Datasets:

kjappelbaum

/

chemnlp-orbnet-denali

like 0

9be772f0da12c25e7b45681063307481b2ae03a2e2720b639c4dc6ab8fa3e4ac

[H]OC1C([H])C([H])C([H])C(C2NC(C(O)O)(C([H])([H])[H])C([H])([H])S2)C1O[H].[Li]

[XYZ] 28 Li1 H10 C11 S1 N1 O4 C 2.445 1.410 -1.184 C 2.784 0.244 -0.258 C 3.512 -0.961 -1.149 O 4.121 -0.536 -2.122 O 3.304 -2.082 -0.703 C 1.570 -0.302 0.501 S 1.638 0.407 2.162 C 3.358 0.723 1.915 C 4.156 1.266 3.035 C 4.901 0.485 3.918 C 5.635 1.093 4.927 C 5.657 2.477 5.065 C 4.927 3.263 4.184 O 4.889 4.626 4.197 C 4.166 2.648 3.187 O 3.401 3.429 2.334 N 3.754 0.722 0.712 Li 2.515 2.440 1.058 H 1.712 1.115 -1.934 H 3.349 1.745 -1.697 H 2.022 2.270 -0.605 H 1.653 -1.392 0.591 H 0.622 -0.056 0.019 H 4.904 -0.593 3.808 H 6.206 0.482 5.616 H 6.239 2.942 5.852 H 5.523 5.035 4.807 H 3.513 4.363 2.598[\XYZ]

[V2000] ChemNLP 3D 28 28 0 0 0 0 0 0 0 0999 V2000 2.4450 1.4103 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 0.2441 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -0.9612 -1.1492 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1209 -0.5365 -2.1216 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3045 -2.0821 -0.7031 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5701 -0.3018 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 0.4075 2.1624 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3581 0.7227 1.9152 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1564 1.2660 3.0350 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9012 0.4854 3.9179 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6349 1.0926 4.9267 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6571 2.4773 5.0652 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9265 3.2629 4.1843 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8892 4.6256 4.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1658 2.6480 3.1875 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4014 3.4290 2.3339 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7539 0.7224 0.7120 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5154 2.4397 1.0582 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.7121 1.1146 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3488 1.7447 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0216 2.2696 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6527 -1.3917 0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 -0.0565 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9041 -0.5934 3.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2059 0.4823 5.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2392 2.9420 5.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5233 5.0350 4.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 4.3626 2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 6 1 0 2 17 1 0 3 4 1 0 3 5 1 0 6 7 1 0 6 22 1 0 6 23 1 0 7 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 24 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 15 1 0 14 27 1 0 15 16 1 0 16 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 28 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.444978 1.410278 -1.184130 0 M V30 2 C 2.783851 0.244134 -0.258160 0 M V30 3 C 3.511573 -0.961203 -1.149234 0 VAL=3 M V30 4 O 4.120920 -0.536498 -2.121565 0 VAL=1 M V30 5 O 3.304485 -2.082057 -0.703149 0 VAL=1 M V30 6 C 1.570142 -0.301820 0.501165 0 M V30 7 S 1.638112 0.407496 2.162383 0 M V30 8 C 3.358114 0.722675 1.915247 0 VAL=3 M V30 9 C 4.156425 1.266039 3.034988 0 VAL=3 M V30 10 C 4.901174 0.485366 3.917908 0 VAL=3 M V30 11 C 5.634945 1.092553 4.926672 0 VAL=3 M V30 12 C 5.657113 2.477341 5.065154 0 VAL=3 M V30 13 C 4.926544 3.262877 4.184342 0 VAL=3 M V30 14 O 4.889171 4.625577 4.197305 0 M V30 15 C 4.165786 2.648009 3.187483 0 VAL=3 M V30 16 O 3.401436 3.429034 2.333862 0 M V30 17 N 3.753914 0.722429 0.711987 0 VAL=2 M V30 18 Li 2.515397 2.439660 1.058236 0 VAL=-1 M V30 19 H 1.712119 1.114600 -1.933727 0 M V30 20 H 3.348760 1.744739 -1.697253 0 M V30 21 H 2.021622 2.269636 -0.604887 0 M V30 22 H 1.652747 -1.391708 0.590532 0 M V30 23 H 0.622012 -0.056460 0.019325 0 M V30 24 H 4.904112 -0.593375 3.808413 0 M V30 25 H 6.205949 0.482309 5.615813 0 M V30 26 H 6.239202 2.941988 5.851806 0 M V30 27 H 5.523272 5.034956 4.806616 0 M V30 28 H 3.512518 4.362644 2.598463 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 1 21 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 17 M V30 8 1 3 4 M V30 9 1 3 5 M V30 10 1 6 7 M V30 11 1 6 22 M V30 12 1 6 23 M V30 13 1 7 8 M V30 14 1 8 9 M V30 15 1 8 17 M V30 16 1 9 10 M V30 17 1 9 15 M V30 18 1 10 11 M V30 19 1 10 24 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 12 13 M V30 23 1 12 26 M V30 24 1 13 14 M V30 25 1 13 15 M V30 26 1 14 27 M V30 27 1 15 16 M V30 28 1 16 28 M V30 END BOND M V30 END CTAB M END [\V3000]

9ce38eeb52e2a6bfac074d0090b3803f4971d9fc0eb9714389693523eb15d6f3

[H]OC1C([H])C([H])C([H])C(C2NC(C(O)O)(C([H])([H])[H])C([H])([H])S2)C1O[H].[Li]

[XYZ] 28 Li1 H10 C11 S1 N1 O4 C 2.721 1.341 -1.287 C 2.848 0.190 -0.293 C 3.440 -1.153 -1.082 O 4.224 -0.878 -1.980 O 2.986 -2.206 -0.655 C 1.540 -0.134 0.440 S 1.609 0.710 2.037 C 3.373 0.831 1.841 C 4.195 1.353 2.947 C 5.165 0.576 3.578 C 5.938 1.125 4.588 C 5.762 2.448 4.984 C 4.806 3.235 4.355 O 4.566 4.548 4.639 C 4.036 2.682 3.327 O 3.135 3.465 2.622 N 3.829 0.605 0.685 Li 2.560 2.615 1.035 H 1.930 1.159 -2.013 H 3.667 1.460 -1.819 H 2.497 2.297 -0.740 H 1.485 -1.212 0.630 H 0.654 0.170 -0.120 H 5.311 -0.451 3.267 H 6.697 0.521 5.076 H 6.374 2.859 5.775 H 5.070 4.888 5.396 H 3.054 4.337 3.055[\XYZ]

