2.533 -0.700 H -1.722 -2.108 -0.924 H -3.661 -1.714 -0.032 H -6.129 -0.994 -0.866 H -6.610 1.186 -1.437 H -5.108 2.886 -0.950 H -2.740 2.513 -0.572 H -1.067 1.825 0.964 H 1.351 1.249 1.005 H 4.712 -1.412 -0.733 H 5.606 1.680 -0.444 H 6.571 0.248 -1.142 H 5.639 0.337 1.997 H 6.576 -1.055 1.048[\XYZ]

[V2000] ChemNLP 3D 32 33 0 0 0 0 0 0 0 0999 V2000 3.1065 1.1051 1.0716 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3828 0.0507 0.3670 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3818 -0.8486 -0.0954 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1087 -0.6125 0.2021 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1533 -1.6159 -0.2497 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1198 -1.3489 -0.4360 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6441 -0.0301 -0.0387 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0461 0.3289 -0.2610 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0078 -0.6885 -0.2797 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3034 -0.3527 -0.7551 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.6509 0.9305 -0.9541 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7063 1.9359 -0.8911 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3860 1.6644 -0.5486 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7370 0.8724 0.5358 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5807 0.5965 0.6377 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 -0.4257 -0.0389 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8989 0.5808 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8572 -0.1696 0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.5329 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7215 -2.1077 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6608 -1.7142 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1287 -0.9939 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6101 1.1864 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1076 2.8859 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7401 2.5128 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 1.8253 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 1.2490 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7118 -1.4123 -0.7327 H 0 0 0 0 0 15 0 0 0 0 0 0 5.6057 1.6797 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5712 0.2482 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 0.3372 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5761 -1.0553 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 25 1 0 14 15 1 0 14 26 1 0 15 27 1 0 16 17 1 0 16 18 1 0 17 18 1 0 17 29 1 0 17 30 1 0 18 31 1 0 18 32 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 O 3.106539 1.105067 1.071619 0 VAL=1 M V30 2 C 3.382751 0.050682 0.367010 0 VAL=3 M V30 3 N 2.381848 -0.848562 -0.095414 0 VAL=2 M V30 4 C 1.108702 -0.612478 0.202061 0 VAL=3 M V30 5 C 0.153329 -1.615896 -0.249711 0 VAL=3 M V30 6 C -1.119831 -1.348932 -0.436034 0 VAL=3 M V30 7 C -1.644084 -0.030065 -0.038682 0 VAL=3 M V30 8 C -3.046064 0.328887 -0.260953 0 VAL=3 M V30 9 C -4.007761 -0.688525 -0.279686 0 VAL=3 M V30 10 C -5.303381 -0.352720 -0.755078 0 VAL=3 M V30 11 N -5.650922 0.930525 -0.954073 0 M V30 12 C -4.706251 1.935863 -0.891084 0 VAL=3 M V30 13 C -3.385954 1.664366 -0.548575 0 VAL=3 M V30 14 C -0.737006 0.872418 0.535815 0 VAL=3 M V30 15 N 0.580725 0.596538 0.637667 0 M V30 16 C 4.778998 -0.425691 -0.038915 0 VAL=3 M V30 17 C 5.898889 0.580825 -0.345054 0 M V30 18 C 5.857235 -0.169629 0.982763 0 M V30 19 H 0.711957 -2.532931 -0.699824 0 M V30 20 H -1.721519 -2.107742 -0.924006 0 M V30 21 H -3.660787 -1.714213 -0.032322 0 M V30 22 H -6.128734 -0.993913 -0.865915 0 M V30 23 H -6.610064 1.186420 -1.436774 0 M V30 24 H -5.107574 2.885869 -0.950105 0 M V30 25 H -2.740114 2.512793 -0.571617 0 M V30 26 H -1.067350 1.825312 0.964157 0 M V30 27 H 1.351293 1.248993 1.005316 0 M V30 28 H 4.711782 -1.412286 -0.732742 0 VAL=-1 M V30 29 H 5.605747 1.679704 -0.443849 0 M V30 30 H 6.571242 0.248162 -1.142009 0 M V30 31 H 5.639119 0.337219 1.997142 0 M V30 32 H 6.576074 -1.055319 1.048010 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 16 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 19 M V30 9 1 6 7 M V30 10 1 6 20 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 25 M V30 24 1 14 15 M V30 25 1 14 26 M V30 26 1 15 27 M V30 27 1 16 17 M V30 28 1 16 18 M V30 29 1 17 18 M V30 30 1 17 29 M V30 31 1 17 30 M V30 32 1 18 31 M V30 33 1 18 32 M V30 END BOND M V30 END CTAB M END [\V3000]

1d24c73d674ddd0d33d2f9ccd8eca60397d5f0d2dbdc9ecbb4970588a32724ff

[H]C1C([H])C(NC(O)C2([H])C([H])([H])C2([H])[H])N([H])C([H])C1C1C([H])C([H])N([H])C([H])C1[H]

[XYZ] 32 H14 C14 N3 O1 O 3.008 1.166 0.621 C 3.329 0.017 0.328 N 2.433 -1.022 0.034 C 1.172 -0.764 -0.045 C 0.199 -1.748 -0.371 C -1.117 -1.415 -0.472 C -1.580 -0.061 -0.258 C -2.958 0.334 -0.349 C -3.981 -0.644 -0.494 C -5.298 -0.290 -0.611 N -5.654 1.018 -0.628 C -4.721 1.986 -0.438 C -3.398 1.681 -0.277 C -0.592 0.896 0.030 N 0.663 0.536 0.136 C 4.725 -0.447 0.315 C 5.793 0.575 -0.042 C 5.676 0.114 1.360 H 0.513 -2.783 -0.517 H -1.843 -2.171 -0.725 H -3.742 -1.709 -0.435 H -6.090 -1.030 -0.710 H -6.629 1.239 -0.759 H -5.061 3.030 -0.450 H -2.703 2.497 -0.127 H -0.849 1.922 0.218 H 1.483 1.139 0.393 H 4.894 -1.480 0.010 H 5.470 1.577 -0.291 H 6.599 0.191 -0.658 H 5.237 0.783 2.102 H 6.372 -0.569 1.802[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 3.0078 1.1664 0.6208 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3286 0.0173 0.3277 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4332 -1.0217 0.0345 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1716 -0.7636 -0.0447 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1989 -1.7484 -0.3713 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1172 -1.4150 -0.4720 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5795 -0.0612 -0.2581 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9580 0.3336 -0.3492 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9810 -0.6435 -0.4944 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.2979 -0.2901 -0.6109 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.6543 1.0179 -0.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7207 1.9862 -0.4380 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3979 1.6806 -0.2766 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5917 0.8957 0.0302 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6629 0.5358 0.1365 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7255 -0.4467 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7933 0.5747 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6758 0.1144 1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5134 -2.7832 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8428 -2.1714 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7424 -1.7086 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0900 -1.0295 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6288 1.2394 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0614 3.0297 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7034 2.4975 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 1.9217 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4829 1.1387 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8943 -1.4803 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4705 1.5768 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5985 0.1907 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 0.7833 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3723 -0.5694 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 25 1 0 14 15 1 0 14 26 1 0 15 27 1 0 16 17 1 0 16 18 1 0 16 28 1 0 17 18 1 0 17 29 1 0 17 30 1 0 18 31 1 0 18 32 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 O 3.007779 1.166374 0.620786 0 VAL=1 M V30 2 C 3.328558 0.017295 0.327707 0 VAL=3 M V30 3 N 2.433158 -1.021669 0.034486 0 VAL=2 M V30 4 C 1.171647 -0.763569 -0.044705 0 VAL=3 M V30 5 C 0.198946 -1.748377 -0.371291 0 VAL=3 M V30 6 C -1.117171 -1.415016 -0.471960 0 VAL=3 M V30 7 C -1.579543 -0.061239 -0.258123 0 VAL=3 M V30 8 C -2.958013 0.333626 -0.349219 0 VAL=3 M V30 9 C -3.981023 -0.643528 -0.494374 0 VAL=3 M V30 10 C -5.297921 -0.290057 -0.610909 0 VAL=3 M V30 11 N -5.654303 1.017874 -0.628042 0 M V30 12 C -4.720699 1.986200 -0.437963 0 VAL=3 M V30 13 C -3.397878 1.680606 -0.276629 0 VAL=3 M V30 14 C -0.591699 0.895699 0.030225 0 VAL=3 M V30 15 N 0.662916 0.535800 0.136466 0 M V30 16 C 4.725464 -0.446710 0.315374 0 M V30 17 C 5.793277 0.574724 -0.042335 0 M V30 18 C 5.675757 0.114385 1.360206 0 M V30 19 H 0.513386 -2.783185 -0.517047 0 M V30 20 H -1.842805 -2.171419 -0.725275 0 M V30 21 H -3.742371 -1.708608 -0.435119 0 M V30 22 H -6.090007 -1.029545 -0.710500 0 M V30 23 H -6.628829 1.239415 -0.758832 0 M V30 24 H -5.061385 3.029671 -0.450059 0 M V30 25 H -2.703438 2.497459 -0.127176 0 M V30 26 H -0.849426 1.921655 0.217704 0 M V30 27 H 1.482878 1.138709 0.393321 0 M V30 28 H 4.894251 -1.480281 0.010093 0 M V30 29 H 5.470458 1.576793 -0.291422 0 M V30 30 H 6.598543 0.190697 -0.658493 0 M V30 31 H 5.237094 0.783315 2.102470 0 M V30 32 H 6.372283 -0.569404 1.801968 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 16 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 19 M V30 9 1 6 7 M V30 10 1 6 20 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 25 M V30 24 1 14 15 M V30 25 1 14 26 M V30 26 1 15 27 M V30 27 1 16 17 M V30 28 1 16 18 M V30 29 1 16 28 M V30 30 1 17 18 M V30 31 1 17 29 M V30 32 1 17 30 M V30 33 1 18 31 M V30 34 1 18 32 M V30 END BOND M V30 END CTAB M END [\V3000]

e170730a90f12cd4ddc11c2e9f4f3ddbb12097faeb4b5d032e6a7387fe66422e

[H].[H].[H].[H].[H]C1C([H])C1C(O)NC1C([H])C([H])C(C2CC([H])N([H])C([H])C2[H])C([H])N1[H]

[XYZ] 32 H14 C14 N3 O1 O 3.106 1.234 0.662 C 3.416 0.052 0.499 N 2.422 -1.040 0.363 C 1.184 -0.770 0.222 C 0.205 -1.646 -0.290 C -1.156 -1.377 -0.458 C -1.675 -0.081 -0.249 C -3.016 0.313 -0.450 C -4.035 -0.646 -0.998 C -5.330 -0.286 -1.061 N -5.716 1.005 -0.815 C -4.821 2.009 -0.139 C -3.506 1.657 0.041 C -0.690 0.832 0.185 N 0.585 0.530 0.482 C 4.791 -0.524 0.545 C 5.890 0.164 -0.606 C 6.022 0.491 1.006 H 0.485 -2.737 -0.462 H -1.825 -2.133 -0.830 H -3.825 -1.730 -1.342 H -6.078 -1.090 -1.429 H -6.695 1.337 -1.039 H -5.134 3.037 -0.049 H -2.773 2.473 0.591 H -0.943 1.867 0.256 H 1.341 1.289 0.600 H 4.652 -1.702 0.646 H 5.504 0.964 -1.409 H 6.522 -0.655 -1.160 H 5.819 1.640 1.465 H 6.791 0.049 1.675[\XYZ]

[V2000] ChemNLP 3D 32 30 0 0 0 0 0 0 0 0999 V2000 3.1062 1.2344 0.6620 O 0 0 0 0 0 1 0 0 0 0 0 0 3.4161 0.0520 0.4987 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4219 -1.0397 0.3633 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1837 -0.7701 0.2224 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2046 -1.6463 -0.2899 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1558 -1.3771 -0.4583 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6753 -0.0807 -0.2489 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0157 0.3131 -0.4504 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0347 -0.6464 -0.9976 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3297 -0.2860 -1.0610 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.7161 1.0050 -0.8150 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 2.0093 -0.1390 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5060 1.6569 0.0415 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.6896 0.8324 0.1851 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5849 0.5302 0.4823 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7909 -0.5239 0.5449 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8899 0.1640 -0.6055 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0218 0.4909 1.0064 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4854 -2.7367 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 -2.1332 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8252 -1.7300 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0779 -1.0896 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6954 1.3369 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1338 3.0368 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7730 2.4726 0.5908 H 0 0 0 0 0 15 0 0 0 0 0 0 -0.9430 1.8673 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3406 1.2895 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6519 -1.7016 0.6460 H 0 0 0 0 0 15 0 0 0 0 0 0 5.5044 0.9643 -1.4090 H 0 0 0 0 0 15 0 0 0 0 0 0 6.5224 -0.6550 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8193 1.6396 1.4652 H 0 0 0 0 0 15 0 0 0 0 0 0 6.7909 0.0488 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 16 1 0 3 4 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 14 15 1 0 14 26 1 0 15 27 1 0 16 17 1 0 16 18 1 0 17 18 1 0 17 30 1 0 18 32 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 30 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.106172 1.234401 0.662047 0 VAL=1 M V30 2 C 3.416063 0.051975 0.498654 0 VAL=3 M V30 3 N 2.421889 -1.039673 0.363349 0 VAL=2 M V30 4 C 1.183685 -0.770080 0.222443 0 VAL=3 M V30 5 C 0.204551 -1.646279 -0.289939 0 VAL=3 M V30 6 C -1.155763 -1.377056 -0.458330 0 VAL=3 M V30 7 C -1.675261 -0.080677 -0.248939 0 VAL=3 M V30 8 C -3.015748 0.313064 -0.450413 0 VAL=3 M V30 9 C -4.034663 -0.646437 -0.997559 0 VAL=3 M V30 10 C -5.329729 -0.286002 -1.060953 0 VAL=3 M V30 11 N -5.716097 1.005042 -0.814995 0 M V30 12 C -4.821118 2.009290 -0.138973 0 VAL=3 M V30 13 C -3.506029 1.656852 0.041454 0 VAL=2 M V30 14 C -0.689609 0.832377 0.185144 0 VAL=3 M V30 15 N 0.584873 0.530202 0.482297 0 M V30 16 C 4.790853 -0.523903 0.544945 0 VAL=3 M V30 17 C 5.889877 0.164045 -0.605508 0 VAL=3 M V30 18 C 6.021765 0.490893 1.006406 0 VAL=3 M V30 19 H 0.485352 -2.736718 -0.461550 0 M V30 20 H -1.825308 -2.133215 -0.829875 0 M V30 21 H -3.825213 -1.729992 -1.341601 0 M V30 22 H -6.077887 -1.089606 -1.428706 0 M V30 23 H -6.695424 1.336888 -1.038979 0 M V30 24 H -5.133841 3.036773 -0.049241 0 M V30 25 H -2.772982 2.472599 0.590843 0 VAL=-1 M V30 26 H -0.943048 1.867332 0.255533 0 M V30 27 H 1.340649 1.289472 0.600006 0 M V30 28 H 4.651857 -1.701632 0.646042 0 VAL=-1 M V30 29 H 5.504352 0.964290 -1.409009 0 VAL=-1 M V30 30 H 6.522365 -0.655023 -1.159547 0 M V30 31 H 5.819269 1.639612 1.465164 0 VAL=-1 M V30 32 H 6.790889 0.048827 1.674703 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 16 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 15 M V30 7 1 5 6 M V30 8 1 5 19 M V30 9 1 6 7 M V30 10 1 6 20 M V30 11 1 7 8 M V30 12 1 7 14 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 21 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 14 15 M V30 24 1 14 26 M V30 25 1 15 27 M V30 26 1 16 17 M V30 27 1 16 18 M V30 28 1 17 18 M V30 29 1 17 30 M V30 30 1 18 32 M V30 END BOND M V30 END CTAB M END [\V3000]

7d2a68070e34d1400675a6f3a6698daced15d99ab7e5dee08f4c0943593758ef

[H]OC1C(OC([H])([H])[H])C([H])C([H])C(C2C([H])OC3C([H])C(O)C([H])C([H])C3C2O)C1OC([H])([H])[H]