[V2000] ChemNLP 3D 28 28 0 0 0 0 0 0 0 0999 V2000 2.7213 1.3410 -1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 0.1901 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 -1.1528 -1.0821 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2242 -0.8781 -1.9796 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9861 -2.2059 -0.6553 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5397 -0.1344 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 0.7103 2.0371 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 0.8307 1.8412 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1950 1.3530 2.9466 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1654 0.5761 3.5782 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9384 1.1250 4.5876 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7617 2.4475 4.9836 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8064 3.2350 4.3550 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5662 4.5476 4.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0362 2.6816 3.3271 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1345 3.4652 2.6218 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 0.6048 0.6846 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5600 2.6151 1.0346 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.9300 1.1593 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6674 1.4597 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 2.2971 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4846 -1.2119 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 0.1702 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3110 -0.4511 3.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6966 0.5209 5.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3743 2.8594 5.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0696 4.8884 5.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 4.3375 3.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 6 1 0 2 17 1 0 3 4 1 0 3 5 1 0 6 7 1 0 6 22 1 0 6 23 1 0 7 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 24 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 15 1 0 14 27 1 0 15 16 1 0 16 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 28 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.721270 1.341040 -1.286677 0 M V30 2 C 2.847760 0.190068 -0.292861 0 M V30 3 C 3.439849 -1.152776 -1.082072 0 VAL=3 M V30 4 O 4.224175 -0.878143 -1.979553 0 VAL=1 M V30 5 O 2.986149 -2.205863 -0.655305 0 VAL=1 M V30 6 C 1.539735 -0.134360 0.440324 0 M V30 7 S 1.609044 0.710309 2.037137 0 M V30 8 C 3.373094 0.830720 1.841218 0 VAL=3 M V30 9 C 4.195039 1.352957 2.946551 0 VAL=3 M V30 10 C 5.165386 0.576103 3.578165 0 VAL=3 M V30 11 C 5.938410 1.124984 4.587609 0 VAL=3 M V30 12 C 5.761744 2.447547 4.983649 0 VAL=3 M V30 13 C 4.806429 3.235008 4.355029 0 VAL=3 M V30 14 O 4.566235 4.547649 4.639098 0 M V30 15 C 4.036167 2.681581 3.327144 0 VAL=3 M V30 16 O 3.134545 3.465201 2.621811 0 M V30 17 N 3.829035 0.604780 0.684639 0 VAL=2 M V30 18 Li 2.560015 2.615083 1.034589 0 VAL=-1 M V30 19 H 1.929961 1.159276 -2.013109 0 M V30 20 H 3.667354 1.459696 -1.819273 0 M V30 21 H 2.497099 2.297107 -0.739791 0 M V30 22 H 1.484614 -1.211890 0.629662 0 M V30 23 H 0.653646 0.170168 -0.119957 0 M V30 24 H 5.311047 -0.451083 3.266811 0 M V30 25 H 6.696647 0.520863 5.075591 0 M V30 26 H 6.374257 2.859406 5.774658 0 M V30 27 H 5.069573 4.888404 5.395691 0 M V30 28 H 3.054117 4.337491 3.055106 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 1 21 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 17 M V30 8 1 3 4 M V30 9 1 3 5 M V30 10 1 6 7 M V30 11 1 6 22 M V30 12 1 6 23 M V30 13 1 7 8 M V30 14 1 8 9 M V30 15 1 8 17 M V30 16 1 9 10 M V30 17 1 9 15 M V30 18 1 10 11 M V30 19 1 10 24 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 12 13 M V30 23 1 12 26 M V30 24 1 13 14 M V30 25 1 13 15 M V30 26 1 14 27 M V30 27 1 15 16 M V30 28 1 16 28 M V30 END BOND M V30 END CTAB M END [\V3000]

2aa4052a5191925cb785a335e6a7afa75798634abc04c2d53a2a70fc31a46273

[H]OC1C([H])C([H])C([H])C(C2NC(C(O)O)(C([H])([H])[H])C([H])([H])S2)C1O[H].[Li]

[XYZ] 28 Li1 H10 C11 S1 N1 O4 C 3.294 0.931 -1.629 C 3.035 0.164 -0.337 C 3.234 -1.461 -0.704 O 4.340 -1.909 -0.475 O 2.200 -1.920 -1.178 C 1.597 0.394 0.176 S 1.720 1.429 1.663 C 3.499 1.221 1.656 C 4.332 1.681 2.756 C 5.669 1.250 2.799 C 6.513 1.656 3.811 C 6.054 2.511 4.813 C 4.740 2.943 4.789 O 4.194 3.784 5.720 C 3.870 2.529 3.766 O 2.588 2.978 3.764 N 3.961 0.624 0.642 Li 1.893 2.548 -0.251 H 2.653 0.564 -2.433 H 4.335 0.835 -1.939 H 3.082 2.027 -1.470 H 1.103 -0.549 0.419 H 0.985 0.924 -0.590 H 6.021 0.588 2.017 H 7.541 1.314 3.831 H 6.727 2.839 5.595 H 4.797 4.002 6.446 H 2.420 3.466 4.592[\XYZ]

[V2000] ChemNLP 3D 28 28 0 0 0 0 0 0 0 0999 V2000 3.2938 0.9310 -1.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 0.1638 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 -1.4612 -0.7037 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3401 -1.9088 -0.4746 O 0 0 0 0 0 1 0 0 0 0 0 0 2.2000 -1.9204 -1.1782 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5967 0.3942 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 1.4287 1.6630 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4994 1.2212 1.6563 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3317 1.6807 2.7563 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6695 1.2502 2.7991 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5134 1.6559 3.8107 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0545 2.5113 4.8128 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7399 2.9425 4.7889 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1939 3.7836 5.7195 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8699 2.5289 3.7662 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5880 2.9784 3.7639 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 0.6238 0.6418 N 0 0 0 0 0 2 0 0 0 0 0 0 1.8933 2.5481 -0.2510 Li 0 0 0 0 0 15 0 0 0 0 0 0 2.6527 0.5636 -2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 0.8351 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0824 2.0270 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1028 -0.5490 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9852 0.9240 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0214 0.5880 2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5411 1.3140 3.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7267 2.8385 5.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7970 4.0019 6.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4203 3.4656 4.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 6 1 0 2 17 1 0 3 4 1 0 3 5 1 0 6 7 1 0 6 22 1 0 6 23 1 0 7 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 24 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 15 1 0 14 27 1 0 15 16 1 0 16 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 28 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.293761 0.931002 -1.629492 0 M V30 2 C 3.034543 0.163752 -0.337329 0 M V30 3 C 3.234042 -1.461231 -0.703745 0 VAL=3 M V30 4 O 4.340103 -1.908771 -0.474556 0 VAL=1 M V30 5 O 2.200041 -1.920431 -1.178235 0 VAL=1 M V30 6 C 1.596660 0.394192 0.176128 0 M V30 7 S 1.720170 1.428695 1.662965 0 M V30 8 C 3.499433 1.221191 1.656340 0 VAL=3 M V30 9 C 4.331668 1.680742 2.756270 0 VAL=3 M V30 10 C 5.669479 1.250248 2.799137 0 VAL=3 M V30 11 C 6.513390 1.655882 3.810738 0 VAL=3 M V30 12 C 6.054493 2.511299 4.812789 0 VAL=3 M V30 13 C 4.739855 2.942531 4.788933 0 VAL=3 M V30 14 O 4.193855 3.783581 5.719538 0 M V30 15 C 3.869941 2.528897 3.766241 0 VAL=3 M V30 16 O 2.587990 2.978440 3.763888 0 M V30 17 N 3.961329 0.623787 0.641841 0 VAL=2 M V30 18 Li 1.893327 2.548084 -0.250955 0 VAL=-1 M V30 19 H 2.652697 0.563637 -2.432888 0 M V30 20 H 4.335160 0.835123 -1.939367 0 M V30 21 H 3.082425 2.027004 -1.470397 0 M V30 22 H 1.102806 -0.548951 0.418600 0 M V30 23 H 0.985250 0.923991 -0.589516 0 M V30 24 H 6.021442 0.587984 2.016714 0 M V30 25 H 7.541067 1.313981 3.830929 0 M V30 26 H 6.726690 2.838527 5.595191 0 M V30 27 H 4.797032 4.001948 6.446279 0 M V30 28 H 2.420350 3.465561 4.591956 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 1 21 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 17 M V30 8 1 3 4 M V30 9 1 3 5 M V30 10 1 6 7 M V30 11 1 6 22 M V30 12 1 6 23 M V30 13 1 7 8 M V30 14 1 8 9 M V30 15 1 8 17 M V30 16 1 9 10 M V30 17 1 9 15 M V30 18 1 10 11 M V30 19 1 10 24 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 12 13 M V30 23 1 12 26 M V30 24 1 13 14 M V30 25 1 13 15 M V30 26 1 14 27 M V30 27 1 15 16 M V30 28 1 16 28 M V30 END BOND M V30 END CTAB M END [\V3000]