[XYZ] 36 H13 C17 O6 C 5.437 1.477 -0.712 O 4.781 0.382 -0.111 C 3.398 0.411 -0.012 C 2.599 1.488 -0.355 C 1.223 1.383 -0.197 C 0.623 0.226 0.297 C -0.846 0.156 0.408 C -1.445 -0.437 1.465 O -2.765 -0.538 1.637 C -3.626 -0.037 0.682 C -4.973 -0.180 0.895 C -5.944 0.321 -0.048 O -7.170 0.206 0.118 C -5.373 0.976 -1.214 C -4.031 1.107 -1.401 C -3.094 0.605 -0.461 C -1.680 0.759 -0.667 O -1.183 1.331 -1.641 C 1.446 -0.867 0.643 O 0.822 -1.984 1.132 C 1.430 -3.259 1.031 C 2.828 -0.765 0.492 O 3.681 -1.797 0.828 H 5.305 2.398 -0.128 H 5.080 1.649 -1.736 H 6.500 1.227 -0.743 H 3.026 2.404 -0.742 H 0.601 2.224 -0.474 H -0.898 -0.862 2.302 H -5.328 -0.678 1.789 H -6.071 1.367 -1.948 H -3.633 1.604 -2.282 H 0.631 -3.992 1.174 H 2.189 -3.405 1.807 H 1.883 -3.412 0.046 H 4.579 -1.489 0.622[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 5.4370 1.4773 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 0.3823 -0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 0.4106 -0.0121 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5988 1.4879 -0.3554 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2227 1.3827 -0.1973 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6228 0.2261 0.2966 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8460 0.1564 0.4078 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4455 -0.4365 1.4650 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7651 -0.5379 1.6375 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6260 -0.0366 0.6822 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9735 -0.1797 0.8945 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9436 0.3209 -0.0477 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.1704 0.2064 0.1183 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.3729 0.9764 -1.2143 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0313 1.1074 -1.4005 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0936 0.6051 -0.4609 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6801 0.7589 -0.6669 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1828 1.3307 -1.6415 O 0 0 0 0 0 1 0 0 0 0 0 0 1.4457 -0.8674 0.6428 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8216 -1.9844 1.1322 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4295 -3.2586 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 -0.7654 0.4923 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6809 -1.7967 0.8277 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3053 2.3978 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0803 1.6487 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5003 1.2271 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 2.4042 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6009 2.2237 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 -0.8622 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3285 -0.6777 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0712 1.3673 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6328 1.6035 -2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6311 -3.9924 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 -3.4048 1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 -3.4121 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5787 -1.4890 0.6224 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 3 4 1 0 3 22 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 28 1 0 6 7 1 0 6 19 1 0 7 8 1 0 7 17 1 0 8 9 1 0 8 29 1 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 31 1 0 15 16 1 0 15 32 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 22 1 0 20 21 1 0 21 33 1 0 21 34 1 0 21 35 1 0 22 23 1 0 23 36 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 36 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.436978 1.477262 -0.711738 0 M V30 2 O 4.781233 0.382345 -0.110998 0 M V30 3 C 3.397869 0.410564 -0.012074 0 VAL=3 M V30 4 C 2.598809 1.487900 -0.355446 0 VAL=3 M V30 5 C 1.222741 1.382703 -0.197251 0 VAL=3 M V30 6 C 0.622846 0.226129 0.296640 0 VAL=3 M V30 7 C -0.845953 0.156362 0.407827 0 VAL=3 M V30 8 C -1.445499 -0.436550 1.464957 0 VAL=3 M V30 9 O -2.765053 -0.537927 1.637477 0 M V30 10 C -3.626001 -0.036601 0.682191 0 VAL=3 M V30 11 C -4.973490 -0.179677 0.894510 0 VAL=3 M V30 12 C -5.943582 0.320894 -0.047700 0 VAL=3 M V30 13 O -7.170365 0.206437 0.118349 0 VAL=1 M V30 14 C -5.372948 0.976356 -1.214312 0 VAL=3 M V30 15 C -4.031250 1.107351 -1.400534 0 VAL=3 M V30 16 C -3.093624 0.605096 -0.460861 0 VAL=3 M V30 17 C -1.680084 0.758933 -0.666947 0 VAL=3 M V30 18 O -1.182774 1.330682 -1.641452 0 VAL=1 M V30 19 C 1.445671 -0.867407 0.642796 0 VAL=3 M V30 20 O 0.821568 -1.984374 1.132244 0 M V30 21 C 1.429544 -3.258633 1.031050 0 M V30 22 C 2.828114 -0.765353 0.492257 0 VAL=3 M V30 23 O 3.680926 -1.796744 0.827674 0 M V30 24 H 5.305316 2.397775 -0.128008 0 M V30 25 H 5.080256 1.648715 -1.735516 0 M V30 26 H 6.500325 1.227139 -0.742628 0 M V30 27 H 3.026038 2.404173 -0.742279 0 M V30 28 H 0.600904 2.223687 -0.473573 0 M V30 29 H -0.898400 -0.862181 2.302325 0 M V30 30 H -5.328481 -0.677681 1.788980 0 M V30 31 H -6.071246 1.367338 -1.947737 0 M V30 32 H -3.632831 1.603542 -2.281779 0 M V30 33 H 0.631130 -3.992397 1.174441 0 M V30 34 H 2.189369 -3.404754 1.806986 0 M V30 35 H 1.883289 -3.412113 0.046031 0 M V30 36 H 4.578656 -1.488992 0.622358 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 3 4 M V30 7 1 3 22 M V30 8 1 4 5 M V30 9 1 4 27 M V30 10 1 5 6 M V30 11 1 5 28 M V30 12 1 6 7 M V30 13 1 6 19 M V30 14 1 7 8 M V30 15 1 7 17 M V30 16 1 8 9 M V30 17 1 8 29 M V30 18 1 9 10 M V30 19 1 10 11 M V30 20 1 10 16 M V30 21 1 11 12 M V30 22 1 11 30 M V30 23 1 12 13 M V30 24 1 12 14 M V30 25 1 14 15 M V30 26 1 14 31 M V30 27 1 15 16 M V30 28 1 15 32 M V30 29 1 16 17 M V30 30 1 17 18 M V30 31 1 19 20 M V30 32 1 19 22 M V30 33 1 20 21 M V30 34 1 21 33 M V30 35 1 21 34 M V30 36 1 21 35 M V30 37 1 22 23 M V30 38 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

286576c8f43e9612b9cca10053d8f6bdb8519d048293b36a1f0b8956f5f9781d

[H]OC1C(OC([H])([H])[H])C([H])C([H])C(C2C([H])OC3C([H])C(O)C([H])C([H])C3C2O)C1OC([H])([H])[H]

[XYZ] 36 H13 C17 O6 C 5.739 0.218 -0.167 O 4.802 0.790 0.630 C 3.441 0.716 0.334 C 2.632 1.739 -0.075 C 1.249 1.483 -0.190 C 0.630 0.255 -0.094 C -0.799 0.174 0.090 C -1.261 0.086 1.333 O -2.523 0.137 1.813 C -3.523 0.163 0.836 C -4.799 -0.060 1.178 C -5.891 0.116 0.193 O -6.992 -0.425 0.292 C -5.530 0.882 -0.953 C -4.242 0.949 -1.335 C -3.163 0.617 -0.452 C -1.835 0.506 -0.948 O -1.493 1.043 -1.996 C 1.461 -0.798 0.159 O 0.742 -1.963 0.212 C 0.968 -3.311 0.622 C 2.811 -0.568 0.400 O 3.763 -1.622 0.787 H 5.382 -0.256 -1.084 H 6.342 -0.558 0.279 H 6.411 0.968 -0.532 H 2.883 2.800 -0.081 H 0.610 2.329 -0.451 H -0.562 0.091 2.209 H -5.087 -0.440 2.193 H -6.351 1.381 -1.593 H -3.977 1.533 -2.241 H 0.014 -3.612 0.924 H 1.743 -3.423 1.371 H 1.179 -3.898 -0.267 H 4.139 -1.231 1.522[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 5.7389 0.2184 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8019 0.7897 0.6304 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 0.7162 0.3337 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6319 1.7390 -0.0746 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2495 1.4831 -0.1896 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6300 0.2550 -0.0939 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7992 0.1742 0.0897 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2605 0.0864 1.3328 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5233 0.1368 1.8133 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 0.1634 0.8359 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7990 -0.0601 1.1782 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.8911 0.1156 0.1929 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.9918 -0.4249 0.2925 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.5296 0.8825 -0.9527 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2417 0.9489 -1.3351 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1628 0.6170 -0.4522 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8353 0.5057 -0.9482 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4931 1.0433 -1.9964 O 0 0 0 0 0 1 0 0 0 0 0 0 1.4611 -0.7985 0.1588 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7424 -1.9630 0.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 -3.3114 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 -0.5680 0.3998 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7626 -1.6219 0.7867 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3822 -0.2560 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3420 -0.5584 0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4105 0.9680 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8834 2.8000 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 2.3292 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5622 0.0912 2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0869 -0.4398 2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3508 1.3815 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9773 1.5334 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -3.6118 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7429 -3.4227 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 -3.8980 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1393 -1.2305 1.5222 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 3 4 1 0 3 22 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 28 1 0 6 7 1 0 6 19 1 0 7 8 1 0 7 17 1 0 8 9 1 0 8 29 1 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 31 1 0 15 16 1 0 15 32 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 22 1 0 20 21 1 0 21 33 1 0 21 34 1 0 21 35 1 0 22 23 1 0 23 36 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 36 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.738859 0.218395 -0.167412 0 M V30 2 O 4.801870 0.789666 0.630397 0 M V30 3 C 3.440879 0.716221 0.333651 0 VAL=3 M V30 4 C 2.631883 1.739000 -0.074560 0 VAL=3 M V30 5 C 1.249490 1.483064 -0.189606 0 VAL=3 M V30 6 C 0.630008 0.255026 -0.093856 0 VAL=3 M V30 7 C -0.799166 0.174155 0.089725 0 VAL=3 M V30 8 C -1.260526 0.086406 1.332811 0 VAL=3 M V30 9 O -2.523292 0.136763 1.813345 0 M V30 10 C -3.523499 0.163377 0.835872 0 VAL=3 M V30 11 C -4.799024 -0.060111 1.178167 0 VAL=3 M V30 12 C -5.891150 0.115557 0.192907 0 VAL=3 M V30 13 O -6.991755 -0.424918 0.292471 0 VAL=1 M V30 14 C -5.529564 0.882497 -0.952690 0 VAL=3 M V30 15 C -4.241724 0.948928 -1.335149 0 VAL=3 M V30 16 C -3.162753 0.617020 -0.452164 0 VAL=3 M V30 17 C -1.835286 0.505660 -0.948161 0 VAL=3 M V30 18 O -1.493124 1.043278 -1.996435 0 VAL=1 M V30 19 C 1.461055 -0.798491 0.158831 0 VAL=3 M V30 20 O 0.742425 -1.962981 0.212284 0 M V30 21 C 0.967617 -3.311355 0.621543 0 M V30 22 C 2.811129 -0.567958 0.399797 0 VAL=3 M V30 23 O 3.762615 -1.621872 0.786683 0 M V30 24 H 5.382227 -0.256041 -1.083931 0 M V30 25 H 6.341987 -0.558384 0.278679 0 M V30 26 H 6.410508 0.967996 -0.532303 0 M V30 27 H 2.883374 2.800038 -0.080958 0 M V30 28 H 0.610049 2.329226 -0.450882 0 M V30 29 H -0.562222 0.091168 2.209176 0 M V30 30 H -5.086850 -0.439830 2.193083 0 M V30 31 H -6.350823 1.381462 -1.593194 0 M V30 32 H -3.977271 1.533428 -2.240521 0 M V30 33 H 0.014046 -3.611780 0.924005 0 M V30 34 H 1.742894 -3.422691 1.370748 0 M V30 35 H 1.178790 -3.898013 -0.267047 0 M V30 36 H 4.139284 -1.230510 1.522190 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 3 4 M V30 7 1 3 22 M V30 8 1 4 5 M V30 9 1 4 27 M V30 10 1 5 6 M V30 11 1 5 28 M V30 12 1 6 7 M V30 13 1 6 19 M V30 14 1 7 8 M V30 15 1 7 17 M V30 16 1 8 9 M V30 17 1 8 29 M V30 18 1 9 10 M V30 19 1 10 11 M V30 20 1 10 16 M V30 21 1 11 12 M V30 22 1 11 30 M V30 23 1 12 13 M V30 24 1 12 14 M V30 25 1 14 15 M V30 26 1 14 31 M V30 27 1 15 16 M V30 28 1 15 32 M V30 29 1 16 17 M V30 30 1 17 18 M V30 31 1 19 20 M V30 32 1 19 22 M V30 33 1 20 21 M V30 34 1 21 33 M V30 35 1 21 34 M V30 36 1 21 35 M V30 37 1 22 23 M V30 38 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

360485784133099e3fbd7f1814d3c6cb4bad6ad13cd1417d8b1fbb359dbba66c

[H]OC1C(OC([H])([H])[H])C([H])C([H])C(C2C([H])OC3C([H])C(O)C([H])C([H])C3C2O)C1OC([H])([H])[H]

[XYZ] 36 H13 C17 O6 C 5.810 0.810 0.063 O 4.750 0.430 -0.698 C 3.490 0.428 -0.219 C 2.715 1.575 -0.493 C 1.345 1.488 -0.327 C 0.678 0.397 0.285 C -0.776 0.400 0.500 C -1.415 -0.174 1.535 O -2.743 -0.283 1.639 C -3.621 -0.006 0.639 C -4.911 -0.547 0.762 C -5.994 -0.042 -0.078 O -7.206 -0.223 0.199 C -5.577 0.711 -1.290 C -4.223 1.026 -1.446 C -3.155 0.751 -0.470 C -1.649 1.016 -0.556 O -1.075 1.647 -1.441 C 1.484 -0.808 0.632 O 0.715 -1.785 1.189 C 1.005 -3.092 1.523 C 2.889 -0.717 0.373 O 3.644 -1.904 0.359 H 5.583 0.507 1.075 H 6.089 1.828 0.065 H 6.637 0.377 -0.464 H 3.255 2.449 -0.719 H 0.877 2.473 -0.424 H -1.006 -0.652 2.425 H -5.151 -1.278 1.515 H -6.412 1.076 -1.864 H -3.900 1.533 -2.388 H 0.035 -3.481 1.967 H 1.796 -3.091 2.289 H 1.295 -3.665 0.616 H 4.564 -1.728 -0.022[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 5.8099 0.8096 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7497 0.4305 -0.6982 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 0.4281 -0.2191 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7153 1.5754 -0.4931 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3451 1.4881 -0.3274 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6779 0.3970 0.2852 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7759 0.3996 0.5001 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4151 -0.1745 1.5346 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7428 -0.2833 1.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6212 -0.0056 0.6391 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9115 -0.5472 0.7619 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9941 -0.0417 -0.0784 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.2059 -0.2228 0.1994 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.5773 0.7111 -1.2897 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2232 1.0260 -1.4462 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1546 0.7505 -0.4700 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6495 1.0158 -0.5562 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0747 1.6467 -1.4409 O 0 0 0 0 0 1 0 0 0 0 0 0 1.4839 -0.8080 0.6317 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7148 -1.7848 1.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 -3.0921 1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 -0.7173 0.3733 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6445 -1.9036 0.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5833 0.5067 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0894 1.8279 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6372 0.3766 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 2.4493 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8765 2.4730 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 -0.6519 2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1513 -1.2782 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4122 1.0757 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8999 1.5330 -2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -3.4806 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 -3.0914 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 -3.6654 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5636 -1.7281 -0.0219 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 3 4 1 0 3 22 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 28 1 0 6 7 1 0 6 19 1 0 7 8 1 0 7 17 1 0 8 9 1 0 8 29 1 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 31 1 0 15 16 1 0 15 32 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 22 1 0 20 21 1 0 21 33 1 0 21 34 1 0 21 35 1 0 22 23 1 0 23 36 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 36 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.809902 0.809580 0.063468 0 M V30 2 O 4.749658 0.430459 -0.698200 0 M V30 3 C 3.490421 0.428052 -0.219131 0 VAL=3 M V30 4 C 2.715292 1.575379 -0.493117 0 VAL=3 M V30 5 C 1.345123 1.488094 -0.327439 0 VAL=3 M V30 6 C 0.677902 0.397011 0.285232 0 VAL=3 M V30 7 C -0.775866 0.399592 0.500134 0 VAL=3 M V30 8 C -1.415126 -0.174491 1.534597 0 VAL=3 M V30 9 O -2.742783 -0.283294 1.639113 0 M V30 10 C -3.621211 -0.005587 0.639076 0 VAL=3 M V30 11 C -4.911469 -0.547241 0.761876 0 VAL=3 M V30 12 C -5.994108 -0.041673 -0.078441 0 VAL=3 M V30 13 O -7.205901 -0.222754 0.199393 0 VAL=1 M V30 14 C -5.577308 0.711064 -1.289748 0 VAL=3 M V30 15 C -4.223178 1.026039 -1.446211 0 VAL=3 M V30 16 C -3.154594 0.750507 -0.470004 0 VAL=3 M V30 17 C -1.649471 1.015755 -0.556173 0 VAL=3 M V30 18 O -1.074692 1.646705 -1.440923 0 VAL=1 M V30 19 C 1.483905 -0.807959 0.631706 0 VAL=3 M V30 20 O 0.714817 -1.784757 1.188955 0 M V30 21 C 1.004682 -3.092107 1.522667 0 M V30 22 C 2.888828 -0.717280 0.373314 0 VAL=3 M V30 23 O 3.644482 -1.903578 0.358678 0 M V30 24 H 5.583338 0.506680 1.075275 0 M V30 25 H 6.089397 1.827851 0.065276 0 M V30 26 H 6.637211 0.376649 -0.464383 0 M V30 27 H 3.255024 2.449276 -0.718836 0 M V30 28 H 0.876533 2.473011 -0.423517 0 M V30 29 H -1.005679 -0.651872 2.424840 0 M V30 30 H -5.151345 -1.278173 1.514701 0 M V30 31 H -6.412247 1.075668 -1.864145 0 M V30 32 H -3.899931 1.533018 -2.387653 0 M V30 33 H 0.034696 -3.480598 1.966900 0 M V30 34 H 1.795723 -3.091409 2.288769 0 M V30 35 H 1.294502 -3.665353 0.616122 0 M V30 36 H 4.563599 -1.728141 -0.021901 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 3 4 M V30 7 1 3 22 M V30 8 1 4 5 M V30 9 1 4 27 M V30 10 1 5 6 M V30 11 1 5 28 M V30 12 1 6 7 M V30 13 1 6 19 M V30 14 1 7 8 M V30 15 1 7 17 M V30 16 1 8 9 M V30 17 1 8 29 M V30 18 1 9 10 M V30 19 1 10 11 M V30 20 1 10 16 M V30 21 1 11 12 M V30 22 1 11 30 M V30 23 1 12 13 M V30 24 1 12 14 M V30 25 1 14 15 M V30 26 1 14 31 M V30 27 1 15 16 M V30 28 1 15 32 M V30 29 1 16 17 M V30 30 1 17 18 M V30 31 1 19 20 M V30 32 1 19 22 M V30 33 1 20 21 M V30 34 1 21 33 M V30 35 1 21 34 M V30 36 1 21 35 M V30 37 1 22 23 M V30 38 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

f4688b1168517d52048db5b935ac161fb202310dcf60f5864ba818847d9883ae

[H].[H]OC1C(OC([H])[H])C([H])C([H])C(C2C([H])OC3C([H])C(O)C([H])C([H])C3C2O)C1OC([H])([H])[H]