1203d0c3c309df8f79463fa4c21e68b198b3eaa154c08203079232356053188e

[H]OC1C([H])C([H])C([H])C(C2NC(C(O)O)(C([H])([H])[H])C([H])([H])S2)C1O[H].[Li]

[XYZ] 28 Li1 H10 C11 S1 N1 O4 C 3.324 1.109 -1.392 C 3.015 0.200 -0.205 C 3.337 -1.360 -0.716 O 2.472 -1.708 -1.517 O 4.328 -1.881 -0.250 C 1.524 0.261 0.189 S 1.404 1.346 1.637 C 3.200 1.237 1.837 C 3.782 1.806 3.042 C 2.980 2.027 4.173 C 3.510 2.562 5.331 C 4.863 2.889 5.393 C 5.669 2.676 4.289 O 7.004 2.965 4.276 C 5.141 2.146 3.099 O 5.924 1.990 2.010 N 3.799 0.661 0.894 Li 1.457 2.426 -0.309 H 2.850 0.729 -2.300 H 4.399 1.176 -1.555 H 2.946 2.152 -1.196 H 1.125 -0.724 0.441 H 0.918 0.679 -0.647 H 1.931 1.752 4.135 H 2.879 2.721 6.197 H 5.291 3.305 6.298 H 7.338 3.267 5.134 H 6.856 2.219 2.189[\XYZ]

[V2000] ChemNLP 3D 28 28 0 0 0 0 0 0 0 0999 V2000 3.3239 1.1088 -1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 0.2002 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3365 -1.3601 -0.7163 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4721 -1.7082 -1.5171 O 0 0 0 0 0 1 0 0 0 0 0 0 4.3285 -1.8809 -0.2504 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5236 0.2608 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 1.3464 1.6372 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1996 1.2372 1.8367 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7818 1.8057 3.0422 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9803 2.0272 4.1735 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5100 2.5623 5.3305 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8633 2.8892 5.3934 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6694 2.6757 4.2890 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0037 2.9647 4.2763 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1413 2.1458 3.0986 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9241 1.9898 2.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7990 0.6609 0.8942 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4572 2.4263 -0.3091 Li 0 0 0 0 0 15 0 0 0 0 0 0 2.8504 0.7294 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3988 1.1758 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9462 2.1522 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1247 -0.7238 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9176 0.6793 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 1.7520 4.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8791 2.7211 6.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2910 3.3052 6.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3380 3.2667 5.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8556 2.2188 2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 6 1 0 2 17 1 0 3 4 1 0 3 5 1 0 6 7 1 0 6 22 1 0 6 23 1 0 7 8 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 24 1 0 11 12 1 0 11 25 1 0 12 13 1 0 12 26 1 0 13 14 1 0 13 15 1 0 14 27 1 0 15 16 1 0 16 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 28 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.323909 1.108848 -1.391663 0 M V30 2 C 3.015444 0.200188 -0.205124 0 M V30 3 C 3.336528 -1.360061 -0.716290 0 VAL=3 M V30 4 O 2.472100 -1.708217 -1.517073 0 VAL=1 M V30 5 O 4.328465 -1.880867 -0.250352 0 VAL=1 M V30 6 C 1.523563 0.260804 0.188732 0 M V30 7 S 1.404236 1.346401 1.637241 0 M V30 8 C 3.199572 1.237157 1.836728 0 VAL=3 M V30 9 C 3.781840 1.805725 3.042206 0 VAL=3 M V30 10 C 2.980346 2.027202 4.173479 0 VAL=3 M V30 11 C 3.510046 2.562334 5.330501 0 VAL=3 M V30 12 C 4.863348 2.889187 5.393433 0 VAL=3 M V30 13 C 5.669413 2.675661 4.288958 0 VAL=3 M V30 14 O 7.003692 2.964684 4.276275 0 M V30 15 C 5.141319 2.145845 3.098605 0 VAL=3 M V30 16 O 5.924097 1.989783 2.009693 0 M V30 17 N 3.798952 0.660925 0.894242 0 VAL=2 M V30 18 Li 1.457210 2.426292 -0.309097 0 VAL=-1 M V30 19 H 2.850406 0.729422 -2.300287 0 M V30 20 H 4.398848 1.175817 -1.554731 0 M V30 21 H 2.946208 2.152229 -1.195581 0 M V30 22 H 1.124668 -0.723792 0.440553 0 M V30 23 H 0.917618 0.679312 -0.647436 0 M V30 24 H 1.931158 1.751954 4.135079 0 M V30 25 H 2.879120 2.721071 6.196676 0 M V30 26 H 5.290986 3.305244 6.298353 0 M V30 27 H 7.337985 3.266746 5.134452 0 M V30 28 H 6.855643 2.218787 2.189221 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 1 21 M V30 5 1 2 3 M V30 6 1 2 6 M V30 7 1 2 17 M V30 8 1 3 4 M V30 9 1 3 5 M V30 10 1 6 7 M V30 11 1 6 22 M V30 12 1 6 23 M V30 13 1 7 8 M V30 14 1 8 9 M V30 15 1 8 17 M V30 16 1 9 10 M V30 17 1 9 15 M V30 18 1 10 11 M V30 19 1 10 24 M V30 20 1 11 12 M V30 21 1 11 25 M V30 22 1 12 13 M V30 23 1 12 26 M V30 24 1 13 14 M V30 25 1 13 15 M V30 26 1 14 27 M V30 27 1 15 16 M V30 28 1 16 28 M V30 END BOND M V30 END CTAB M END [\V3000]

d7110f617b455a351363a5346210b92b477a94ccbb28668e4680312e116754d4

[H]C1C(N([H])C(O)C2NNNN2)C(Cl)C(N([H])C(O)C2NNNN2)C([H])C1C(F)(F)F.[Li].[Li]

[XYZ] 33 Li2 H4 C11 N10 Cl1 O2 F3 O 3.457 -0.156 0.348 C 3.329 0.968 0.846 N 3.517 2.082 0.089 C 2.715 3.226 0.333 C 3.289 4.489 0.433 C 2.475 5.578 0.737 C 3.055 6.964 0.810 F 4.230 7.052 0.181 F 2.235 7.863 0.249 F 3.256 7.351 2.076 C 1.133 5.398 1.045 C 0.572 4.123 0.993 N -0.701 3.882 1.510 C -0.828 4.255 2.884 O -0.573 5.367 3.273 C -1.195 3.107 3.702 N -1.243 3.076 5.034 N -1.529 1.830 5.338 N -1.626 1.114 4.225 N -1.397 1.888 3.190 C 1.343 3.052 0.527 Cl 0.583 1.519 0.248 C 2.831 1.110 2.215 N 2.098 0.100 2.707 N 1.586 0.563 3.824 N 1.990 1.803 4.001 N 2.759 2.171 3.006 Li 0.206 1.578 4.644 Li 1.807 -0.605 0.970 H 3.852 1.912 -0.854 H 4.357 4.610 0.284 H 0.524 6.237 1.353 H -1.018 2.921 1.360[\XYZ]