[XYZ] 36 H13 C17 O6 C 5.285 1.269 -1.063 O 4.813 0.549 0.029 C 3.384 0.481 0.160 C 2.599 1.611 -0.008 C 1.234 1.456 -0.151 C 0.682 0.188 0.167 C -0.793 0.255 0.389 C -1.466 -0.478 1.301 O -2.736 -0.572 1.587 C -3.691 -0.213 0.677 C -5.069 -0.221 0.899 C -5.934 0.362 -0.007 O -7.139 0.563 0.199 C -5.363 0.765 -1.299 C -3.985 0.920 -1.457 C -3.100 0.500 -0.454 C -1.674 0.840 -0.664 O -1.233 1.467 -1.657 C 1.451 -0.931 0.576 O 0.819 -2.109 0.957 C 1.520 -3.393 1.196 C 2.833 -0.699 0.550 O 3.710 -1.721 0.889 H 6.478 1.044 -1.115 H 5.257 2.359 -0.846 H 4.813 0.898 -1.982 H 3.135 2.399 -0.409 H 0.457 2.181 -0.472 H -0.907 -1.096 2.032 H -5.487 -0.493 1.882 H -6.170 0.972 -1.907 H -3.582 1.472 -2.253 H 0.779 -4.139 1.068 H 1.910 -3.269 2.209 H 2.311 -3.513 0.370 H 4.491 -1.144 0.851[\XYZ]

[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 5.2851 1.2689 -1.0630 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8129 0.5494 0.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 0.4809 0.1605 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5989 1.6108 -0.0077 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2341 1.4559 -0.1511 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6817 0.1880 0.1674 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7932 0.2550 0.3891 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4662 -0.4778 1.3011 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7359 -0.5717 1.5874 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6911 -0.2131 0.6767 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0686 -0.2213 0.8994 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9343 0.3617 -0.0067 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.1391 0.5630 0.1989 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.3630 0.7650 -1.2994 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9853 0.9199 -1.4575 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1000 0.5003 -0.4535 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6740 0.8397 -0.6641 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2335 1.4667 -1.6567 O 0 0 0 0 0 1 0 0 0 0 0 0 1.4509 -0.9305 0.5760 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8186 -2.1094 0.9565 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5204 -3.3928 1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8326 -0.6994 0.5503 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7101 -1.7207 0.8886 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4775 1.0439 -1.1148 H 0 0 0 0 0 15 0 0 0 0 0 0 5.2569 2.3594 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8132 0.8978 -1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1348 2.3994 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4571 2.1809 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 -1.0957 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4867 -0.4926 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1703 0.9718 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 1.4716 -2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -4.1387 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 -3.2690 2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3114 -3.5133 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4906 -1.1443 0.8508 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 2 3 1 0 3 4 1 0 3 22 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 28 1 0 6 7 1 0 6 19 1 0 7 8 1 0 7 17 1 0 8 9 1 0 8 29 1 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 31 1 0 15 16 1 0 15 32 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 22 1 0 20 21 1 0 21 33 1 0 21 34 1 0 21 35 1 0 22 23 1 0 23 36 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 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.285135 1.268918 -1.063049 0 VAL=3 M V30 2 O 4.812910 0.549442 0.028888 0 M V30 3 C 3.383797 0.480911 0.160462 0 VAL=3 M V30 4 C 2.598920 1.610849 -0.007678 0 VAL=3 M V30 5 C 1.234102 1.455852 -0.151139 0 VAL=3 M V30 6 C 0.681703 0.187970 0.167430 0 VAL=3 M V30 7 C -0.793153 0.254966 0.389078 0 VAL=3 M V30 8 C -1.466215 -0.477798 1.301146 0 VAL=3 M V30 9 O -2.735913 -0.571677 1.587364 0 M V30 10 C -3.691134 -0.213059 0.676676 0 VAL=3 M V30 11 C -5.068616 -0.221298 0.899363 0 VAL=3 M V30 12 C -5.934300 0.361717 -0.006727 0 VAL=3 M V30 13 O -7.139102 0.562990 0.198898 0 VAL=1 M V30 14 C -5.362963 0.764994 -1.299389 0 VAL=3 M V30 15 C -3.985324 0.919898 -1.457489 0 VAL=3 M V30 16 C -3.100009 0.500265 -0.453547 0 VAL=3 M V30 17 C -1.674019 0.839711 -0.664097 0 VAL=3 M V30 18 O -1.233470 1.466669 -1.656677 0 VAL=1 M V30 19 C 1.450937 -0.930531 0.575983 0 VAL=3 M V30 20 O 0.818634 -2.109372 0.956509 0 M V30 21 C 1.520386 -3.392805 1.196407 0 M V30 22 C 2.832647 -0.699433 0.550257 0 VAL=3 M V30 23 O 3.710132 -1.720656 0.888607 0 M V30 24 H 6.477513 1.043874 -1.114753 0 VAL=-1 M V30 25 H 5.256903 2.359369 -0.845535 0 M V30 26 H 4.813180 0.897777 -1.982478 0 M V30 27 H 3.134763 2.399431 -0.409343 0 M V30 28 H 0.457078 2.180878 -0.471837 0 M V30 29 H -0.907029 -1.095697 2.032048 0 M V30 30 H -5.486683 -0.492572 1.881723 0 M V30 31 H -6.170319 0.971841 -1.907010 0 M V30 32 H -3.582213 1.471604 -2.253373 0 M V30 33 H 0.779162 -4.138676 1.068231 0 M V30 34 H 1.909999 -3.269035 2.208692 0 M V30 35 H 2.311442 -3.513282 0.370331 0 M V30 36 H 4.490639 -1.144308 0.850763 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 2 3 M V30 5 1 3 4 M V30 6 1 3 22 M V30 7 1 4 5 M V30 8 1 4 27 M V30 9 1 5 6 M V30 10 1 5 28 M V30 11 1 6 7 M V30 12 1 6 19 M V30 13 1 7 8 M V30 14 1 7 17 M V30 15 1 8 9 M V30 16 1 8 29 M V30 17 1 9 10 M V30 18 1 10 11 M V30 19 1 10 16 M V30 20 1 11 12 M V30 21 1 11 30 M V30 22 1 12 13 M V30 23 1 12 14 M V30 24 1 14 15 M V30 25 1 14 31 M V30 26 1 15 16 M V30 27 1 15 32 M V30 28 1 16 17 M V30 29 1 17 18 M V30 30 1 19 20 M V30 31 1 19 22 M V30 32 1 20 21 M V30 33 1 21 33 M V30 34 1 21 34 M V30 35 1 21 35 M V30 36 1 22 23 M V30 37 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

e33cefb2dfb89d965060feac08716aa5772cbaef9671784af8229baa4a5df509

[H]OC1C(OC([H])([H])[H])C([H])C([H])C(C2C([H])OC3C([H])C(O)C([H])C([H])C3C2O)C1OC([H])([H])[H]

[XYZ] 36 H13 C17 O6 C 5.401 1.470 -0.655 O 4.784 0.243 -0.262 C 3.409 0.348 -0.142 C 2.661 1.470 -0.396 C 1.286 1.432 -0.153 C 0.647 0.310 0.381 C -0.804 0.275 0.550 C -1.435 -0.269 1.629 O -2.736 -0.422 1.729 C -3.593 0.035 0.763 C -4.982 -0.270 0.873 C -5.913 0.110 -0.184 O -7.161 -0.083 -0.180 C -5.301 0.896 -1.243 C -3.946 1.117 -1.321 C -3.041 0.722 -0.319 C -1.618 0.853 -0.503 O -1.144 1.378 -1.533 C 1.416 -0.780 0.681 O 0.754 -1.857 1.243 C 1.153 -3.196 1.059 C 2.786 -0.805 0.359 O 3.603 -1.906 0.552 H 5.251 2.303 0.097 H 5.046 1.715 -1.671 H 6.447 1.230 -0.737 H 3.142 2.374 -0.704 H 0.670 2.302 -0.477 H -0.984 -0.766 2.517 H -5.343 -0.886 1.708 H -6.076 1.149 -1.985 H -3.497 1.523 -2.260 H 0.352 -3.816 1.473 H 2.180 -3.408 1.577 H 1.350 -3.412 -0.010 H 4.506 -1.544 0.362[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 5.4008 1.4701 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7843 0.2432 -0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4091 0.3482 -0.1422 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6611 1.4698 -0.3955 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2857 1.4320 -0.1535 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6472 0.3100 0.3813 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8038 0.2747 0.5503 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4355 -0.2686 1.6293 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7364 -0.4220 1.7294 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 0.0352 0.7631 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9817 -0.2701 0.8728 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9133 0.1099 -0.1836 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.1609 -0.0828 -0.1801 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.3005 0.8958 -1.2428 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9463 1.1165 -1.3214 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0408 0.7225 -0.3185 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6175 0.8526 -0.5030 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1437 1.3780 -1.5326 O 0 0 0 0 0 1 0 0 0 0 0 0 1.4161 -0.7799 0.6806 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7541 -1.8574 1.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -3.1964 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7863 -0.8052 0.3587 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6027 -1.9055 0.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2508 2.3033 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0464 1.7150 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4468 1.2304 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 2.3735 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6704 2.3019 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9839 -0.7659 2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3427 -0.8863 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0763 1.1489 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4967 1.5229 -2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -3.8159 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1804 -3.4076 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 -3.4118 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5063 -1.5439 0.3621 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 3 4 1 0 3 22 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 28 1 0 6 7 1 0 6 19 1 0 7 8 1 0 7 17 1 0 8 9 1 0 8 29 1 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 31 1 0 15 16 1 0 15 32 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 22 1 0 20 21 1 0 21 33 1 0 21 34 1 0 21 35 1 0 22 23 1 0 23 36 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 36 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.400778 1.470097 -0.654681 0 M V30 2 O 4.784275 0.243249 -0.261959 0 M V30 3 C 3.409053 0.348171 -0.142233 0 VAL=3 M V30 4 C 2.661098 1.469761 -0.395522 0 VAL=3 M V30 5 C 1.285661 1.432034 -0.153476 0 VAL=3 M V30 6 C 0.647223 0.309996 0.381315 0 VAL=3 M V30 7 C -0.803780 0.274702 0.550310 0 VAL=3 M V30 8 C -1.435455 -0.268639 1.629341 0 VAL=3 M V30 9 O -2.736449 -0.422030 1.729432 0 M V30 10 C -3.593397 0.035161 0.763119 0 VAL=3 M V30 11 C -4.981678 -0.270093 0.872789 0 VAL=3 M V30 12 C -5.913325 0.109865 -0.183607 0 VAL=3 M V30 13 O -7.160901 -0.082826 -0.180123 0 VAL=1 M V30 14 C -5.300521 0.895764 -1.242778 0 VAL=3 M V30 15 C -3.946291 1.116539 -1.321441 0 VAL=3 M V30 16 C -3.040823 0.722490 -0.318502 0 VAL=3 M V30 17 C -1.617527 0.852613 -0.502976 0 VAL=3 M V30 18 O -1.143688 1.377989 -1.532647 0 VAL=1 M V30 19 C 1.416070 -0.779911 0.680630 0 VAL=3 M V30 20 O 0.754078 -1.857382 1.242580 0 M V30 21 C 1.152863 -3.196418 1.058691 0 M V30 22 C 2.786258 -0.805236 0.358701 0 VAL=3 M V30 23 O 3.602654 -1.905500 0.552280 0 M V30 24 H 5.250844 2.303327 0.097155 0 M V30 25 H 5.046363 1.715014 -1.671366 0 M V30 26 H 6.446802 1.230370 -0.737028 0 M V30 27 H 3.142033 2.373502 -0.704401 0 M V30 28 H 0.670403 2.301860 -0.476981 0 M V30 29 H -0.983856 -0.765891 2.517113 0 M V30 30 H -5.342734 -0.886336 1.708135 0 M V30 31 H -6.076256 1.148919 -1.984999 0 M V30 32 H -3.496686 1.522901 -2.260344 0 M V30 33 H 0.352131 -3.815885 1.473111 0 M V30 34 H 2.180435 -3.407630 1.577457 0 M V30 35 H 1.349583 -3.411799 -0.009965 0 M V30 36 H 4.506319 -1.543918 0.362096 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 3 4 M V30 7 1 3 22 M V30 8 1 4 5 M V30 9 1 4 27 M V30 10 1 5 6 M V30 11 1 5 28 M V30 12 1 6 7 M V30 13 1 6 19 M V30 14 1 7 8 M V30 15 1 7 17 M V30 16 1 8 9 M V30 17 1 8 29 M V30 18 1 9 10 M V30 19 1 10 11 M V30 20 1 10 16 M V30 21 1 11 12 M V30 22 1 11 30 M V30 23 1 12 13 M V30 24 1 12 14 M V30 25 1 14 15 M V30 26 1 14 31 M V30 27 1 15 16 M V30 28 1 15 32 M V30 29 1 16 17 M V30 30 1 17 18 M V30 31 1 19 20 M V30 32 1 19 22 M V30 33 1 20 21 M V30 34 1 21 33 M V30 35 1 21 34 M V30 36 1 21 35 M V30 37 1 22 23 M V30 38 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

8e7adad810336c04f6fdc180d86631adb759b5d10acb41aeedb6f96273feba59

[H].[H].[H]COC1C([H])C([H])C(C2C([H])OC3C([H])C(O)C([H])C([H])C3C2O)C(OC([H])([H])[H])C1O[H]

[XYZ] 36 H13 C17 O6 C 5.275 1.310 -1.117 O 4.761 0.526 0.252 C 3.342 0.501 0.151 C 2.563 1.549 -0.312 C 1.193 1.347 -0.180 C 0.631 0.123 0.242 C -0.840 0.100 0.303 C -1.402 -0.491 1.383 O -2.767 -0.541 1.641 C -3.601 -0.081 0.633 C -4.961 -0.208 0.879 C -5.931 0.407 0.006 O -7.184 0.315 0.191 C -5.358 1.102 -1.147 C -4.027 1.157 -1.370 C -3.088 0.600 -0.500 C -1.686 0.768 -0.730 O -1.215 1.301 -1.732 C 1.427 -0.985 0.539 O 0.829 -2.175 0.947 C 1.591 -3.358 0.920 C 2.841 -0.703 0.618 O 3.756 -1.627 1.136 H 5.321 2.496 -0.865 H 4.453 1.046 -2.051 H 6.330 1.015 -1.379 H 2.957 2.459 -0.686 H 0.461 2.134 -0.453 H -0.850 -0.854 2.222 H -5.298 -0.601 1.866 H -6.057 1.545 -1.885 H -3.631 1.730 -2.188 H 0.898 -4.219 1.128 H 2.314 -3.386 1.704 H 2.118 -3.548 -0.016 H 4.629 -1.197 1.089[\XYZ]

[V2000] ChemNLP 3D 36 36 0 0 0 0 0 0 0 0999 V2000 5.2751 1.3099 -1.1172 C 0 0 0 0 0 2 0 0 0 0 0 0 4.7608 0.5261 0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3421 0.5007 0.1508 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5629 1.5486 -0.3118 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1926 1.3469 -0.1799 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6313 0.1233 0.2423 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8400 0.0998 0.3031 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4024 -0.4913 1.3833 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7670 -0.5406 1.6414 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6006 -0.0814 0.6326 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9606 -0.2080 0.8788 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9313 0.4074 0.0064 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.1844 0.3150 0.1907 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.3577 1.1018 -1.1466 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0273 1.1565 -1.3701 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0883 0.6002 -0.5000 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6864 0.7679 -0.7305 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2147 1.3008 -1.7321 O 0 0 0 0 0 1 0 0 0 0 0 0 1.4274 -0.9851 0.5387 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8293 -2.1752 0.9472 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 -3.3585 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8412 -0.7032 0.6176 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7561 -1.6271 1.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3209 2.4964 -0.8655 H 0 0 0 0 0 15 0 0 0 0 0 0 4.4531 1.0459 -2.0509 H 0 0 0 0 0 15 0 0 0 0 0 0 6.3302 1.0152 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 2.4594 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4608 2.1345 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8502 -0.8543 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 -0.6013 1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0571 1.5449 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6313 1.7305 -2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 -4.2191 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3138 -3.3860 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 -3.5480 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6293 -1.1975 1.0888 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 22 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 28 1 0 6 7 1 0 6 19 1 0 7 8 1 0 7 17 1 0 8 9 1 0 8 29 1 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 31 1 0 15 16 1 0 15 32 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 22 1 0 20 21 1 0 21 33 1 0 21 34 1 0 21 35 1 0 22 23 1 0 23 36 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 36 36 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.275113 1.309920 -1.117194 0 VAL=2 M V30 2 O 4.760841 0.526120 0.252303 0 M V30 3 C 3.342132 0.500740 0.150758 0 VAL=3 M V30 4 C 2.562886 1.548577 -0.311829 0 VAL=3 M V30 5 C 1.192568 1.346910 -0.179873 0 VAL=3 M V30 6 C 0.631252 0.123296 0.242289 0 VAL=3 M V30 7 C -0.840033 0.099774 0.303126 0 VAL=3 M V30 8 C -1.402419 -0.491315 1.383285 0 VAL=3 M V30 9 O -2.767032 -0.540594 1.641407 0 M V30 10 C -3.600563 -0.081398 0.632591 0 VAL=3 M V30 11 C -4.960620 -0.208039 0.878838 0 VAL=3 M V30 12 C -5.931347 0.407392 0.006439 0 VAL=3 M V30 13 O -7.184414 0.315041 0.190685 0 VAL=1 M V30 14 C -5.357685 1.101791 -1.146600 0 VAL=3 M V30 15 C -4.027262 1.156531 -1.370091 0 VAL=3 M V30 16 C -3.088326 0.600171 -0.499990 0 VAL=3 M V30 17 C -1.686414 0.767909 -0.730452 0 VAL=3 M V30 18 O -1.214730 1.300791 -1.732072 0 VAL=1 M V30 19 C 1.427441 -0.985076 0.538724 0 VAL=3 M V30 20 O 0.829284 -2.175239 0.947244 0 M V30 21 C 1.591303 -3.358491 0.919886 0 M V30 22 C 2.841209 -0.703188 0.617550 0 VAL=3 M V30 23 O 3.756118 -1.627107 1.135907 0 M V30 24 H 5.320906 2.496366 -0.865485 0 VAL=-1 M V30 25 H 4.453108 1.045868 -2.050861 0 VAL=-1 M V30 26 H 6.330165 1.015223 -1.379333 0 M V30 27 H 2.956573 2.459438 -0.686461 0 M V30 28 H 0.460761 2.134465 -0.453270 0 M V30 29 H -0.850216 -0.854310 2.221758 0 M V30 30 H -5.297732 -0.601313 1.866256 0 M V30 31 H -6.057132 1.544942 -1.884987 0 M V30 32 H -3.631295 1.730466 -2.187855 0 M V30 33 H 0.897997 -4.219141 1.128410 0 M V30 34 H 2.313814 -3.386028 1.704234 0 M V30 35 H 2.118157 -3.548009 -0.016171 0 M V30 36 H 4.629321 -1.197472 1.088834 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 22 M V30 6 1 4 5 M V30 7 1 4 27 M V30 8 1 5 6 M V30 9 1 5 28 M V30 10 1 6 7 M V30 11 1 6 19 M V30 12 1 7 8 M V30 13 1 7 17 M V30 14 1 8 9 M V30 15 1 8 29 M V30 16 1 9 10 M V30 17 1 10 11 M V30 18 1 10 16 M V30 19 1 11 12 M V30 20 1 11 30 M V30 21 1 12 13 M V30 22 1 12 14 M V30 23 1 14 15 M V30 24 1 14 31 M V30 25 1 15 16 M V30 26 1 15 32 M V30 27 1 16 17 M V30 28 1 17 18 M V30 29 1 19 20 M V30 30 1 19 22 M V30 31 1 20 21 M V30 32 1 21 33 M V30 33 1 21 34 M V30 34 1 21 35 M V30 35 1 22 23 M V30 36 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

8a3fb7831d5ac083b484e382a3e19a1481103dff50f11cb25c901c79d2f859bf

[H]OC1C(OC([H])([H])[H])C([H])C([H])C(C2C([H])OC3C([H])C(O)C([H])C([H])C3C2O)C1OC([H])([H])[H]

[XYZ] 36 H13 C17 O6 C 5.681 1.355 -0.568 O 4.879 0.315 -0.070 C 3.475 0.355 -0.018 C 2.722 1.441 -0.370 C 1.311 1.420 -0.276 C 0.646 0.324 0.260 C -0.873 0.355 0.415 C -1.434 -0.294 1.442 O -2.725 -0.435 1.626 C -3.599 -0.023 0.649 C -4.930 -0.412 0.811 C -5.982 0.140 -0.002 O -7.196 -0.057 0.163 C -5.482 0.885 -1.179 C -4.135 1.156 -1.380 C -3.154 0.705 -0.473 C -1.730 0.947 -0.663 O -1.265 1.553 -1.614 C 1.436 -0.858 0.551 O 0.705 -1.902 0.997 C 1.342 -3.191 1.337 C 2.830 -0.826 0.405 O 3.616 -1.913 0.700 H 5.717 2.246 0.138 H 5.396 1.703 -1.612 H 6.704 0.988 -0.566 H 3.246 2.295 -0.737 H 0.752 2.307 -0.586 H -0.882 -0.793 2.222 H -5.150 -1.005 1.719 H -6.253 1.330 -1.797 H -3.907 1.712 -2.278 H 0.544 -3.865 1.605 H 2.030 -3.211 2.179 H 1.771 -3.694 0.383 H 4.518 -1.688 0.443[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 5.6814 1.3547 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8787 0.3148 -0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4754 0.3549 -0.0184 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7219 1.4407 -0.3703 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3111 1.4197 -0.2761 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6456 0.3237 0.2598 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8735 0.3547 0.4150 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4344 -0.2940 1.4425 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7254 -0.4348 1.6259 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5988 -0.0226 0.6487 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9303 -0.4125 0.8110 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9823 0.1398 -0.0019 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.1959 -0.0568 0.1627 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.4819 0.8852 -1.1793 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1355 1.1564 -1.3799 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1541 0.7046 -0.4728 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7301 0.9470 -0.6632 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2654 1.5531 -1.6137 O 0 0 0 0 0 1 0 0 0 0 0 0 1.4356 -0.8576 0.5508 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7049 -1.9019 0.9974 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 -3.1914 1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8295 -0.8257 0.4048 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6155 -1.9135 0.7004 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 2.2465 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3960 1.7026 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 0.9875 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 2.2948 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 2.3070 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8818 -0.7928 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1502 -1.0052 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2530 1.3300 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9065 1.7121 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5445 -3.8653 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 -3.2106 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 -3.6944 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 -1.6881 0.4426 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 3 4 1 0 3 22 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 28 1 0 6 7 1 0 6 19 1 0 7 8 1 0 7 17 1 0 8 9 1 0 8 29 1 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 31 1 0 15 16 1 0 15 32 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 22 1 0 20 21 1 0 21 33 1 0 21 34 1 0 21 35 1 0 22 23 1 0 23 36 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 36 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.681375 1.354742 -0.567934 0 M V30 2 O 4.878701 0.314800 -0.070016 0 M V30 3 C 3.475356 0.354855 -0.018424 0 VAL=3 M V30 4 C 2.721919 1.440669 -0.370330 0 VAL=3 M V30 5 C 1.311077 1.419731 -0.276071 0 VAL=3 M V30 6 C 0.645624 0.323726 0.259849 0 VAL=3 M V30 7 C -0.873456 0.354653 0.414975 0 VAL=3 M V30 8 C -1.434415 -0.293989 1.442458 0 VAL=3 M V30 9 O -2.725450 -0.434826 1.625929 0 M V30 10 C -3.598800 -0.022649 0.648740 0 VAL=3 M V30 11 C -4.930280 -0.412492 0.810962 0 VAL=3 M V30 12 C -5.982318 0.139831 -0.001899 0 VAL=3 M V30 13 O -7.195856 -0.056797 0.162677 0 VAL=1 M V30 14 C -5.481881 0.885201 -1.179282 0 VAL=3 M V30 15 C -4.135494 1.156439 -1.379873 0 VAL=3 M V30 16 C -3.154103 0.704603 -0.472758 0 VAL=3 M V30 17 C -1.730052 0.946990 -0.663212 0 VAL=3 M V30 18 O -1.265445 1.553077 -1.613745 0 VAL=1 M V30 19 C 1.435644 -0.857635 0.550771 0 VAL=3 M V30 20 O 0.704859 -1.901888 0.997373 0 M V30 21 C 1.342196 -3.191364 1.337199 0 M V30 22 C 2.829515 -0.825688 0.404769 0 VAL=3 M V30 23 O 3.615537 -1.913498 0.700417 0 M V30 24 H 5.716678 2.246456 0.138088 0 M V30 25 H 5.396031 1.702582 -1.612364 0 M V30 26 H 6.704209 0.987526 -0.566156 0 M V30 27 H 3.246020 2.294795 -0.737007 0 M V30 28 H 0.752092 2.307008 -0.586170 0 M V30 29 H -0.881828 -0.792837 2.222493 0 M V30 30 H -5.150233 -1.005244 1.718529 0 M V30 31 H -6.252992 1.329995 -1.796660 0 M V30 32 H -3.906531 1.712141 -2.277635 0 M V30 33 H 0.544492 -3.865298 1.605353 0 M V30 34 H 2.030239 -3.210589 2.178797 0 M V30 35 H 1.771474 -3.694447 0.383032 0 M V30 36 H 4.517883 -1.688139 0.442618 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 3 4 M V30 7 1 3 22 M V30 8 1 4 5 M V30 9 1 4 27 M V30 10 1 5 6 M V30 11 1 5 28 M V30 12 1 6 7 M V30 13 1 6 19 M V30 14 1 7 8 M V30 15 1 7 17 M V30 16 1 8 9 M V30 17 1 8 29 M V30 18 1 9 10 M V30 19 1 10 11 M V30 20 1 10 16 M V30 21 1 11 12 M V30 22 1 11 30 M V30 23 1 12 13 M V30 24 1 12 14 M V30 25 1 14 15 M V30 26 1 14 31 M V30 27 1 15 16 M V30 28 1 15 32 M V30 29 1 16 17 M V30 30 1 17 18 M V30 31 1 19 20 M V30 32 1 19 22 M V30 33 1 20 21 M V30 34 1 21 33 M V30 35 1 21 34 M V30 36 1 21 35 M V30 37 1 22 23 M V30 38 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

ec804d1e588c6c1a118bf30b6ef715b37167085618173bc70aa836f2fd1b7410

[H]OC1C(OC([H])([H])[H])C([H])C([H])C(C2C([H])OC3C([H])C(O)C([H])C([H])C3C2O)C1OC([H])([H])[H]

[XYZ] 36 H13 C17 O6 C 5.503 1.529 -0.616 O 4.856 0.433 -0.014 C 3.484 0.413 0.044 C 2.664 1.445 -0.399 C 1.283 1.351 -0.290 C 0.664 0.229 0.263 C -0.803 0.167 0.392 C -1.374 -0.333 1.511 O -2.689 -0.429 1.718 C -3.571 -0.016 0.737 C -4.912 -0.161 0.981 C -5.904 0.245 0.016 O -7.125 0.121 0.209 C -5.361 0.815 -1.208 C -4.025 0.950 -1.425 C -3.065 0.537 -0.464 C -1.658 0.685 -0.709 O -1.176 1.178 -1.733 C 1.497 -0.820 0.675 O 1.007 -2.008 1.214 C 0.309 -2.851 0.304 C 2.886 -0.734 0.580 O 3.645 -1.780 1.022 H 5.312 2.465 -0.073 H 5.200 1.656 -1.664 H 6.574 1.314 -0.581 H 3.095 2.340 -0.830 H 0.672 2.172 -0.643 H -0.801 -0.691 2.364 H -5.246 -0.590 1.919 H -6.076 1.135 -1.959 H -3.647 1.379 -2.350 H -0.548 -2.334 -0.141 H -0.046 -3.709 0.879 H 0.975 -3.199 -0.495 H 3.020 -2.440 1.372[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 5.5033 1.5292 -0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 0.4328 -0.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 0.4132 0.0443 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6642 1.4450 -0.3991 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2829 1.3508 -0.2904 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6640 0.2292 0.2626 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8027 0.1674 0.3922 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3741 -0.3330 1.5115 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6889 -0.4289 1.7175 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5706 -0.0161 0.7370 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9118 -0.1611 0.9813 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9040 0.2453 0.0161 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.1251 0.1214 0.2086 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.3611 0.8148 -1.2077 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0248 0.9500 -1.4251 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0652 0.5370 -0.4642 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6576 0.6845 -0.7093 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1761 1.1775 -1.7326 O 0 0 0 0 0 1 0 0 0 0 0 0 1.4968 -0.8198 0.6754 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0067 -2.0083 1.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 -2.8514 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 -0.7335 0.5802 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6451 -1.7801 1.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3116 2.4647 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1999 1.6565 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5740 1.3139 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 2.3404 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6720 2.1718 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 -0.6915 2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2460 -0.5901 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0764 1.1351 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 1.3790 -2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5477 -2.3338 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -3.7092 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 -3.1995 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 -2.4397 1.3717 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 3 4 1 0 3 22 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 28 1 0 6 7 1 0 6 19 1 0 7 8 1 0 7 17 1 0 8 9 1 0 8 29 1 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 31 1 0 15 16 1 0 15 32 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 22 1 0 20 21 1 0 21 33 1 0 21 34 1 0 21 35 1 0 22 23 1 0 23 36 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 36 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.503296 1.529184 -0.615854 0 M V30 2 O 4.855832 0.432809 -0.014340 0 M V30 3 C 3.484190 0.413211 0.044323 0 VAL=3 M V30 4 C 2.664212 1.444999 -0.399106 0 VAL=3 M V30 5 C 1.282855 1.350761 -0.290448 0 VAL=3 M V30 6 C 0.664005 0.229216 0.262568 0 VAL=3 M V30 7 C -0.802661 0.167426 0.392244 0 VAL=3 M V30 8 C -1.374050 -0.332980 1.511470 0 VAL=3 M V30 9 O -2.688868 -0.428850 1.717546 0 M V30 10 C -3.570607 -0.016141 0.736964 0 VAL=3 M V30 11 C -4.911817 -0.161147 0.981295 0 VAL=3 M V30 12 C -5.904007 0.245259 0.016137 0 VAL=3 M V30 13 O -7.125134 0.121373 0.208647 0 VAL=1 M V30 14 C -5.361110 0.814757 -1.207659 0 VAL=3 M V30 15 C -4.024805 0.950015 -1.425081 0 VAL=3 M V30 16 C -3.065160 0.537003 -0.464223 0 VAL=3 M V30 17 C -1.657550 0.684528 -0.709347 0 VAL=3 M V30 18 O -1.176076 1.177511 -1.732572 0 VAL=1 M V30 19 C 1.496810 -0.819794 0.675391 0 VAL=3 M V30 20 O 1.006678 -2.008332 1.213794 0 M V30 21 C 0.308579 -2.851448 0.304381 0 M V30 22 C 2.885939 -0.733511 0.580187 0 VAL=3 M V30 23 O 3.645125 -1.780097 1.022344 0 M V30 24 H 5.311646 2.464685 -0.073023 0 M V30 25 H 5.199941 1.656487 -1.663589 0 M V30 26 H 6.573977 1.313891 -0.580812 0 M V30 27 H 3.094795 2.340371 -0.829963 0 M V30 28 H 0.671986 2.171790 -0.642500 0 M V30 29 H -0.801092 -0.691474 2.363851 0 M V30 30 H -5.246002 -0.590052 1.918511 0 M V30 31 H -6.076369 1.135080 -1.958621 0 M V30 32 H -3.646937 1.379036 -2.349507 0 M V30 33 H -0.547723 -2.333847 -0.141163 0 M V30 34 H -0.045785 -3.709184 0.879174 0 M V30 35 H 0.974592 -3.199499 -0.495434 0 M V30 36 H 3.020316 -2.439695 1.371729 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 3 4 M V30 7 1 3 22 M V30 8 1 4 5 M V30 9 1 4 27 M V30 10 1 5 6 M V30 11 1 5 28 M V30 12 1 6 7 M V30 13 1 6 19 M V30 14 1 7 8 M V30 15 1 7 17 M V30 16 1 8 9 M V30 17 1 8 29 M V30 18 1 9 10 M V30 19 1 10 11 M V30 20 1 10 16 M V30 21 1 11 12 M V30 22 1 11 30 M V30 23 1 12 13 M V30 24 1 12 14 M V30 25 1 14 15 M V30 26 1 14 31 M V30 27 1 15 16 M V30 28 1 15 32 M V30 29 1 16 17 M V30 30 1 17 18 M V30 31 1 19 20 M V30 32 1 19 22 M V30 33 1 20 21 M V30 34 1 21 33 M V30 35 1 21 34 M V30 36 1 21 35 M V30 37 1 22 23 M V30 38 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

14380e464e7ad06a44e66f8f8ac1236978dc83a3c3b1f92541b4bd0a3ba826da

[H]OC1C(OC([H])([H])[H])C([H])C([H])C(C2C([H])OC3C([H])C(O)C([H])C([H])C3C2O)C1OC([H])([H])[H]