[V2000] ChemNLP 3D 33 33 0 0 0 0 0 0 0 0999 V2000 3.4565 -0.1563 0.3482 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3294 0.9677 0.8463 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5168 2.0817 0.0893 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7151 3.2263 0.3325 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2886 4.4887 0.4333 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4747 5.5776 0.7370 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0546 6.9640 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2299 7.0520 0.1815 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 7.8625 0.2485 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 7.3508 2.0763 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 5.3983 1.0450 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5721 4.1229 0.9928 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7014 3.8817 1.5097 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 4.2548 2.8839 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5733 5.3673 3.2726 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.1950 3.1070 3.7020 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2428 3.0762 5.0345 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.5294 1.8297 5.3376 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.6262 1.1144 4.2253 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.3975 1.8881 3.1901 N 0 0 0 0 0 2 0 0 0 0 0 0 1.3429 3.0518 0.5266 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5829 1.5187 0.2478 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 1.1102 2.2152 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0976 0.0998 2.7071 N 0 0 0 0 0 2 0 0 0 0 0 0 1.5862 0.5626 3.8239 N 0 0 0 0 0 2 0 0 0 0 0 0 1.9900 1.8026 4.0008 N 0 0 0 0 0 2 0 0 0 0 0 0 2.7592 2.1708 3.0058 N 0 0 0 0 0 2 0 0 0 0 0 0 0.2064 1.5779 4.6442 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.8071 -0.6047 0.9704 Li 0 0 0 0 0 15 0 0 0 0 0 0 3.8519 1.9119 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3571 4.6097 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5242 6.2375 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0177 2.9212 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 30 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 11 1 0 7 8 1 0 7 9 1 0 7 10 1 0 11 12 1 0 11 32 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 33 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 23 24 1 0 23 27 1 0 24 25 1 0 25 26 1 0 26 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 33 33 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.456519 -0.156301 0.348212 0 VAL=1 M V30 2 C 3.329396 0.967672 0.846326 0 VAL=3 M V30 3 N 3.516839 2.081705 0.089305 0 M V30 4 C 2.715081 3.226308 0.332508 0 VAL=3 M V30 5 C 3.288636 4.488661 0.433335 0 VAL=3 M V30 6 C 2.474719 5.577563 0.737043 0 VAL=3 M V30 7 C 3.054627 6.963966 0.810301 0 M V30 8 F 4.229911 7.052011 0.181470 0 M V30 9 F 2.234575 7.862535 0.248520 0 M V30 10 F 3.256003 7.350773 2.076330 0 M V30 11 C 1.133088 5.398257 1.045012 0 VAL=3 M V30 12 C 0.572052 4.122880 0.992847 0 VAL=3 M V30 13 N -0.701369 3.881707 1.509707 0 M V30 14 C -0.827987 4.254776 2.883854 0 VAL=3 M V30 15 O -0.573286 5.367337 3.272562 0 VAL=1 M V30 16 C -1.194958 3.107028 3.701993 0 VAL=3 M V30 17 N -1.242758 3.076226 5.034491 0 VAL=2 M V30 18 N -1.529352 1.829667 5.337644 0 VAL=2 M V30 19 N -1.626242 1.114435 4.225325 0 VAL=2 M V30 20 N -1.397473 1.888105 3.190086 0 VAL=2 M V30 21 C 1.342937 3.051803 0.526612 0 VAL=3 M V30 22 Cl 0.582874 1.518743 0.247767 0 M V30 23 C 2.830699 1.110210 2.215191 0 VAL=3 M V30 24 N 2.097643 0.099806 2.707124 0 VAL=2 M V30 25 N 1.586187 0.562593 3.823881 0 VAL=2 M V30 26 N 1.989951 1.802596 4.000839 0 VAL=2 M V30 27 N 2.759179 2.170833 3.005806 0 VAL=2 M V30 28 Li 0.206354 1.577920 4.644208 0 VAL=-1 M V30 29 Li 1.807059 -0.604713 0.970412 0 VAL=-1 M V30 30 H 3.851907 1.911884 -0.854274 0 M V30 31 H 4.357063 4.609652 0.284196 0 M V30 32 H 0.524211 6.237454 1.352823 0 M V30 33 H -1.017685 2.921204 1.360143 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 23 M V30 4 1 3 4 M V30 5 1 3 30 M V30 6 1 4 5 M V30 7 1 4 21 M V30 8 1 5 6 M V30 9 1 5 31 M V30 10 1 6 7 M V30 11 1 6 11 M V30 12 1 7 8 M V30 13 1 7 9 M V30 14 1 7 10 M V30 15 1 11 12 M V30 16 1 11 32 M V30 17 1 12 13 M V30 18 1 12 21 M V30 19 1 13 14 M V30 20 1 13 33 M V30 21 1 14 15 M V30 22 1 14 16 M V30 23 1 16 17 M V30 24 1 16 20 M V30 25 1 17 18 M V30 26 1 18 19 M V30 27 1 19 20 M V30 28 1 21 22 M V30 29 1 23 24 M V30 30 1 23 27 M V30 31 1 24 25 M V30 32 1 25 26 M V30 33 1 26 27 M V30 END BOND M V30 END CTAB M END [\V3000]

54ba114e121211dd194b48df445bbfc63b137f20149f1f6f9cc62f509139d890

[H]C1C(N([H])C(O)C2NNNN2)C(Cl)C(N([H])C(O[Li])C2NNNN2)C([H])C1C(F)(F)F.[Li]

[XYZ] 33 Li2 H4 C11 N10 Cl1 O2 F3 O 0.485 2.091 3.474 C -0.445 2.854 3.225 N -0.431 3.716 2.176 C 0.734 3.959 1.408 C 1.207 5.267 1.317 C 2.372 5.519 0.605 C 2.919 6.915 0.479 F 2.138 7.824 1.070 F 4.134 7.015 1.034 F 3.045 7.271 -0.807 C 3.085 4.479 0.021 C 2.618 3.170 0.108 N 3.339 2.142 -0.502 C 3.726 0.934 0.073 O 4.195 0.069 -0.636 C 3.601 0.844 1.534 N 3.339 -0.277 2.204 N 3.365 0.071 3.478 N 3.631 1.358 3.575 N 3.757 1.873 2.366 C 1.402 2.914 0.767 Cl 0.704 1.350 0.700 C -1.674 2.908 4.019 N -2.108 1.953 4.840 N -3.298 2.357 5.240 N -3.560 3.539 4.718 N -2.548 3.912 3.955 Li -2.209 3.633 6.019 Li 1.847 1.084 2.979 H -1.183 4.397 2.135 H 0.673 6.074 1.802 H 4.014 4.691 -0.492 H 3.713 2.291 -1.430[\XYZ]