[XYZ] 36 H13 C17 O6 C 6.029 0.944 0.537 O 4.883 0.261 -0.108 C 3.438 0.511 0.060 C 2.743 1.418 -0.738 C 1.418 1.433 -0.573 C 0.668 0.394 -0.001 C -0.810 0.363 0.151 C -1.300 -0.163 1.257 O -2.611 -0.458 1.551 C -3.524 -0.203 0.544 C -4.770 -0.550 0.867 C -5.905 0.078 0.267 O -7.001 0.201 0.887 C -5.614 0.668 -1.045 C -4.329 0.806 -1.440 C -3.183 0.510 -0.671 C -1.794 0.826 -0.928 O -1.372 1.332 -1.946 C 1.403 -0.671 0.456 O 0.819 -1.636 1.203 C 0.504 -2.780 0.339 C 2.829 -0.654 0.498 O 3.524 -1.653 1.221 H 5.771 1.187 1.647 H 6.061 1.958 0.045 H 6.806 0.256 0.266 H 3.365 2.203 -1.247 H 0.800 2.228 -1.192 H -0.736 -0.496 2.118 H -4.985 -0.917 1.869 H -6.313 1.093 -1.667 H -4.207 1.056 -2.525 H -0.556 -2.961 0.499 H 1.088 -3.619 0.681 H 0.768 -2.460 -0.690 H 2.768 -2.295 1.432[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 6.0285 0.9441 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 0.2610 -0.1078 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 0.5112 0.0595 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7432 1.4179 -0.7381 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4182 1.4334 -0.5730 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6681 0.3943 -0.0007 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8098 0.3633 0.1514 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2997 -0.1631 1.2574 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6106 -0.4577 1.5511 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5244 -0.2028 0.5444 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7697 -0.5500 0.8671 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9049 0.0777 0.2674 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.0013 0.2015 0.8873 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.6139 0.6677 -1.0451 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3292 0.8060 -1.4397 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1827 0.5097 -0.6711 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7935 0.8257 -0.9283 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3718 1.3325 -1.9465 O 0 0 0 0 0 1 0 0 0 0 0 0 1.4028 -0.6709 0.4559 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8189 -1.6364 1.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 -2.7797 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8294 -0.6535 0.4977 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5237 -1.6532 1.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7713 1.1873 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0615 1.9581 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8062 0.2562 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3649 2.2032 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8003 2.2279 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 -0.4961 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9847 -0.9168 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3134 1.0931 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2074 1.0558 -2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 -2.9612 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 -3.6193 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 -2.4598 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 -2.2946 1.4322 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 3 4 1 0 3 22 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 28 1 0 6 7 1 0 6 19 1 0 7 8 1 0 7 17 1 0 8 9 1 0 8 29 1 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 31 1 0 15 16 1 0 15 32 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 22 1 0 20 21 1 0 21 33 1 0 21 34 1 0 21 35 1 0 22 23 1 0 23 36 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 36 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.028519 0.944111 0.537228 0 M V30 2 O 4.883457 0.261002 -0.107757 0 M V30 3 C 3.437810 0.511207 0.059525 0 VAL=3 M V30 4 C 2.743247 1.417944 -0.738088 0 VAL=3 M V30 5 C 1.418194 1.433368 -0.573002 0 VAL=3 M V30 6 C 0.668074 0.394294 -0.000706 0 VAL=3 M V30 7 C -0.809803 0.363267 0.151382 0 VAL=3 M V30 8 C -1.299700 -0.163074 1.257400 0 VAL=3 M V30 9 O -2.610616 -0.457720 1.551071 0 M V30 10 C -3.524375 -0.202799 0.544424 0 VAL=3 M V30 11 C -4.769732 -0.550044 0.867055 0 VAL=3 M V30 12 C -5.904938 0.077699 0.267402 0 VAL=3 M V30 13 O -7.001251 0.201464 0.887274 0 VAL=1 M V30 14 C -5.613944 0.667686 -1.045140 0 VAL=3 M V30 15 C -4.329200 0.806021 -1.439710 0 VAL=3 M V30 16 C -3.182710 0.509747 -0.671100 0 VAL=3 M V30 17 C -1.793527 0.825686 -0.928331 0 VAL=3 M V30 18 O -1.371788 1.332496 -1.946487 0 VAL=1 M V30 19 C 1.402753 -0.670886 0.455916 0 VAL=3 M V30 20 O 0.818935 -1.636413 1.203349 0 M V30 21 C 0.504342 -2.779719 0.338851 0 M V30 22 C 2.829439 -0.653522 0.497689 0 VAL=3 M V30 23 O 3.523694 -1.653164 1.221309 0 M V30 24 H 5.771265 1.187287 1.647248 0 M V30 25 H 6.061460 1.958068 0.044779 0 M V30 26 H 6.806209 0.256229 0.266075 0 M V30 27 H 3.364904 2.203171 -1.246769 0 M V30 28 H 0.800302 2.227869 -1.192464 0 M V30 29 H -0.736380 -0.496093 2.117914 0 M V30 30 H -4.984745 -0.916816 1.869142 0 M V30 31 H -6.313412 1.093061 -1.667046 0 M V30 32 H -4.207409 1.055782 -2.524701 0 M V30 33 H -0.556030 -2.961247 0.499324 0 M V30 34 H 1.087969 -3.619335 0.680809 0 M V30 35 H 0.768275 -2.459786 -0.690194 0 M V30 36 H 2.767905 -2.294649 1.432199 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 3 4 M V30 7 1 3 22 M V30 8 1 4 5 M V30 9 1 4 27 M V30 10 1 5 6 M V30 11 1 5 28 M V30 12 1 6 7 M V30 13 1 6 19 M V30 14 1 7 8 M V30 15 1 7 17 M V30 16 1 8 9 M V30 17 1 8 29 M V30 18 1 9 10 M V30 19 1 10 11 M V30 20 1 10 16 M V30 21 1 11 12 M V30 22 1 11 30 M V30 23 1 12 13 M V30 24 1 12 14 M V30 25 1 14 15 M V30 26 1 14 31 M V30 27 1 15 16 M V30 28 1 15 32 M V30 29 1 16 17 M V30 30 1 17 18 M V30 31 1 19 20 M V30 32 1 19 22 M V30 33 1 20 21 M V30 34 1 21 33 M V30 35 1 21 34 M V30 36 1 21 35 M V30 37 1 22 23 M V30 38 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

78055ed1cfb5dc7b74bcb2f88a03abc41db629510952049a3ee961a3ae421f86

[H]OC1C(OC([H])([H])[H])C([H])C([H])C(C2C([H])OC3C([H])C(O)C([H])C([H])C3C2O)C1OC([H])([H])[H]

[XYZ] 36 H13 C17 O6 C 5.582 0.503 -0.944 O 4.932 0.488 0.238 C 3.520 0.544 0.290 C 2.812 1.720 0.113 C 1.380 1.655 0.242 C 0.656 0.430 0.268 C -0.780 0.432 0.473 C -1.360 0.213 1.673 O -2.685 0.183 1.903 C -3.528 0.142 0.792 C -4.920 -0.009 1.053 C -5.851 -0.038 -0.015 O -7.050 -0.360 0.222 C -5.376 0.204 -1.394 C -4.034 0.544 -1.503 C -3.049 0.450 -0.450 C -1.688 0.839 -0.674 O -1.280 1.440 -1.642 C 1.410 -0.762 0.382 O 0.815 -1.969 0.797 C 0.382 -2.947 -0.210 C 2.825 -0.674 0.503 O 3.438 -1.895 0.850 H 6.305 1.272 -0.797 H 4.962 0.679 -1.819 H 5.952 -0.488 -1.116 H 3.422 2.641 -0.238 H 0.848 2.549 -0.074 H -0.739 0.091 2.562 H -5.242 0.122 2.120 H -6.059 0.291 -2.229 H -3.583 0.618 -2.585 H -0.545 -3.295 0.223 H 1.192 -3.628 -0.320 H 0.151 -2.391 -1.087 H 2.995 -2.416 1.483[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 5.5819 0.5027 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9317 0.4876 0.2382 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 0.5443 0.2903 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8124 1.7202 0.1127 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3799 1.6546 0.2423 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6562 0.4304 0.2678 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7796 0.4321 0.4729 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3600 0.2126 1.6733 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6847 0.1828 1.9031 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5275 0.1417 0.7921 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9201 -0.0092 1.0530 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.8514 -0.0383 -0.0155 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.0499 -0.3600 0.2217 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.3760 0.2037 -1.3941 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0341 0.5442 -1.5030 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0488 0.4505 -0.4500 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6880 0.8385 -0.6744 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2796 1.4398 -1.6418 O 0 0 0 0 0 1 0 0 0 0 0 0 1.4098 -0.7619 0.3818 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8153 -1.9690 0.7966 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 -2.9466 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8254 -0.6742 0.5033 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4375 -1.8949 0.8496 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3049 1.2719 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9617 0.6785 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9522 -0.4879 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 2.6414 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 2.5488 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7395 0.0906 2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2419 0.1219 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0586 0.2911 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5832 0.6180 -2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 -3.2950 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 -3.6280 -0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1512 -2.3905 -1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 -2.4158 1.4827 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 3 4 1 0 3 22 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 28 1 0 6 7 1 0 6 19 1 0 7 8 1 0 7 17 1 0 8 9 1 0 8 29 1 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 31 1 0 15 16 1 0 15 32 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 22 1 0 20 21 1 0 21 33 1 0 21 34 1 0 21 35 1 0 22 23 1 0 23 36 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 36 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.581939 0.502749 -0.944441 0 M V30 2 O 4.931674 0.487630 0.238225 0 M V30 3 C 3.520364 0.544350 0.290308 0 VAL=3 M V30 4 C 2.812369 1.720240 0.112703 0 VAL=3 M V30 5 C 1.379935 1.654554 0.242336 0 VAL=3 M V30 6 C 0.656201 0.430358 0.267801 0 VAL=3 M V30 7 C -0.779598 0.432133 0.472888 0 VAL=3 M V30 8 C -1.360018 0.212644 1.673260 0 VAL=3 M V30 9 O -2.684710 0.182816 1.903092 0 M V30 10 C -3.527529 0.141746 0.792112 0 VAL=3 M V30 11 C -4.920118 -0.009236 1.053020 0 VAL=3 M V30 12 C -5.851435 -0.038305 -0.015462 0 VAL=3 M V30 13 O -7.049949 -0.360011 0.221701 0 VAL=1 M V30 14 C -5.375986 0.203738 -1.394075 0 VAL=3 M V30 15 C -4.034095 0.544233 -1.503030 0 VAL=3 M V30 16 C -3.048754 0.450498 -0.449956 0 VAL=3 M V30 17 C -1.687971 0.838504 -0.674425 0 VAL=3 M V30 18 O -1.279612 1.439847 -1.641758 0 VAL=1 M V30 19 C 1.409791 -0.761893 0.381829 0 VAL=3 M V30 20 O 0.815345 -1.968980 0.796624 0 M V30 21 C 0.381639 -2.946560 -0.210444 0 M V30 22 C 2.825359 -0.674175 0.503253 0 VAL=3 M V30 23 O 3.437544 -1.894915 0.849598 0 M V30 24 H 6.304916 1.271914 -0.796525 0 M V30 25 H 4.961680 0.678540 -1.819369 0 M V30 26 H 5.952176 -0.487886 -1.116361 0 M V30 27 H 3.422091 2.641373 -0.237827 0 M V30 28 H 0.847918 2.548763 -0.074056 0 M V30 29 H -0.739472 0.090558 2.561904 0 M V30 30 H -5.241926 0.121870 2.120004 0 M V30 31 H -6.058572 0.291056 -2.228504 0 M V30 32 H -3.583208 0.617965 -2.585096 0 M V30 33 H -0.545311 -3.295034 0.223089 0 M V30 34 H 1.192333 -3.627995 -0.319706 0 M V30 35 H 0.151154 -2.390540 -1.086817 0 M V30 36 H 2.994738 -2.415774 1.482717 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 3 4 M V30 7 1 3 22 M V30 8 1 4 5 M V30 9 1 4 27 M V30 10 1 5 6 M V30 11 1 5 28 M V30 12 1 6 7 M V30 13 1 6 19 M V30 14 1 7 8 M V30 15 1 7 17 M V30 16 1 8 9 M V30 17 1 8 29 M V30 18 1 9 10 M V30 19 1 10 11 M V30 20 1 10 16 M V30 21 1 11 12 M V30 22 1 11 30 M V30 23 1 12 13 M V30 24 1 12 14 M V30 25 1 14 15 M V30 26 1 14 31 M V30 27 1 15 16 M V30 28 1 15 32 M V30 29 1 16 17 M V30 30 1 17 18 M V30 31 1 19 20 M V30 32 1 19 22 M V30 33 1 20 21 M V30 34 1 21 33 M V30 35 1 21 34 M V30 36 1 21 35 M V30 37 1 22 23 M V30 38 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

d814e472f762582223d1a33ff1b4a1f8f981764ad5c1eb3c6d13691c28beaefe

[H]OC1C(OC([H])([H])[H])C([H])C([H])C(C2C([H])OC3C([H])C(O)C([H])C([H])C3C2O)C1OC([H])([H])[H]

[XYZ] 36 H13 C17 O6 C 5.047 0.873 -1.622 O 4.603 0.600 -0.225 C 3.268 0.667 0.168 C 2.456 1.735 -0.131 C 1.083 1.513 0.186 C 0.616 0.283 0.644 C -0.881 0.002 0.712 C -1.493 -0.755 1.592 O -2.818 -1.111 1.438 C -3.553 -0.299 0.537 C -4.909 -0.128 0.821 C -5.792 0.571 -0.046 O -6.996 0.486 0.058 C -5.213 1.169 -1.250 C -3.886 1.095 -1.464 C -2.950 0.586 -0.479 C -1.530 0.476 -0.545 O -0.815 0.813 -1.491 C 1.491 -0.751 0.951 O 1.097 -2.002 1.250 C 0.568 -2.744 0.135 C 2.953 -0.468 0.818 O 3.757 -1.463 1.112 H 5.876 1.584 -1.523 H 4.317 1.313 -2.132 H 5.379 -0.029 -2.020 H 2.788 2.650 -0.641 H 0.421 2.389 0.031 H -1.021 -1.159 2.496 H -5.302 -0.763 1.694 H -5.833 1.643 -1.966 H -3.534 1.556 -2.410 H -0.291 -2.307 -0.295 H 0.195 -3.676 0.579 H 1.388 -2.873 -0.586 H 3.277 -2.232 1.373[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 5.0466 0.8728 -1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 0.5998 -0.2252 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 0.6672 0.1684 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4562 1.7351 -0.1311 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0827 1.5135 0.1860 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6157 0.2826 0.6437 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8813 0.0020 0.7120 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4933 -0.7551 1.5920 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8176 -1.1106 1.4378 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5532 -0.2994 0.5370 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9087 -0.1282 0.8209 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.7915 0.5708 -0.0464 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.9961 0.4857 0.0582 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.2128 1.1695 -1.2500 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8865 1.0951 -1.4644 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9499 0.5862 -0.4792 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5302 0.4757 -0.5450 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8149 0.8133 -1.4913 O 0 0 0 0 0 1 0 0 0 0 0 0 1.4915 -0.7509 0.9505 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0965 -2.0024 1.2505 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5682 -2.7442 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 -0.4679 0.8179 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7571 -1.4633 1.1118 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8764 1.5835 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3172 1.3129 -2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3788 -0.0287 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 2.6496 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4213 2.3890 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0211 -1.1594 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3019 -0.7634 1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8332 1.6434 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5337 1.5562 -2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -2.3072 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -3.6756 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3878 -2.8730 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2766 -2.2325 1.3728 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 3 4 1 0 3 22 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 28 1 0 6 7 1 0 6 19 1 0 7 8 1 0 7 17 1 0 8 9 1 0 8 29 1 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 31 1 0 15 16 1 0 15 32 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 22 1 0 20 21 1 0 21 33 1 0 21 34 1 0 21 35 1 0 22 23 1 0 23 36 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 36 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.046593 0.872789 -1.621504 0 M V30 2 O 4.602553 0.599818 -0.225208 0 M V30 3 C 3.268229 0.667163 0.168370 0 VAL=3 M V30 4 C 2.456156 1.735101 -0.131131 0 VAL=3 M V30 5 C 1.082733 1.513484 0.186027 0 VAL=3 M V30 6 C 0.615656 0.282641 0.643746 0 VAL=3 M V30 7 C -0.881297 0.002008 0.712001 0 VAL=3 M V30 8 C -1.493344 -0.755096 1.592016 0 VAL=3 M V30 9 O -2.817574 -1.110627 1.437786 0 M V30 10 C -3.553186 -0.299416 0.536960 0 VAL=3 M V30 11 C -4.908701 -0.128180 0.820912 0 VAL=3 M V30 12 C -5.791514 0.570803 -0.046385 0 VAL=3 M V30 13 O -6.996092 0.485716 0.058226 0 VAL=1 M V30 14 C -5.212850 1.169450 -1.249956 0 VAL=3 M V30 15 C -3.886464 1.095078 -1.464369 0 VAL=3 M V30 16 C -2.949933 0.586244 -0.479189 0 VAL=3 M V30 17 C -1.530211 0.475738 -0.544979 0 VAL=3 M V30 18 O -0.814860 0.813280 -1.491256 0 VAL=1 M V30 19 C 1.491482 -0.750912 0.950501 0 VAL=3 M V30 20 O 1.096545 -2.002395 1.250478 0 M V30 21 C 0.568227 -2.744242 0.135196 0 M V30 22 C 2.952589 -0.467937 0.817876 0 VAL=3 M V30 23 O 3.757062 -1.463318 1.111848 0 M V30 24 H 5.876424 1.583520 -1.522781 0 M V30 25 H 4.317187 1.312938 -2.131974 0 M V30 26 H 5.378765 -0.028687 -2.019975 0 M V30 27 H 2.787522 2.649618 -0.640522 0 M V30 28 H 0.421257 2.388988 0.030615 0 M V30 29 H -1.021123 -1.159444 2.496391 0 M V30 30 H -5.301946 -0.763381 1.693503 0 M V30 31 H -5.833186 1.643431 -1.966222 0 M V30 32 H -3.533675 1.556230 -2.410441 0 M V30 33 H -0.290673 -2.307154 -0.294811 0 M V30 34 H 0.194890 -3.675588 0.578790 0 M V30 35 H 1.387818 -2.872961 -0.585825 0 M V30 36 H 3.276650 -2.232457 1.372770 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 3 4 M V30 7 1 3 22 M V30 8 1 4 5 M V30 9 1 4 27 M V30 10 1 5 6 M V30 11 1 5 28 M V30 12 1 6 7 M V30 13 1 6 19 M V30 14 1 7 8 M V30 15 1 7 17 M V30 16 1 8 9 M V30 17 1 8 29 M V30 18 1 9 10 M V30 19 1 10 11 M V30 20 1 10 16 M V30 21 1 11 12 M V30 22 1 11 30 M V30 23 1 12 13 M V30 24 1 12 14 M V30 25 1 14 15 M V30 26 1 14 31 M V30 27 1 15 16 M V30 28 1 15 32 M V30 29 1 16 17 M V30 30 1 17 18 M V30 31 1 19 20 M V30 32 1 19 22 M V30 33 1 20 21 M V30 34 1 21 33 M V30 35 1 21 34 M V30 36 1 21 35 M V30 37 1 22 23 M V30 38 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

a3bff1f93600a07128edc6c013cc21782836744cb6386e4df429ac908999ff80

[H].[H].[H].[H].[H].[H]COC1C([H])C([H])C(C2C([H])OC3C([H])C(O)C([H])C([H])C3C2O)C(OC)C1O[H]

[XYZ] 36 H13 C17 O6 C 5.477 1.615 -0.747 O 4.817 0.740 0.333 C 3.471 0.591 0.166 C 2.561 1.521 -0.315 C 1.141 1.280 -0.311 C 0.620 0.135 0.215 C -0.817 -0.181 0.292 C -1.379 -0.497 1.512 O -2.694 -0.528 1.687 C -3.610 -0.123 0.711 C -4.963 -0.002 1.062 C -5.946 0.562 0.070 O -7.131 0.592 0.380 C -5.338 0.998 -1.169 C -3.938 0.904 -1.407 C -3.026 0.358 -0.491 C -1.632 0.287 -0.842 O -1.110 0.791 -1.862 C 1.518 -0.886 0.610 O 1.193 -2.190 1.015 C 0.243 -2.950 0.161 C 2.895 -0.579 0.666 O 3.736 -1.589 1.091 H 5.085 2.745 -0.601 H 5.096 1.249 -1.867 H 6.594 1.564 -0.482 H 2.872 2.449 -0.793 H 0.551 2.064 -0.690 H -0.682 -0.775 2.360 H -5.338 -0.205 2.062 H -5.952 1.392 -1.992 H -3.449 1.099 -2.444 H -0.908 -2.544 0.128 H 0.226 -4.029 0.652 H 0.677 -3.003 -0.963 H 3.133 -2.309 1.288[\XYZ]

[V2000] ChemNLP 3D 36 33 0 0 0 0 0 0 0 0999 V2000 5.4769 1.6149 -0.7468 C 0 0 0 0 0 2 0 0 0 0 0 0 4.8168 0.7397 0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 0.5914 0.1664 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5606 1.5212 -0.3150 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1413 1.2797 -0.3108 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6201 0.1345 0.2147 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8175 -0.1806 0.2917 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3795 -0.4974 1.5122 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6943 -0.5283 1.6875 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 -0.1226 0.7111 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9627 -0.0018 1.0619 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9459 0.5616 0.0701 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.1315 0.5923 0.3801 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.3375 0.9975 -1.1685 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9379 0.9044 -1.4071 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0261 0.3583 -0.4912 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6322 0.2874 -0.8416 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1098 0.7911 -1.8621 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5178 -0.8862 0.6096 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1931 -2.1904 1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 -2.9505 0.1607 C 0 0 0 0 0 1 0 0 0 0 0 0 2.8949 -0.5789 0.6664 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7362 -1.5887 1.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0853 2.7450 -0.6012 H 0 0 0 0 0 15 0 0 0 0 0 0 5.0956 1.2487 -1.8674 H 0 0 0 0 0 15 0 0 0 0 0 0 6.5936 1.5638 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 2.4493 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 2.0639 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6822 -0.7754 2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3385 -0.2045 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9524 1.3922 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4489 1.0988 -2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 -2.5441 0.1284 H 0 0 0 0 0 15 0 0 0 0 0 0 0.2259 -4.0289 0.6517 H 0 0 0 0 0 15 0 0 0 0 0 0 0.6771 -3.0026 -0.9635 H 0 0 0 0 0 15 0 0 0 0 0 0 3.1327 -2.3092 1.2883 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 22 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 28 1 0 6 7 1 0 6 19 1 0 7 8 1 0 7 17 1 0 8 9 1 0 8 29 1 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 31 1 0 15 16 1 0 15 32 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 22 1 0 20 21 1 0 22 23 1 0 23 36 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 36 33 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.476930 1.614858 -0.746784 0 VAL=2 M V30 2 O 4.816795 0.739743 0.332979 0 M V30 3 C 3.470545 0.591432 0.166397 0 VAL=3 M V30 4 C 2.560578 1.521160 -0.314986 0 VAL=3 M V30 5 C 1.141291 1.279745 -0.310825 0 VAL=3 M V30 6 C 0.620080 0.134512 0.214663 0 VAL=3 M V30 7 C -0.817451 -0.180557 0.291707 0 VAL=3 M V30 8 C -1.379480 -0.497419 1.512193 0 VAL=3 M V30 9 O -2.694254 -0.528279 1.687465 0 M V30 10 C -3.609666 -0.122611 0.711147 0 VAL=3 M V30 11 C -4.962674 -0.001759 1.061872 0 VAL=3 M V30 12 C -5.945868 0.561597 0.070130 0 VAL=3 M V30 13 O -7.131488 0.592304 0.380148 0 VAL=1 M V30 14 C -5.337545 0.997540 -1.168531 0 VAL=3 M V30 15 C -3.937881 0.904369 -1.407096 0 VAL=3 M V30 16 C -3.026084 0.358349 -0.491203 0 VAL=3 M V30 17 C -1.632244 0.287434 -0.841554 0 VAL=3 M V30 18 O -1.109766 0.791112 -1.862131 0 VAL=1 M V30 19 C 1.517820 -0.886183 0.609608 0 VAL=3 M V30 20 O 1.193054 -2.190353 1.015313 0 M V30 21 C 0.243454 -2.950478 0.160665 0 VAL=1 M V30 22 C 2.894851 -0.578861 0.666368 0 VAL=3 M V30 23 O 3.736162 -1.588727 1.090901 0 M V30 24 H 5.085299 2.745019 -0.601243 0 VAL=-1 M V30 25 H 5.095557 1.248692 -1.867423 0 VAL=-1 M V30 26 H 6.593559 1.563840 -0.482356 0 M V30 27 H 2.871677 2.449262 -0.793157 0 M V30 28 H 0.550582 2.063917 -0.690444 0 M V30 29 H -0.682185 -0.775422 2.359847 0 M V30 30 H -5.338490 -0.204542 2.061677 0 M V30 31 H -5.952353 1.392194 -1.991909 0 M V30 32 H -3.448871 1.098816 -2.444405 0 M V30 33 H -0.908285 -2.544105 0.128417 0 VAL=-1 M V30 34 H 0.225852 -4.028895 0.651725 0 VAL=-1 M V30 35 H 0.677135 -3.002635 -0.963458 0 VAL=-1 M V30 36 H 3.132702 -2.309184 1.288298 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 22 M V30 6 1 4 5 M V30 7 1 4 27 M V30 8 1 5 6 M V30 9 1 5 28 M V30 10 1 6 7 M V30 11 1 6 19 M V30 12 1 7 8 M V30 13 1 7 17 M V30 14 1 8 9 M V30 15 1 8 29 M V30 16 1 9 10 M V30 17 1 10 11 M V30 18 1 10 16 M V30 19 1 11 12 M V30 20 1 11 30 M V30 21 1 12 13 M V30 22 1 12 14 M V30 23 1 14 15 M V30 24 1 14 31 M V30 25 1 15 16 M V30 26 1 15 32 M V30 27 1 16 17 M V30 28 1 17 18 M V30 29 1 19 20 M V30 30 1 19 22 M V30 31 1 20 21 M V30 32 1 22 23 M V30 33 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

cbcb046fbc8feecbe0f6d3af81f9b44221fe9d43e999609c900f07766f5db6dd

[H].[H].[H].[H]OC1C(OC([H])([H])[H])C([H])C([H])C(C2C([H])OC3C([H])C(O)C([H])C([H])C3C2O)C1OC

[XYZ] 36 H13 C17 O6 C 5.350 1.710 -0.682 O 4.854 0.614 0.168 C 3.441 0.512 0.206 C 2.655 1.487 -0.348 C 1.213 1.266 -0.337 C 0.654 0.109 0.183 C -0.845 -0.083 0.186 C -1.385 -0.569 1.368 O -2.694 -0.640 1.584 C -3.600 -0.019 0.701 C -4.925 0.067 1.077 C -5.947 0.492 0.181 O -7.180 0.661 0.486 C -5.349 0.865 -1.126 C -4.014 0.950 -1.434 C -3.075 0.485 -0.484 C -1.648 0.464 -0.857 O -1.227 0.773 -1.972 C 1.525 -0.883 0.728 O 0.998 -2.165 1.123 C 0.612 -2.991 -0.056 C 2.873 -0.648 0.819 O 3.786 -1.575 1.317 H 5.130 2.652 -0.274 H 4.996 1.768 -1.723 H 6.462 1.558 -0.753 H 3.052 2.446 -0.723 H 0.529 1.960 -0.775 H -0.731 -0.831 2.229 H -5.296 -0.407 2.001 H -6.000 1.226 -1.934 H -3.752 1.447 -2.329 H 0.095 -2.409 -0.995 H -0.244 -3.715 0.436 H 1.617 -3.514 -0.502 H 3.316 -2.313 1.706[\XYZ]

[V2000] ChemNLP 3D 36 35 0 0 0 0 0 0 0 0999 V2000 5.3497 1.7099 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8545 0.6135 0.1685 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4408 0.5116 0.2065 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6554 1.4868 -0.3479 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2127 1.2660 -0.3367 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6541 0.1093 0.1830 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8445 -0.0831 0.1857 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3853 -0.5690 1.3680 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6943 -0.6397 1.5842 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6004 -0.0189 0.7009 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9249 0.0672 1.0766 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9475 0.4923 0.1811 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.1796 0.6610 0.4865 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.3493 0.8652 -1.1257 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0143 0.9500 -1.4340 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0751 0.4848 -0.4844 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6483 0.4642 -0.8571 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2267 0.7734 -1.9716 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5253 -0.8827 0.7280 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9976 -2.1645 1.1226 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 -2.9908 -0.0556 C 0 0 0 0 0 1 0 0 0 0 0 0 2.8733 -0.6485 0.8187 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7861 -1.5749 1.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1296 2.6520 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9964 1.7683 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4624 1.5581 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0518 2.4457 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 1.9603 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7315 -0.8314 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2961 -0.4070 2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0004 1.2256 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7517 1.4470 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 -2.4089 -0.9949 H 0 0 0 0 0 15 0 0 0 0 0 0 -0.2441 -3.7145 0.4356 H 0 0 0 0 0 15 0 0 0 0 0 0 1.6174 -3.5139 -0.5019 H 0 0 0 0 0 15 0 0 0 0 0 0 3.3156 -2.3134 1.7063 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 3 4 1 0 3 22 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 28 1 0 6 7 1 0 6 19 1 0 7 8 1 0 7 17 1 0 8 9 1 0 8 29 1 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 31 1 0 15 16 1 0 15 32 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 22 1 0 20 21 1 0 22 23 1 0 23 36 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 36 35 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.349693 1.709929 -0.681989 0 M V30 2 O 4.854452 0.613547 0.168491 0 M V30 3 C 3.440831 0.511646 0.206456 0 VAL=3 M V30 4 C 2.655366 1.486840 -0.347877 0 VAL=3 M V30 5 C 1.212732 1.266044 -0.336680 0 VAL=3 M V30 6 C 0.654060 0.109344 0.183016 0 VAL=3 M V30 7 C -0.844525 -0.083093 0.185690 0 VAL=3 M V30 8 C -1.385340 -0.569029 1.368024 0 VAL=3 M V30 9 O -2.694250 -0.639710 1.584241 0 M V30 10 C -3.600382 -0.018906 0.700865 0 VAL=3 M V30 11 C -4.924943 0.067205 1.076555 0 VAL=3 M V30 12 C -5.947473 0.492320 0.181105 0 VAL=3 M V30 13 O -7.179633 0.661029 0.486480 0 VAL=1 M V30 14 C -5.349304 0.865237 -1.125704 0 VAL=3 M V30 15 C -4.014328 0.950014 -1.434049 0 VAL=3 M V30 16 C -3.075060 0.484812 -0.484351 0 VAL=3 M V30 17 C -1.648318 0.464197 -0.857134 0 VAL=3 M V30 18 O -1.226708 0.773409 -1.971588 0 VAL=1 M V30 19 C 1.525256 -0.882729 0.728008 0 VAL=3 M V30 20 O 0.997587 -2.164544 1.122605 0 M V30 21 C 0.612058 -2.990821 -0.055573 0 VAL=1 M V30 22 C 2.873272 -0.648481 0.818693 0 VAL=3 M V30 23 O 3.786070 -1.574876 1.316824 0 M V30 24 H 5.129587 2.651964 -0.273884 0 M V30 25 H 4.996379 1.768331 -1.722576 0 M V30 26 H 6.462438 1.558143 -0.752668 0 M V30 27 H 3.051785 2.445720 -0.722904 0 M V30 28 H 0.529267 1.960293 -0.775061 0 M V30 29 H -0.731483 -0.831372 2.229182 0 M V30 30 H -5.296132 -0.406979 2.000525 0 M V30 31 H -6.000405 1.225589 -1.934046 0 M V30 32 H -3.751652 1.446959 -2.328734 0 M V30 33 H 0.095000 -2.408881 -0.994870 0 VAL=-1 M V30 34 H -0.244073 -3.714509 0.435648 0 VAL=-1 M V30 35 H 1.617410 -3.513910 -0.501856 0 VAL=-1 M V30 36 H 3.315584 -2.313413 1.706342 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 3 4 M V30 7 1 3 22 M V30 8 1 4 5 M V30 9 1 4 27 M V30 10 1 5 6 M V30 11 1 5 28 M V30 12 1 6 7 M V30 13 1 6 19 M V30 14 1 7 8 M V30 15 1 7 17 M V30 16 1 8 9 M V30 17 1 8 29 M V30 18 1 9 10 M V30 19 1 10 11 M V30 20 1 10 16 M V30 21 1 11 12 M V30 22 1 11 30 M V30 23 1 12 13 M V30 24 1 12 14 M V30 25 1 14 15 M V30 26 1 14 31 M V30 27 1 15 16 M V30 28 1 15 32 M V30 29 1 16 17 M V30 30 1 17 18 M V30 31 1 19 20 M V30 32 1 19 22 M V30 33 1 20 21 M V30 34 1 22 23 M V30 35 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

7aff842901689a7f10639dd87654c2edac88a587b00ca85360e07c1f23ecde78

[H]OC1C(OC([H])([H])[H])C([H])C([H])C(C2C([H])OC3C([H])C(O)C([H])C([H])C3C2O)C1OC([H])([H])[H]