[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 0.4847 2.0906 3.4739 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4447 2.8536 3.2250 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4312 3.7162 2.1759 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7343 3.9593 1.4080 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2073 5.2668 1.3165 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3717 5.5191 0.6045 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9188 6.9153 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1381 7.8241 1.0699 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1342 7.0148 1.0344 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0452 7.2713 -0.8067 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0855 4.4791 0.0208 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6181 3.1705 0.1083 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3388 2.1417 -0.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7257 0.9337 0.0734 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1946 0.0687 -0.6364 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6009 0.8437 1.5342 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3395 -0.2769 2.2040 N 0 0 0 0 0 2 0 0 0 0 0 0 3.3646 0.0709 3.4777 N 0 0 0 0 0 2 0 0 0 0 0 0 3.6309 1.3583 3.5752 N 0 0 0 0 0 2 0 0 0 0 0 0 3.7574 1.8729 2.3657 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4025 2.9143 0.7672 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7045 1.3500 0.7002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6744 2.9083 4.0185 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1078 1.9534 4.8404 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.2980 2.3573 5.2404 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.5596 3.5388 4.7178 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.5484 3.9123 3.9546 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.2090 3.6328 6.0187 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.8467 1.0844 2.9791 Li 0 0 0 0 0 1 0 0 0 0 0 0 -1.1829 4.3973 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 6.0736 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0138 4.6914 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7126 2.2909 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 29 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 30 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 11 1 0 7 8 1 0 7 9 1 0 7 10 1 0 11 12 1 0 11 32 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 33 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 23 24 1 0 23 27 1 0 24 25 1 0 25 26 1 0 26 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 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.484700 2.090646 3.473867 0 M V30 2 C -0.444651 2.853583 3.224977 0 VAL=3 M V30 3 N -0.431236 3.716151 2.175889 0 M V30 4 C 0.734328 3.959297 1.408010 0 VAL=3 M V30 5 C 1.207311 5.266798 1.316542 0 VAL=3 M V30 6 C 2.371743 5.519113 0.604540 0 VAL=3 M V30 7 C 2.918753 6.915308 0.479414 0 M V30 8 F 2.138103 7.824068 1.069861 0 M V30 9 F 4.134221 7.014803 1.034394 0 M V30 10 F 3.045228 7.271324 -0.806654 0 M V30 11 C 3.085476 4.479082 0.020767 0 VAL=3 M V30 12 C 2.618057 3.170498 0.108295 0 VAL=3 M V30 13 N 3.338770 2.141679 -0.502028 0 M V30 14 C 3.725669 0.933690 0.073439 0 VAL=3 M V30 15 O 4.194629 0.068695 -0.636408 0 VAL=1 M V30 16 C 3.600915 0.843659 1.534191 0 VAL=3 M V30 17 N 3.339467 -0.276945 2.204027 0 VAL=2 M V30 18 N 3.364588 0.070864 3.477658 0 VAL=2 M V30 19 N 3.630944 1.358310 3.575246 0 VAL=2 M V30 20 N 3.757407 1.872947 2.365705 0 VAL=2 M V30 21 C 1.402461 2.914284 0.767226 0 VAL=3 M V30 22 Cl 0.704495 1.350036 0.700166 0 M V30 23 C -1.674434 2.908265 4.018521 0 VAL=3 M V30 24 N -2.107812 1.953447 4.840415 0 VAL=2 M V30 25 N -3.297976 2.357316 5.240420 0 VAL=2 M V30 26 N -3.559587 3.538772 4.717774 0 VAL=2 M V30 27 N -2.548363 3.912299 3.954615 0 VAL=2 M V30 28 Li -2.208960 3.632756 6.018722 0 VAL=-1 M V30 29 Li 1.846661 1.084362 2.979122 0 VAL=1 M V30 30 H -1.182895 4.397299 2.134841 0 M V30 31 H 0.673016 6.073580 1.802070 0 M V30 32 H 4.013844 4.691365 -0.492033 0 M V30 33 H 3.712600 2.290946 -1.430187 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 29 M V30 3 1 2 3 M V30 4 1 2 23 M V30 5 1 3 4 M V30 6 1 3 30 M V30 7 1 4 5 M V30 8 1 4 21 M V30 9 1 5 6 M V30 10 1 5 31 M V30 11 1 6 7 M V30 12 1 6 11 M V30 13 1 7 8 M V30 14 1 7 9 M V30 15 1 7 10 M V30 16 1 11 12 M V30 17 1 11 32 M V30 18 1 12 13 M V30 19 1 12 21 M V30 20 1 13 14 M V30 21 1 13 33 M V30 22 1 14 15 M V30 23 1 14 16 M V30 24 1 16 17 M V30 25 1 16 20 M V30 26 1 17 18 M V30 27 1 18 19 M V30 28 1 19 20 M V30 29 1 21 22 M V30 30 1 23 24 M V30 31 1 23 27 M V30 32 1 24 25 M V30 33 1 25 26 M V30 34 1 26 27 M V30 END BOND M V30 END CTAB M END [\V3000]

7117174265e994ee05db53a83d08fc961f01c91a8a4586f019964df13fcbd9cf

[H]C1C(N([H])C(O)C2NNNN2)C(Cl)C(N([H])C(O[Li])C2NNNN2)C([H])C1C(F)(F)F.[Li]

[XYZ] 33 Li2 H4 C11 N10 Cl1 O2 F3 O 0.005 2.775 4.156 C -0.933 3.377 3.607 N -0.818 3.903 2.371 C 0.431 3.987 1.688 C 0.902 5.250 1.350 C 2.142 5.366 0.731 C 2.647 6.733 0.344 F 2.095 7.696 1.095 F 3.972 6.838 0.476 F 2.352 7.017 -0.933 C 2.908 4.251 0.430 C 2.431 2.970 0.743 N 3.119 1.832 0.437 C 4.540 1.692 0.500 O 5.287 2.617 0.256 C 4.853 0.350 0.914 N 3.905 -0.458 1.429 N 4.528 -1.579 1.704 N 5.807 -1.473 1.357 N 6.034 -0.276 0.868 C 1.177 2.851 1.383 Cl 0.551 1.261 1.686 C -2.243 3.507 4.228 N -2.634 2.838 5.308 N -3.916 3.095 5.438 N -4.291 3.935 4.487 N -3.256 4.221 3.724 Li -3.218 4.766 5.774 Li 0.993 1.401 3.889 H -1.583 4.458 2.003 H 0.302 6.126 1.568 H 3.863 4.360 -0.071 H 2.653 0.957 0.683[\XYZ]