[XYZ] 36 H13 C17 O6 C 5.493 1.430 -0.807 O 4.868 0.379 -0.119 C 3.490 0.410 0.018 C 2.665 1.478 -0.320 C 1.287 1.419 -0.135 C 0.660 0.269 0.338 C -0.794 0.231 0.476 C -1.407 -0.287 1.577 O -2.723 -0.380 1.795 C -3.574 0.006 0.770 C -4.934 -0.195 0.960 C -5.882 0.176 -0.052 O -7.121 -0.022 0.051 C -5.318 0.779 -1.260 C -3.976 0.953 -1.409 C -3.040 0.577 -0.408 C -1.620 0.722 -0.657 O -1.138 1.200 -1.686 C 1.483 -0.802 0.693 O 0.996 -1.999 1.210 C 0.234 -2.781 0.307 C 2.888 -0.738 0.575 O 3.626 -1.813 0.977 H 5.383 2.393 -0.279 H 5.103 1.494 -1.828 H 6.549 1.200 -0.822 H 3.081 2.396 -0.691 H 0.694 2.336 -0.332 H -0.866 -0.705 2.441 H -5.270 -0.636 1.886 H -6.021 1.113 -1.995 H -3.562 1.386 -2.324 H -0.670 -2.239 -0.048 H -0.044 -3.723 0.829 H 0.823 -3.032 -0.609 H 2.992 -2.470 1.296[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 5.4926 1.4303 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8679 0.3793 -0.1191 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 0.4104 0.0184 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6647 1.4778 -0.3204 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2874 1.4189 -0.1351 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6600 0.2686 0.3382 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7939 0.2313 0.4764 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4072 -0.2870 1.5766 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7232 -0.3795 1.7952 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5735 0.0062 0.7701 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9337 -0.1949 0.9595 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.8823 0.1762 -0.0520 C 0 0 0 0 0 3 0 0 0 0 0 0 -7.1207 -0.0224 0.0510 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.3184 0.7794 -1.2602 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9761 0.9525 -1.4095 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0396 0.5774 -0.4080 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6203 0.7217 -0.6568 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1382 1.2003 -1.6864 O 0 0 0 0 0 1 0 0 0 0 0 0 1.4833 -0.8022 0.6928 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9957 -1.9988 1.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 -2.7810 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8884 -0.7380 0.5753 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6262 -1.8130 0.9771 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3835 2.3932 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 1.4942 -1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5487 1.2002 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 2.3964 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 2.3361 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 -0.7048 2.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2702 -0.6359 1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0211 1.1134 -1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 1.3860 -2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -2.2389 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 -3.7230 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 -3.0319 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -2.4698 1.2957 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 3 4 1 0 3 22 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 28 1 0 6 7 1 0 6 19 1 0 7 8 1 0 7 17 1 0 8 9 1 0 8 29 1 0 9 10 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 30 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 31 1 0 15 16 1 0 15 32 1 0 16 17 1 0 17 18 1 0 19 20 1 0 19 22 1 0 20 21 1 0 21 33 1 0 21 34 1 0 21 35 1 0 22 23 1 0 23 36 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 36 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.492567 1.430263 -0.806759 0 M V30 2 O 4.867937 0.379281 -0.119063 0 M V30 3 C 3.489980 0.410434 0.018351 0 VAL=3 M V30 4 C 2.664692 1.477792 -0.320413 0 VAL=3 M V30 5 C 1.287427 1.418885 -0.135078 0 VAL=3 M V30 6 C 0.659992 0.268591 0.338249 0 VAL=3 M V30 7 C -0.793867 0.231290 0.476441 0 VAL=3 M V30 8 C -1.407232 -0.286954 1.576604 0 VAL=3 M V30 9 O -2.723174 -0.379535 1.795215 0 M V30 10 C -3.573509 0.006177 0.770146 0 VAL=3 M V30 11 C -4.933683 -0.194902 0.959518 0 VAL=3 M V30 12 C -5.882301 0.176205 -0.052042 0 VAL=3 M V30 13 O -7.120713 -0.022439 0.051022 0 VAL=1 M V30 14 C -5.318368 0.779392 -1.260194 0 VAL=3 M V30 15 C -3.976115 0.952501 -1.409482 0 VAL=3 M V30 16 C -3.039595 0.577399 -0.408015 0 VAL=3 M V30 17 C -1.620346 0.721704 -0.656803 0 VAL=3 M V30 18 O -1.138229 1.200335 -1.686365 0 VAL=1 M V30 19 C 1.483305 -0.802167 0.692792 0 VAL=3 M V30 20 O 0.995705 -1.998761 1.209984 0 M V30 21 C 0.234280 -2.780960 0.307440 0 M V30 22 C 2.888439 -0.737988 0.575328 0 VAL=3 M V30 23 O 3.626178 -1.812962 0.977147 0 M V30 24 H 5.383458 2.393214 -0.278675 0 M V30 25 H 5.103144 1.494157 -1.827581 0 M V30 26 H 6.548713 1.200240 -0.822355 0 M V30 27 H 3.080891 2.396375 -0.691150 0 M V30 28 H 0.693931 2.336110 -0.331775 0 M V30 29 H -0.865796 -0.704801 2.441214 0 M V30 30 H -5.270191 -0.635892 1.885826 0 M V30 31 H -6.021109 1.113420 -1.995282 0 M V30 32 H -3.562393 1.386039 -2.324324 0 M V30 33 H -0.669756 -2.238876 -0.047903 0 M V30 34 H -0.043888 -3.723012 0.828687 0 M V30 35 H 0.823236 -3.031907 -0.608993 0 M V30 36 H 2.992097 -2.469801 1.295683 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 3 4 M V30 7 1 3 22 M V30 8 1 4 5 M V30 9 1 4 27 M V30 10 1 5 6 M V30 11 1 5 28 M V30 12 1 6 7 M V30 13 1 6 19 M V30 14 1 7 8 M V30 15 1 7 17 M V30 16 1 8 9 M V30 17 1 8 29 M V30 18 1 9 10 M V30 19 1 10 11 M V30 20 1 10 16 M V30 21 1 11 12 M V30 22 1 11 30 M V30 23 1 12 13 M V30 24 1 12 14 M V30 25 1 14 15 M V30 26 1 14 31 M V30 27 1 15 16 M V30 28 1 15 32 M V30 29 1 16 17 M V30 30 1 17 18 M V30 31 1 19 20 M V30 32 1 19 22 M V30 33 1 20 21 M V30 34 1 21 33 M V30 35 1 21 34 M V30 36 1 21 35 M V30 37 1 22 23 M V30 38 1 23 36 M V30 END BOND M V30 END CTAB M END [\V3000]

cb064ddc8f8fbba2931aaebd090ba4da5bd4399034cd08b0f652ec38ae68aa01

[H]C1NC(N([H])([H])[H])C2NC([H])N(C([H])([H])C3([H])C([H])([H])C3([H])[H])C2N1[H]

[XYZ] 27 H13 C9 N5 N -4.228 -0.339 0.586 C -2.896 0.213 0.319 N -2.797 1.529 0.458 C -1.648 2.131 0.240 N -0.533 1.466 -0.131 C -0.586 0.131 -0.283 C -1.822 -0.559 -0.050 N -1.617 -1.885 -0.272 C -0.366 -2.004 -0.618 N 0.304 -0.792 -0.648 C 1.735 -0.612 -0.957 C 2.554 -0.626 0.319 C 3.862 0.108 0.337 C 2.701 0.641 1.111 H -4.226 -1.353 0.460 H -4.909 0.083 -0.049 H -4.510 -0.112 1.542 H -1.584 3.208 0.359 H 0.336 1.977 -0.278 H 0.120 -2.935 -0.870 H 2.021 -1.433 -1.620 H 1.841 0.334 -1.493 H 2.488 -1.559 0.870 H 4.163 0.637 -0.559 H 4.679 -0.347 0.881 H 2.713 0.564 2.191 H 2.207 1.533 0.736[\XYZ]

[V2000] ChemNLP 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -4.2278 -0.3393 0.5859 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.8960 0.2132 0.3195 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7972 1.5292 0.4583 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.6483 2.1309 0.2396 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5330 1.4662 -0.1313 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 0.1315 -0.2834 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8221 -0.5589 -0.0497 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6171 -1.8851 -0.2716 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.3658 -2.0040 -0.6182 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3037 -0.7922 -0.6481 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 -0.6123 -0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5541 -0.6255 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8616 0.1082 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7007 0.6410 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2257 -1.3534 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9088 0.0833 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5103 -0.1123 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5844 3.2077 0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3355 1.9774 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 -2.9348 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0211 -1.4329 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 0.3345 -1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 -1.5595 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1627 0.6370 -0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6789 -0.3473 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7131 0.5640 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 1.5334 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 1 0 10 11 1 0 11 12 1 0 11 21 1 0 11 22 1 0 12 13 1 0 12 14 1 0 12 23 1 0 13 14 1 0 13 24 1 0 13 25 1 0 14 26 1 0 14 27 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 27 29 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.227764 -0.339330 0.585927 0 VAL=4 M V30 2 C -2.895958 0.213245 0.319498 0 VAL=3 M V30 3 N -2.797173 1.529174 0.458275 0 VAL=2 M V30 4 C -1.648272 2.130920 0.239599 0 VAL=3 M V30 5 N -0.532982 1.466224 -0.131279 0 M V30 6 C -0.586315 0.131488 -0.283402 0 VAL=3 M V30 7 C -1.822125 -0.558852 -0.049736 0 VAL=3 M V30 8 N -1.617148 -1.885062 -0.271568 0 VAL=2 M V30 9 C -0.365844 -2.004039 -0.618166 0 VAL=3 M V30 10 N 0.303698 -0.792211 -0.648065 0 M V30 11 C 1.735214 -0.612258 -0.956628 0 M V30 12 C 2.554114 -0.625541 0.319370 0 M V30 13 C 3.861565 0.108178 0.336604 0 M V30 14 C 2.700743 0.641000 1.111132 0 M V30 15 H -4.225706 -1.353418 0.460318 0 M V30 16 H -4.908823 0.083268 -0.049253 0 M V30 17 H -4.510306 -0.112331 1.542139 0 M V30 18 H -1.584407 3.207692 0.359414 0 M V30 19 H 0.335512 1.977360 -0.277528 0 M V30 20 H 0.120220 -2.934786 -0.869971 0 M V30 21 H 2.021110 -1.432895 -1.619622 0 M V30 22 H 1.841090 0.334485 -1.492547 0 M V30 23 H 2.487781 -1.559490 0.869508 0 M V30 24 H 4.162658 0.637033 -0.559413 0 M V30 25 H 4.678896 -0.347310 0.881258 0 M V30 26 H 2.713115 0.564025 2.190977 0 M V30 27 H 2.207107 1.533432 0.735615 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 15 M V30 3 1 1 16 M V30 4 1 1 17 M V30 5 1 2 3 M V30 6 1 2 7 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 18 M V30 10 1 5 6 M V30 11 1 5 19 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 9 10 M V30 17 1 9 20 M V30 18 1 10 11 M V30 19 1 11 12 M V30 20 1 11 21 M V30 21 1 11 22 M V30 22 1 12 13 M V30 23 1 12 14 M V30 24 1 12 23 M V30 25 1 13 14 M V30 26 1 13 24 M V30 27 1 13 25 M V30 28 1 14 26 M V30 29 1 14 27 M V30 END BOND M V30 END CTAB M END [\V3000]

001aa50be4e69a4b48aa6add1158b280f4b0cbb1ce8627cfb71eb66d008f5e12

[H]C1NC(N([H])([H])[H])C2NC([H])N(C([H])([H])C3([H])C([H])([H])C3([H])[H])C2N1[H]

[XYZ] 27 H13 C9 N5 N -4.288 -0.133 0.473 C -2.915 0.223 0.312 N -2.667 1.495 0.519 C -1.430 1.966 0.453 N -0.381 1.292 0.187 C -0.589 -0.052 -0.099 C -1.886 -0.573 -0.177 N -1.738 -1.832 -0.702 C -0.462 -2.140 -0.795 N 0.309 -1.017 -0.389 C 1.746 -0.983 -0.659 C 2.438 -0.308 0.526 C 3.823 0.253 0.309 C 2.660 1.181 0.475 H -4.415 -0.750 1.262 H -4.727 -0.655 -0.317 H -4.834 0.695 0.401 H -1.276 3.010 0.648 H 0.573 1.620 0.154 H 0.050 -3.113 -1.050 H 2.214 -1.977 -0.790 H 2.005 -0.494 -1.572 H 2.241 -0.842 1.431 H 4.398 0.285 -0.615 H 4.501 0.190 1.169 H 2.547 1.703 1.407 H 2.317 1.672 -0.414[\XYZ]

[V2000] ChemNLP 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -4.2885 -0.1333 0.4726 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.9146 0.2226 0.3122 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6668 1.4945 0.5189 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.4298 1.9662 0.4531 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3810 1.2915 0.1871 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5894 -0.0524 -0.0988 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8860 -0.5733 -0.1767 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7375 -1.8316 -0.7017 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4616 -2.1401 -0.7951 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3093 -1.0169 -0.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 -0.9832 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4382 -0.3084 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8234 0.2528 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 1.1807 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 -0.7499 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7266 -0.6555 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8335 0.6951 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 3.0100 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 1.6200 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 -3.1125 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2141 -1.9772 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0046 -0.4941 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2405 -0.8416 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3979 0.2850 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 0.1902 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 1.7026 1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3172 1.6719 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 1 0 10 11 1 0 11 12 1 0 11 21 1 0 11 22 1 0 12 13 1 0 12 14 1 0 12 23 1 0 13 14 1 0 13 24 1 0 13 25 1 0 14 26 1 0 14 27 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 27 29 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.288465 -0.133317 0.472551 0 VAL=4 M V30 2 C -2.914620 0.222639 0.312243 0 VAL=3 M V30 3 N -2.666772 1.494510 0.518938 0 VAL=2 M V30 4 C -1.429760 1.966231 0.453107 0 VAL=3 M V30 5 N -0.380951 1.291528 0.187066 0 M V30 6 C -0.589429 -0.052383 -0.098768 0 VAL=3 M V30 7 C -1.886025 -0.573293 -0.176661 0 VAL=3 M V30 8 N -1.737506 -1.831622 -0.701659 0 VAL=2 M V30 9 C -0.461596 -2.140125 -0.795060 0 VAL=3 M V30 10 N 0.309280 -1.016880 -0.389030 0 M V30 11 C 1.746220 -0.983229 -0.659162 0 M V30 12 C 2.438192 -0.308362 0.526426 0 M V30 13 C 3.823441 0.252829 0.309414 0 M V30 14 C 2.660390 1.180743 0.474901 0 M V30 15 H -4.414956 -0.749907 1.261618 0 M V30 16 H -4.726624 -0.655454 -0.316662 0 M V30 17 H -4.833539 0.695127 0.400938 0 M V30 18 H -1.275545 3.009968 0.647528 0 M V30 19 H 0.572764 1.620004 0.154402 0 M V30 20 H 0.050476 -3.112520 -1.050339 0 M V30 21 H 2.214092 -1.977200 -0.789961 0 M V30 22 H 2.004575 -0.494118 -1.572046 0 M V30 23 H 2.240504 -0.841640 1.430916 0 M V30 24 H 4.397892 0.285005 -0.615067 0 M V30 25 H 4.501038 0.190181 1.168832 0 M V30 26 H 2.547474 1.702593 1.406614 0 M V30 27 H 2.317231 1.671934 -0.414240 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 15 M V30 3 1 1 16 M V30 4 1 1 17 M V30 5 1 2 3 M V30 6 1 2 7 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 18 M V30 10 1 5 6 M V30 11 1 5 19 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 9 10 M V30 17 1 9 20 M V30 18 1 10 11 M V30 19 1 11 12 M V30 20 1 11 21 M V30 21 1 11 22 M V30 22 1 12 13 M V30 23 1 12 14 M V30 24 1 12 23 M V30 25 1 13 14 M V30 26 1 13 24 M V30 27 1 13 25 M V30 28 1 14 26 M V30 29 1 14 27 M V30 END BOND M V30 END CTAB M END [\V3000]

3ce9c3fedd5999d26c5a87d8a1a68a2f3fd4142000286ad5108f1fd30571b3f6

[H]C1NC(N([H])([H])[H])C2NC([H])N(C([H])([H])C3([H])C([H])([H])C3([H])[H])C2N1[H]

[XYZ] 27 H13 C9 N5 N -4.221 -0.252 0.701 C -2.826 0.160 0.480 N -2.703 1.471 0.589 C -1.580 2.062 0.335 N -0.465 1.351 -0.141 C -0.593 0.054 -0.399 C -1.809 -0.597 -0.089 N -1.571 -1.935 -0.455 C -0.409 -2.007 -1.014 N 0.303 -0.857 -0.816 C 1.804 -0.831 -0.660 C 2.186 -0.267 0.692 C 3.726 -0.038 0.522 C 2.807 1.077 0.657 H -4.807 0.489 1.090 H -4.261 -0.985 1.370 H -4.687 -0.475 -0.188 H -1.498 3.129 0.458 H 0.384 1.779 -0.472 H 0.180 -2.825 -1.461 H 2.037 -1.869 -0.650 H 2.187 -0.277 -1.554 H 1.689 -0.609 1.558 H 4.094 -0.187 -0.491 H 4.321 -0.318 1.369 H 2.835 1.566 1.673 H 2.618 1.735 -0.173[\XYZ]