[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 0.0050 2.7747 4.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9326 3.3773 3.6069 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8177 3.9034 2.3714 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 3.9870 1.6884 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9019 5.2504 1.3503 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1420 5.3661 0.7314 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6468 6.7328 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0952 7.6958 1.0946 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9717 6.8384 0.4758 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 7.0169 -0.9333 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9076 4.2511 0.4295 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4314 2.9703 0.7428 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1195 1.8316 0.4373 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 1.6919 0.5000 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2870 2.6175 0.2559 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8527 0.3498 0.9139 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9049 -0.4582 1.4291 N 0 0 0 0 0 2 0 0 0 0 0 0 4.5275 -1.5793 1.7038 N 0 0 0 0 0 2 0 0 0 0 0 0 5.8071 -1.4726 1.3567 N 0 0 0 0 0 2 0 0 0 0 0 0 6.0337 -0.2765 0.8684 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1770 2.8507 1.3825 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5513 1.2611 1.6860 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2425 3.5073 4.2278 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6337 2.8381 5.3081 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.9156 3.0950 5.4382 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.2907 3.9353 4.4870 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.2562 4.2212 3.7240 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.2182 4.7662 5.7739 Li 0 0 0 0 0 15 0 0 0 0 0 0 0.9930 1.4015 3.8885 Li 0 0 0 0 0 1 0 0 0 0 0 0 -1.5831 4.4582 2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3022 6.1257 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 4.3604 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 0.9574 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 29 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 30 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 11 1 0 7 8 1 0 7 9 1 0 7 10 1 0 11 12 1 0 11 32 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 33 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 1 0 19 20 1 0 21 22 1 0 23 24 1 0 23 27 1 0 24 25 1 0 25 26 1 0 26 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 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.004992 2.774714 4.155912 0 M V30 2 C -0.932649 3.377308 3.606858 0 VAL=3 M V30 3 N -0.817695 3.903402 2.371422 0 M V30 4 C 0.431009 3.987006 1.688361 0 VAL=3 M V30 5 C 0.901947 5.250439 1.350253 0 VAL=3 M V30 6 C 2.141988 5.366077 0.731372 0 VAL=3 M V30 7 C 2.646811 6.732832 0.344035 0 M V30 8 F 2.095192 7.695843 1.094624 0 M V30 9 F 3.971735 6.838439 0.475796 0 M V30 10 F 2.351776 7.016948 -0.933280 0 M V30 11 C 2.907603 4.251064 0.429514 0 VAL=3 M V30 12 C 2.431443 2.970327 0.742775 0 VAL=3 M V30 13 N 3.119498 1.831626 0.437334 0 M V30 14 C 4.540074 1.691858 0.500015 0 VAL=3 M V30 15 O 5.286955 2.617470 0.255879 0 VAL=1 M V30 16 C 4.852656 0.349828 0.913854 0 VAL=3 M V30 17 N 3.904943 -0.458152 1.429140 0 VAL=2 M V30 18 N 4.527536 -1.579255 1.703774 0 VAL=2 M V30 19 N 5.807092 -1.472600 1.356689 0 VAL=2 M V30 20 N 6.033670 -0.276481 0.868395 0 VAL=2 M V30 21 C 1.176956 2.850713 1.382549 0 VAL=3 M V30 22 Cl 0.551337 1.261080 1.685959 0 M V30 23 C -2.242522 3.507347 4.227799 0 VAL=3 M V30 24 N -2.633667 2.838094 5.308111 0 VAL=2 M V30 25 N -3.915617 3.095038 5.438165 0 VAL=2 M V30 26 N -4.290692 3.935270 4.486983 0 VAL=2 M V30 27 N -3.256210 4.221178 3.723987 0 VAL=2 M V30 28 Li -3.218210 4.766224 5.773932 0 VAL=-1 M V30 29 Li 0.992954 1.401470 3.888507 0 VAL=1 M V30 30 H -1.583072 4.458249 2.002785 0 M V30 31 H 0.302158 6.125745 1.567638 0 M V30 32 H 3.862953 4.360380 -0.070819 0 M V30 33 H 2.652510 0.957392 0.682922 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 29 M V30 3 1 2 3 M V30 4 1 2 23 M V30 5 1 3 4 M V30 6 1 3 30 M V30 7 1 4 5 M V30 8 1 4 21 M V30 9 1 5 6 M V30 10 1 5 31 M V30 11 1 6 7 M V30 12 1 6 11 M V30 13 1 7 8 M V30 14 1 7 9 M V30 15 1 7 10 M V30 16 1 11 12 M V30 17 1 11 32 M V30 18 1 12 13 M V30 19 1 12 21 M V30 20 1 13 14 M V30 21 1 13 33 M V30 22 1 14 15 M V30 23 1 14 16 M V30 24 1 16 17 M V30 25 1 16 20 M V30 26 1 17 18 M V30 27 1 18 19 M V30 28 1 19 20 M V30 29 1 21 22 M V30 30 1 23 24 M V30 31 1 23 27 M V30 32 1 24 25 M V30 33 1 25 26 M V30 34 1 26 27 M V30 END BOND M V30 END CTAB M END [\V3000]

af89730a6d693674358e032e6bef56e88bcca9e6c00b7a91c956123b0cf461c6

[H]C1C2C(Cl)C(C([H])C1C(F)(F)F)N([H])C(O[Li])C1NNN(N1)N1NNC(N1)C(O)N2[H].[Li]

[XYZ] 33 Li2 H4 C11 N10 Cl1 O2 F3 O -1.146 4.238 5.120 C -0.516 4.036 4.042 N 0.421 4.953 3.651 C 1.378 4.782 2.642 C 1.506 5.785 1.686 C 2.437 5.658 0.663 C 2.572 6.739 -0.370 F 1.405 7.347 -0.619 F 3.431 7.696 0.025 F 3.030 6.265 -1.535 C 3.257 4.532 0.593 C 3.158 3.534 1.556 N 4.099 2.481 1.472 C 3.919 1.127 1.320 O 4.876 0.403 1.155 C 2.524 0.660 1.458 N 2.162 -0.424 2.140 N 0.852 -0.361 2.260 N 0.496 0.740 1.669 N 1.464 1.404 1.141 C 2.233 3.660 2.604 Cl 2.221 2.512 3.895 C -0.764 2.861 3.249 N -1.267 1.799 3.904 N -1.358 0.772 3.016 N -0.829 1.297 1.757 N -0.558 2.692 1.949 Li -2.047 2.755 5.321 Li 0.417 0.803 3.675 H 0.402 5.835 4.148 H 0.859 6.654 1.736 H 3.972 4.430 -0.211 H 5.044 2.764 1.244[\XYZ]