[V2000] ChemNLP 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -4.2211 -0.2524 0.7006 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.8265 0.1598 0.4802 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7034 1.4708 0.5888 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.5800 2.0618 0.3351 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4650 1.3514 -0.1409 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5934 0.0536 -0.3992 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8087 -0.5973 -0.0891 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5710 -1.9346 -0.4554 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4092 -2.0070 -1.0141 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3026 -0.8571 -0.8162 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 -0.8313 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 -0.2666 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7259 -0.0380 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 1.0766 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8072 0.4894 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2615 -0.9852 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 -0.4752 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4981 3.1291 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 1.7792 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 -2.8245 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 -1.8690 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1871 -0.2770 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 -0.6089 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 -0.1866 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3215 -0.3183 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8351 1.5662 1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6184 1.7354 -0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 1 0 10 11 1 0 11 12 1 0 11 21 1 0 11 22 1 0 12 13 1 0 12 14 1 0 12 23 1 0 13 14 1 0 13 24 1 0 13 25 1 0 14 26 1 0 14 27 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 27 29 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.221115 -0.252427 0.700579 0 VAL=4 M V30 2 C -2.826496 0.159815 0.480200 0 VAL=3 M V30 3 N -2.703407 1.470757 0.588752 0 VAL=2 M V30 4 C -1.579974 2.061788 0.335121 0 VAL=3 M V30 5 N -0.465003 1.351379 -0.140933 0 M V30 6 C -0.593376 0.053609 -0.399197 0 VAL=3 M V30 7 C -1.808734 -0.597311 -0.089142 0 VAL=3 M V30 8 N -1.570958 -1.934590 -0.455421 0 VAL=2 M V30 9 C -0.409198 -2.007036 -1.014130 0 VAL=3 M V30 10 N 0.302628 -0.857131 -0.816177 0 M V30 11 C 1.803575 -0.831263 -0.660072 0 M V30 12 C 2.186106 -0.266633 0.692202 0 M V30 13 C 3.725918 -0.038004 0.522101 0 M V30 14 C 2.807003 1.076571 0.657060 0 M V30 15 H -4.807230 0.489370 1.089742 0 M V30 16 H -4.261450 -0.985233 1.370179 0 M V30 17 H -4.687249 -0.475150 -0.188480 0 M V30 18 H -1.498127 3.129067 0.458473 0 M V30 19 H 0.383847 1.779229 -0.472311 0 M V30 20 H 0.180364 -2.824530 -1.460608 0 M V30 21 H 2.037090 -1.869027 -0.650395 0 M V30 22 H 2.187097 -0.276998 -1.554226 0 M V30 23 H 1.688545 -0.608868 1.557926 0 M V30 24 H 4.093740 -0.186562 -0.490539 0 M V30 25 H 4.321478 -0.318264 1.368639 0 M V30 26 H 2.835084 1.566169 1.672908 0 M V30 27 H 2.618396 1.735359 -0.173205 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 15 M V30 3 1 1 16 M V30 4 1 1 17 M V30 5 1 2 3 M V30 6 1 2 7 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 18 M V30 10 1 5 6 M V30 11 1 5 19 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 9 10 M V30 17 1 9 20 M V30 18 1 10 11 M V30 19 1 11 12 M V30 20 1 11 21 M V30 21 1 11 22 M V30 22 1 12 13 M V30 23 1 12 14 M V30 24 1 12 23 M V30 25 1 13 14 M V30 26 1 13 24 M V30 27 1 13 25 M V30 28 1 14 26 M V30 29 1 14 27 M V30 END BOND M V30 END CTAB M END [\V3000]

0da1360a919da215b86191a4c921479df21710e2b4e311230b31ac500ed8df1a

[H]C1NC(N([H])([H])[H])C2NC([H])N(C([H])([H])C3([H])C([H])([H])C3([H])[H])C2N1[H]

[XYZ] 27 H13 C9 N5 N -3.840 -0.478 1.270 C -2.737 0.205 0.581 N -2.926 1.514 0.358 C -2.052 2.185 -0.402 N -0.877 1.635 -0.812 C -0.641 0.334 -0.577 C -1.625 -0.455 0.086 N -1.321 -1.744 -0.100 C -0.154 -1.773 -0.624 N 0.386 -0.458 -0.938 C 1.786 -0.144 -1.021 C 2.511 -0.811 0.141 C 3.704 -0.248 0.815 C 2.428 -0.305 1.561 H -4.103 -1.182 0.573 H -4.727 0.147 1.293 H -3.712 -0.772 2.267 H -2.241 3.214 -0.701 H -0.226 2.083 -1.439 H 0.346 -2.569 -1.161 H 2.246 -0.541 -1.901 H 2.137 0.896 -1.070 H 2.405 -1.849 -0.009 H 4.116 0.717 0.518 H 4.534 -0.947 0.982 H 2.115 -0.916 2.441 H 2.096 0.681 1.661[\XYZ]

[V2000] ChemNLP 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -3.8400 -0.4782 1.2701 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.7367 0.2051 0.5810 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9264 1.5138 0.3584 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.0521 2.1848 -0.4018 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8769 1.6349 -0.8117 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 0.3344 -0.5771 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6248 -0.4546 0.0863 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3207 -1.7436 -0.0996 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.1537 -1.7725 -0.6237 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3857 -0.4577 -0.9381 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -0.1440 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 -0.8109 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -0.2484 0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4283 -0.3046 1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1034 -1.1818 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7270 0.1472 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7120 -0.7723 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 3.2145 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2257 2.0832 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3455 -2.5690 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 -0.5407 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 0.8963 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 -1.8489 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 0.7174 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5339 -0.9465 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 -0.9157 2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0959 0.6808 1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 1 0 10 11 1 0 11 12 1 0 11 21 1 0 11 22 1 0 12 13 1 0 12 14 1 0 12 23 1 0 13 14 1 0 13 24 1 0 13 25 1 0 14 26 1 0 14 27 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 27 29 0 0 0 M V30 BEGIN ATOM M V30 1 N -3.840049 -0.478177 1.270122 0 VAL=4 M V30 2 C -2.736690 0.205051 0.580957 0 VAL=3 M V30 3 N -2.926361 1.513824 0.358442 0 VAL=2 M V30 4 C -2.052121 2.184812 -0.401752 0 VAL=3 M V30 5 N -0.876908 1.634882 -0.811732 0 M V30 6 C -0.641446 0.334353 -0.577086 0 VAL=3 M V30 7 C -1.624764 -0.454629 0.086336 0 VAL=3 M V30 8 N -1.320659 -1.743551 -0.099619 0 VAL=2 M V30 9 C -0.153679 -1.772528 -0.623727 0 VAL=3 M V30 10 N 0.385703 -0.457726 -0.938134 0 M V30 11 C 1.786454 -0.143957 -1.020576 0 M V30 12 C 2.510787 -0.810944 0.141145 0 M V30 13 C 3.704222 -0.248387 0.814586 0 M V30 14 C 2.428289 -0.304585 1.560541 0 M V30 15 H -4.103362 -1.181815 0.573419 0 M V30 16 H -4.726991 0.147184 1.293058 0 M V30 17 H -3.712023 -0.772295 2.267010 0 M V30 18 H -2.241445 3.214487 -0.700618 0 M V30 19 H -0.225719 2.083235 -1.439313 0 M V30 20 H 0.345538 -2.568972 -1.160553 0 M V30 21 H 2.245557 -0.540711 -1.900814 0 M V30 22 H 2.137475 0.896256 -1.070099 0 M V30 23 H 2.404561 -1.848862 -0.009386 0 M V30 24 H 4.115636 0.717376 0.517600 0 M V30 25 H 4.533934 -0.946546 0.982288 0 M V30 26 H 2.114832 -0.915740 2.440645 0 M V30 27 H 2.095934 0.680787 1.660545 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 15 M V30 3 1 1 16 M V30 4 1 1 17 M V30 5 1 2 3 M V30 6 1 2 7 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 18 M V30 10 1 5 6 M V30 11 1 5 19 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 9 10 M V30 17 1 9 20 M V30 18 1 10 11 M V30 19 1 11 12 M V30 20 1 11 21 M V30 21 1 11 22 M V30 22 1 12 13 M V30 23 1 12 14 M V30 24 1 12 23 M V30 25 1 13 14 M V30 26 1 13 24 M V30 27 1 13 25 M V30 28 1 14 26 M V30 29 1 14 27 M V30 END BOND M V30 END CTAB M END [\V3000]

f7afeea9fc58e0b9d2e7a5a2a0af5c6239b50fe8d8c22455be136f615ddbc08d

[H].[H].[H].[H]C1NC(N)C2NC([H])N(C([H])([H])C3([H])C([H])([H])C3([H])[H])C2N1[H]

[XYZ] 27 H13 C9 N5 N -4.432 -0.150 0.246 C -2.928 0.171 0.299 N -2.733 1.494 0.539 C -1.540 2.043 0.435 N -0.418 1.337 0.090 C -0.615 0.058 -0.156 C -1.886 -0.670 -0.002 N -1.688 -1.975 -0.371 C -0.344 -2.027 -0.490 N 0.326 -0.836 -0.504 C 1.689 -0.686 -0.913 C 2.566 -0.446 0.293 C 3.920 0.128 0.183 C 2.753 0.914 0.827 H -4.783 -1.061 -0.701 H -4.946 1.021 -0.093 H -4.684 -0.683 1.425 H -1.314 3.054 0.690 H 0.501 1.769 0.184 H 0.193 -3.020 -0.602 H 1.986 -1.685 -1.329 H 1.865 0.150 -1.553 H 2.571 -1.314 1.008 H 4.203 0.486 -0.789 H 4.697 -0.218 0.890 H 2.726 1.054 1.947 H 2.383 1.821 0.303[\XYZ]

[V2000] ChemNLP 3D 27 26 0 0 0 0 0 0 0 0999 V2000 -4.4321 -0.1497 0.2461 N 0 0 0 0 0 1 0 0 0 0 0 0 -2.9284 0.1711 0.2990 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7332 1.4936 0.5389 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.5403 2.0433 0.4345 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4181 1.3369 0.0902 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 0.0582 -0.1557 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8861 -0.6696 -0.0020 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6879 -1.9753 -0.3714 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.3443 -2.0267 -0.4897 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3264 -0.8361 -0.5038 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 -0.6859 -0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 -0.4464 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 0.1284 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7526 0.9143 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7833 -1.0612 -0.7011 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.9461 1.0214 -0.0929 H 0 0 0 0 0 15 0 0 0 0 0 0 -4.6838 -0.6834 1.4247 H 0 0 0 0 0 15 0 0 0 0 0 0 -1.3142 3.0542 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 1.7689 0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -3.0200 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 -1.6851 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 0.1499 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 -1.3141 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2033 0.4862 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6975 -0.2184 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7263 1.0538 1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 1.8210 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 1 0 10 11 1 0 11 12 1 0 11 21 1 0 11 22 1 0 12 13 1 0 12 14 1 0 12 23 1 0 13 14 1 0 13 24 1 0 13 25 1 0 14 26 1 0 14 27 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 27 26 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.432144 -0.149726 0.246062 0 VAL=1 M V30 2 C -2.928411 0.171105 0.298992 0 VAL=3 M V30 3 N -2.733247 1.493584 0.538891 0 VAL=2 M V30 4 C -1.540312 2.043259 0.434532 0 VAL=3 M V30 5 N -0.418097 1.336906 0.090193 0 M V30 6 C -0.614554 0.058234 -0.155671 0 VAL=3 M V30 7 C -1.886131 -0.669645 -0.001982 0 VAL=3 M V30 8 N -1.687854 -1.975327 -0.371446 0 VAL=2 M V30 9 C -0.344331 -2.026744 -0.489723 0 VAL=3 M V30 10 N 0.326425 -0.836099 -0.503790 0 M V30 11 C 1.688981 -0.685862 -0.913090 0 M V30 12 C 2.565760 -0.446378 0.293303 0 M V30 13 C 3.920302 0.128407 0.183493 0 M V30 14 C 2.752582 0.914284 0.827059 0 M V30 15 H -4.783309 -1.061220 -0.701079 0 VAL=-1 M V30 16 H -4.946140 1.021392 -0.092897 0 VAL=-1 M V30 17 H -4.683753 -0.683440 1.424707 0 VAL=-1 M V30 18 H -1.314220 3.054239 0.690097 0 M V30 19 H 0.501058 1.768931 0.184162 0 M V30 20 H 0.192727 -3.020016 -0.601795 0 M V30 21 H 1.985603 -1.685108 -1.328875 0 M V30 22 H 1.864813 0.149850 -1.553450 0 M V30 23 H 2.570766 -1.314105 1.007676 0 M V30 24 H 4.203337 0.486182 -0.789127 0 M V30 25 H 4.697450 -0.218354 0.890494 0 M V30 26 H 2.726275 1.053822 1.947153 0 M V30 27 H 2.383304 1.820990 0.303004 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 7 M V30 4 1 3 4 M V30 5 1 4 5 M V30 6 1 4 18 M V30 7 1 5 6 M V30 8 1 5 19 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 9 10 M V30 14 1 9 20 M V30 15 1 10 11 M V30 16 1 11 12 M V30 17 1 11 21 M V30 18 1 11 22 M V30 19 1 12 13 M V30 20 1 12 14 M V30 21 1 12 23 M V30 22 1 13 14 M V30 23 1 13 24 M V30 24 1 13 25 M V30 25 1 14 26 M V30 26 1 14 27 M V30 END BOND M V30 END CTAB M END [\V3000]

46112a3a1ad01867e2bfddf33cc37a285aa550cc612defb6047fca57ca8535e4

[H]C1NC(N([H])([H])[H])C2NC([H])N(C([H])([H])C3([H])C([H])([H])C3([H])[H])C2N1[H]

[XYZ] 27 H13 C9 N5 N -4.261 -0.343 0.691 C -2.933 0.203 0.293 N -2.825 1.510 0.417 C -1.737 2.138 0.127 N -0.611 1.535 -0.299 C -0.622 0.192 -0.383 C -1.822 -0.559 -0.049 N -1.566 -1.849 -0.174 C -0.273 -1.957 -0.487 N 0.337 -0.735 -0.600 C 1.736 -0.437 -1.016 C 2.671 -0.756 0.184 C 3.893 0.122 0.351 C 2.695 0.309 1.306 H -4.138 -1.426 1.082 H -4.878 -0.329 -0.300 H -4.656 0.369 1.516 H -1.668 3.196 0.324 H 0.224 2.105 -0.463 H 0.237 -2.862 -0.744 H 2.021 -1.015 -1.930 H 1.778 0.659 -1.300 H 2.653 -1.814 0.525 H 4.040 0.969 -0.383 H 4.795 -0.338 0.748 H 2.710 -0.026 2.387 H 2.085 1.222 1.212[\XYZ]

[V2000] ChemNLP 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -4.2614 -0.3432 0.6912 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.9330 0.2026 0.2935 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8246 1.5100 0.4170 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.7373 2.1384 0.1273 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6113 1.5345 -0.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6216 0.1922 -0.3830 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8216 -0.5595 -0.0489 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5662 -1.8494 -0.1741 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.2729 -1.9568 -0.4868 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3368 -0.7353 -0.5997 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -0.4368 -1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6714 -0.7565 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 0.1216 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6954 0.3087 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1382 -1.4261 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8780 -0.3292 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6562 0.3687 1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6681 3.1959 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 2.1052 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 -2.8616 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0214 -1.0148 -1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 0.6592 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 -1.8141 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0404 0.9686 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7946 -0.3382 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7098 -0.0261 2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0848 1.2216 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 3 1 0 2 7 1 0 3 4 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 10 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 20 1 0 10 11 1 0 11 12 1 0 11 21 1 0 11 22 1 0 12 13 1 0 12 14 1 0 12 23 1 0 13 14 1 0 13 24 1 0 13 25 1 0 14 26 1 0 14 27 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 27 29 0 0 0 M V30 BEGIN ATOM M V30 1 N -4.261355 -0.343191 0.691208 0 VAL=4 M V30 2 C -2.933028 0.202608 0.293487 0 VAL=3 M V30 3 N -2.824607 1.510047 0.416992 0 VAL=2 M V30 4 C -1.737333 2.138383 0.127310 0 VAL=3 M V30 5 N -0.611306 1.534545 -0.298977 0 M V30 6 C -0.621555 0.192201 -0.382962 0 VAL=3 M V30 7 C -1.821650 -0.559475 -0.048851 0 VAL=3 M V30 8 N -1.566208 -1.849427 -0.174113 0 VAL=2 M V30 9 C -0.272884 -1.956784 -0.486797 0 VAL=3 M V30 10 N 0.336753 -0.735272 -0.599725 0 M V30 11 C 1.736255 -0.436758 -1.015855 0 M V30 12 C 2.671394 -0.756499 0.183550 0 M V30 13 C 3.892520 0.121568 0.350755 0 M V30 14 C 2.695372 0.308673 1.306411 0 M V30 15 H -4.138177 -1.426105 1.081894 0 M V30 16 H -4.878020 -0.329175 -0.300254 0 M V30 17 H -4.656186 0.368714 1.516456 0 M V30 18 H -1.668083 3.195863 0.323873 0 M V30 19 H 0.223692 2.105171 -0.463000 0 M V30 20 H 0.236526 -2.861639 -0.744382 0 M V30 21 H 2.021382 -1.014787 -1.930481 0 M V30 22 H 1.778383 0.659180 -1.300498 0 M V30 23 H 2.653121 -1.814068 0.525002 0 M V30 24 H 4.040377 0.968565 -0.382566 0 M V30 25 H 4.794627 -0.338158 0.748137 0 M V30 26 H 2.709754 -0.026069 2.387092 0 M V30 27 H 2.084814 1.221566 1.211689 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 15 M V30 3 1 1 16 M V30 4 1 1 17 M V30 5 1 2 3 M V30 6 1 2 7 M V30 7 1 3 4 M V30 8 1 4 5 M V30 9 1 4 18 M V30 10 1 5 6 M V30 11 1 5 19 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 9 10 M V30 17 1 9 20 M V30 18 1 10 11 M V30 19 1 11 12 M V30 20 1 11 21 M V30 21 1 11 22 M V30 22 1 12 13 M V30 23 1 12 14 M V30 24 1 12 23 M V30 25 1 13 14 M V30 26 1 13 24 M V30 27 1 13 25 M V30 28 1 14 26 M V30 29 1 14 27 M V30 END BOND M V30 END CTAB M END [\V3000]