[V2000] ChemNLP 3D 33 35 0 0 0 0 0 0 0 0999 V2000 -1.1460 4.2381 5.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5164 4.0359 4.0420 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4210 4.9533 3.6512 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3778 4.7817 2.6416 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5058 5.7851 1.6859 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4371 5.6578 0.6630 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5718 6.7395 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 7.3473 -0.6186 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 7.6956 0.0247 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0301 6.2654 -1.5349 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2568 4.5316 0.5935 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1581 3.5341 1.5563 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0986 2.4813 1.4718 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 1.1267 1.3202 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8759 0.4028 1.1548 O 0 0 0 0 0 1 0 0 0 0 0 0 2.5238 0.6598 1.4578 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1619 -0.4242 2.1399 N 0 0 0 0 0 2 0 0 0 0 0 0 0.8517 -0.3609 2.2597 N 0 0 0 0 0 2 0 0 0 0 0 0 0.4957 0.7397 1.6688 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 1.4044 1.1407 N 0 0 0 0 0 2 0 0 0 0 0 0 2.2327 3.6596 2.6035 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2213 2.5119 3.8951 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 2.8611 3.2487 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2668 1.7989 3.9042 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.3578 0.7720 3.0163 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.8290 1.2965 1.7573 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5582 2.6918 1.9494 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.0470 2.7550 5.3213 Li 0 0 0 0 0 1 0 0 0 0 0 0 0.4166 0.8034 3.6751 Li 0 0 0 0 0 15 0 0 0 0 0 0 0.4017 5.8352 4.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8588 6.6540 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 4.4296 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0440 2.7643 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 30 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 11 1 0 7 8 1 0 7 9 1 0 7 10 1 0 11 12 1 0 11 32 1 0 12 13 1 0 12 21 1 0 13 14 1 0 13 33 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 20 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 26 1 0 21 22 1 0 23 24 1 0 23 27 1 0 24 25 1 0 25 26 1 0 26 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 33 35 0 0 0 M V30 BEGIN ATOM M V30 1 O -1.145990 4.238062 5.119863 0 M V30 2 C -0.516361 4.035904 4.042001 0 VAL=3 M V30 3 N 0.421032 4.953291 3.651235 0 M V30 4 C 1.377771 4.781676 2.641584 0 VAL=3 M V30 5 C 1.505766 5.785105 1.685907 0 VAL=3 M V30 6 C 2.437051 5.657781 0.663041 0 VAL=3 M V30 7 C 2.571805 6.739486 -0.370497 0 M V30 8 F 1.405398 7.347333 -0.618578 0 M V30 9 F 3.431130 7.695574 0.024672 0 M V30 10 F 3.030141 6.265369 -1.534856 0 M V30 11 C 3.256827 4.531560 0.593453 0 VAL=3 M V30 12 C 3.158085 3.534095 1.556296 0 VAL=3 M V30 13 N 4.098596 2.481310 1.471754 0 M V30 14 C 3.918714 1.126698 1.320214 0 VAL=3 M V30 15 O 4.875932 0.402775 1.154845 0 VAL=1 M V30 16 C 2.523796 0.659812 1.457799 0 VAL=3 M V30 17 N 2.161859 -0.424178 2.139900 0 VAL=2 M V30 18 N 0.851711 -0.360851 2.259659 0 VAL=2 M V30 19 N 0.495696 0.739741 1.668819 0 M V30 20 N 1.463798 1.404383 1.140677 0 VAL=2 M V30 21 C 2.232711 3.659579 2.603512 0 VAL=3 M V30 22 Cl 2.221259 2.511905 3.895072 0 M V30 23 C -0.763553 2.861147 3.248708 0 VAL=3 M V30 24 N -1.266807 1.798850 3.904173 0 VAL=2 M V30 25 N -1.357777 0.772016 3.016305 0 VAL=2 M V30 26 N -0.829011 1.296506 1.757268 0 M V30 27 N -0.558222 2.691817 1.949426 0 VAL=2 M V30 28 Li -2.047047 2.754982 5.321309 0 VAL=1 M V30 29 Li 0.416592 0.803377 3.675149 0 VAL=-1 M V30 30 H 0.401685 5.835175 4.147792 0 M V30 31 H 0.858833 6.653984 1.735892 0 M V30 32 H 3.972037 4.429572 -0.211095 0 M V30 33 H 5.044015 2.764339 1.244199 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 2 3 M V30 4 1 2 23 M V30 5 1 3 4 M V30 6 1 3 30 M V30 7 1 4 5 M V30 8 1 4 21 M V30 9 1 5 6 M V30 10 1 5 31 M V30 11 1 6 7 M V30 12 1 6 11 M V30 13 1 7 8 M V30 14 1 7 9 M V30 15 1 7 10 M V30 16 1 11 12 M V30 17 1 11 32 M V30 18 1 12 13 M V30 19 1 12 21 M V30 20 1 13 14 M V30 21 1 13 33 M V30 22 1 14 15 M V30 23 1 14 16 M V30 24 1 16 17 M V30 25 1 16 20 M V30 26 1 17 18 M V30 27 1 18 19 M V30 28 1 19 20 M V30 29 1 19 26 M V30 30 1 21 22 M V30 31 1 23 24 M V30 32 1 23 27 M V30 33 1 24 25 M V30 34 1 25 26 M V30 35 1 26 27 M V30 END BOND M V30 END CTAB M END [\V3000]

38f844a4dce911b88f082d6e19988552f3a72d11947892e834bd28233a7b2dba

[H]C1C([H])C([H])C(N([H])C(O)C2NNNN2)C(CN)C1[H].[Li]

[XYZ] 22 Li1 H5 C9 N6 O1 N -2.592 0.547 -1.167 C -1.553 0.337 -0.712 C -0.250 0.158 -0.185 C 0.404 -1.078 -0.234 C 1.700 -1.183 0.240 C 2.354 -0.071 0.759 C 1.710 1.159 0.824 C 0.410 1.277 0.361 N -0.289 2.511 0.425 C -1.542 2.475 1.041 O -1.748 1.802 2.029 C -2.574 3.211 0.306 N -3.871 3.186 0.607 N -4.479 3.704 -0.444 N -3.585 3.995 -1.368 N -2.382 3.677 -0.927 Li -3.751 2.087 -1.143 H -0.108 -1.943 -0.644 H 2.208 -2.140 0.205 H 3.370 -0.165 1.124 H 2.208 2.028 1.239 H -0.202 3.120 -0.386[\XYZ]

[V2000] ChemNLP 3D 22 22 0 0 0 0 0 0 0 0999 V2000 -2.5917 0.5470 -1.1674 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.5526 0.3371 -0.7123 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.2498 0.1579 -0.1850 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4035 -1.0781 -0.2345 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7004 -1.1834 0.2402 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3535 -0.0707 0.7594 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7104 1.1589 0.8241 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4104 1.2770 0.3607 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2886 2.5113 0.4246 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5424 2.4752 1.0413 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7480 1.8022 2.0286 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5737 3.2107 0.3057 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8714 3.1858 0.6066 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.4790 3.7036 -0.4435 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.5846 3.9948 -1.3685 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.3817 3.6768 -0.9270 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.7512 2.0874 -1.1432 Li 0 0 0 0 0 15 0 0 0 0 0 0 -0.1078 -1.9430 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 -2.1404 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3700 -0.1653 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 2.0278 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 3.1201 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 21 1 0 8 9 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 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 22 22 0 0 0 M V30 BEGIN ATOM M V30 1 N -2.591716 0.547007 -1.167389 0 VAL=1 M V30 2 C -1.552587 0.337127 -0.712294 0 VAL=2 M V30 3 C -0.249755 0.157924 -0.185037 0 VAL=3 M V30 4 C 0.403538 -1.078063 -0.234495 0 VAL=3 M V30 5 C 1.700430 -1.183446 0.240152 0 VAL=3 M V30 6 C 2.353500 -0.070745 0.759397 0 VAL=3 M V30 7 C 1.710384 1.158918 0.824098 0 VAL=3 M V30 8 C 0.410388 1.276951 0.360691 0 VAL=3 M V30 9 N -0.288560 2.511333 0.424604 0 M V30 10 C -1.542405 2.475186 1.041322 0 VAL=3 M V30 11 O -1.748022 1.802208 2.028557 0 VAL=1 M V30 12 C -2.573686 3.210677 0.305746 0 VAL=3 M V30 13 N -3.871393 3.185817 0.606585 0 VAL=2 M V30 14 N -4.479019 3.703634 -0.443543 0 VAL=2 M V30 15 N -3.584627 3.994844 -1.368451 0 VAL=2 M V30 16 N -2.381709 3.676790 -0.927001 0 VAL=2 M V30 17 Li -3.751238 2.087386 -1.143214 0 VAL=-1 M V30 18 H -0.107795 -1.942952 -0.644108 0 M V30 19 H 2.207978 -2.140368 0.204961 0 M V30 20 H 3.370014 -0.165305 1.124358 0 M V30 21 H 2.208171 2.027771 1.238751 0 M V30 22 H -0.201992 3.120103 -0.385990 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 8 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 20 M V30 11 1 7 8 M V30 12 1 7 21 M V30 13 1 8 9 M V30 14 1 9 10 M V30 15 1 9 22 M V30 16 1 10 11 M V30 17 1 10 12 M V30 18 1 12 13 M V30 19 1 12 16 M V30 20 1 13 14 M V30 21 1 14 15 M V30 22 1 15 16 M V30 END BOND M V30 END CTAB M END [\V3000]

7594b4d0d201d7fd660fc9173008d46ce51674966a1d640a6d80435eddc55ad9

[H]C1C([H])C([H])C(N([H])C(O)C2NNNN2)C(CN)C1[H].[Li]

[XYZ] 22 Li1 H5 C9 N6 O1 N -0.813 -2.299 -0.651 C -0.362 -1.264 -0.427 C 0.219 -0.003 -0.128 C 1.489 0.316 -0.622 C 2.055 1.549 -0.347 C 1.364 2.476 0.426 C 0.111 2.170 0.932 C -0.470 0.936 0.654 N -1.740 0.622 1.181 C -2.805 1.479 1.190 O -3.772 1.282 1.899 C -2.719 2.604 0.225 N -3.150 3.840 0.462 N -2.839 4.532 -0.627 N -2.289 3.729 -1.509 N -2.212 2.506 -1.003 Li -4.104 3.320 -1.245 H 2.021 -0.412 -1.225 H 3.036 1.793 -0.738 H 1.807 3.441 0.643 H -0.421 2.884 1.551 H -1.836 -0.203 1.762[\XYZ]

[V2000] ChemNLP 3D 22 22 0 0 0 0 0 0 0 0999 V2000 -0.8132 -2.2993 -0.6513 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.3619 -1.2640 -0.4270 C 0 0 0 0 0 2 0 0 0 0 0 0 0.2187 -0.0028 -0.1280 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4893 0.3159 -0.6215 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0551 1.5490 -0.3470 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3643 2.4759 0.4265 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1109 2.1701 0.9318 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4697 0.9365 0.6545 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7397 0.6220 1.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8047 1.4787 1.1897 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7721 1.2816 1.8988 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.7191 2.6039 0.2249 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1503 3.8404 0.4623 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.8395 4.5316 -0.6273 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.2886 3.7287 -1.5090 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.2119 2.5057 -1.0031 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.1042 3.3198 -1.2454 Li 0 0 0 0 0 15 0 0 0 0 0 0 2.0205 -0.4117 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0363 1.7933 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 3.4413 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 2.8838 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8357 -0.2030 1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 21 1 0 8 9 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 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 22 22 0 0 0 M V30 BEGIN ATOM M V30 1 N -0.813239 -2.299308 -0.651316 0 VAL=1 M V30 2 C -0.361885 -1.263974 -0.426998 0 VAL=2 M V30 3 C 0.218724 -0.002832 -0.127981 0 VAL=3 M V30 4 C 1.489332 0.315901 -0.621504 0 VAL=3 M V30 5 C 2.055058 1.549025 -0.347038 0 VAL=3 M V30 6 C 1.364252 2.475901 0.426450 0 VAL=3 M V30 7 C 0.110942 2.170110 0.931835 0 VAL=3 M V30 8 C -0.469680 0.936452 0.654472 0 VAL=3 M V30 9 N -1.739691 0.622016 1.180959 0 M V30 10 C -2.804703 1.478722 1.189689 0 VAL=3 M V30 11 O -3.772058 1.281577 1.898760 0 VAL=1 M V30 12 C -2.719066 2.603859 0.224886 0 VAL=3 M V30 13 N -3.150252 3.840359 0.462277 0 VAL=2 M V30 14 N -2.839462 4.531572 -0.627267 0 VAL=2 M V30 15 N -2.288603 3.728663 -1.509033 0 VAL=2 M V30 16 N -2.211917 2.505660 -1.003071 0 VAL=2 M V30 17 Li -4.104226 3.319849 -1.245394 0 VAL=-1 M V30 18 H 2.020518 -0.411715 -1.224558 0 M V30 19 H 3.036339 1.793302 -0.737647 0 M V30 20 H 1.807266 3.441310 0.642603 0 M V30 21 H -0.420994 2.883834 1.550700 0 M V30 22 H -1.835704 -0.203023 1.761538 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 8 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 20 M V30 11 1 7 8 M V30 12 1 7 21 M V30 13 1 8 9 M V30 14 1 9 10 M V30 15 1 9 22 M V30 16 1 10 11 M V30 17 1 10 12 M V30 18 1 12 13 M V30 19 1 12 16 M V30 20 1 13 14 M V30 21 1 14 15 M V30 22 1 15 16 M V30 END BOND M V30 END CTAB M END [\V3000]

ac20d036d7eb94b2ac7ecfb375441ff67b92e422c24b3cf5ffef65273f2f7964

[H]C1C([H])C([H])C(N([H])C(O[Li])C2NNNN2)C(CN)C1[H]

[XYZ] 22 Li1 H5 C9 N6 O1 N 0.802 -0.989 -1.227 C 0.864 -0.088 -0.511 C 0.974 1.006 0.387 C 2.196 1.243 1.021 C 2.327 2.294 1.911 C 1.233 3.111 2.171 C 0.013 2.890 1.549 C -0.141 1.836 0.644 N -1.308 1.526 -0.037 C -2.533 2.139 -0.033 O -2.756 3.156 0.685 C -3.487 1.540 -0.886 N -4.768 1.915 -1.057 N -5.248 1.087 -1.931 N -4.298 0.214 -2.301 N -3.200 0.473 -1.662 Li -2.706 4.440 1.686 H 3.036 0.593 0.806 H 3.274 2.474 2.406 H 1.328 3.938 2.868 H -0.816 3.563 1.795 H -1.260 0.724 -0.664[\XYZ]

[V2000] ChemNLP 3D 22 23 0 0 0 0 0 0 0 0999 V2000 0.8016 -0.9887 -1.2267 N 0 0 0 0 0 1 0 0 0 0 0 0 0.8641 -0.0882 -0.5110 C 0 0 0 0 0 2 0 0 0 0 0 0 0.9743 1.0061 0.3870 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1957 1.2430 1.0206 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3270 2.2944 1.9111 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2328 3.1114 2.1714 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0134 2.8903 1.5487 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1408 1.8361 0.6439 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3081 1.5258 -0.0367 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5335 2.1393 -0.0335 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7560 3.1564 0.6847 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4865 1.5396 -0.8859 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7684 1.9154 -1.0567 N 0 0 0 0 0 2 0 0 0 0 0 0 -5.2484 1.0867 -1.9310 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.2977 0.2138 -2.3007 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.2002 0.4726 -1.6615 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.7059 4.4395 1.6861 Li 0 0 0 0 0 1 0 0 0 0 0 0 3.0359 0.5927 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2738 2.4739 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3277 3.9385 2.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8156 3.5629 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2597 0.7240 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 21 1 0 8 9 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 12 1 0 11 17 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 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 22 23 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.801578 -0.988679 -1.226712 0 VAL=1 M V30 2 C 0.864097 -0.088248 -0.511039 0 VAL=2 M V30 3 C 0.974349 1.006126 0.387031 0 VAL=3 M V30 4 C 2.195714 1.243042 1.020593 0 VAL=3 M V30 5 C 2.327009 2.294391 1.911120 0 VAL=3 M V30 6 C 1.232814 3.111371 2.171438 0 VAL=3 M V30 7 C 0.013436 2.890314 1.548707 0 VAL=3 M V30 8 C -0.140760 1.836150 0.643880 0 VAL=3 M V30 9 N -1.308081 1.525777 -0.036747 0 M V30 10 C -2.533491 2.139308 -0.033477 0 VAL=3 M V30 11 O -2.756015 3.156410 0.684683 0 M V30 12 C -3.486546 1.539551 -0.885934 0 VAL=3 M V30 13 N -4.768429 1.915400 -1.056671 0 VAL=2 M V30 14 N -5.248440 1.086709 -1.930974 0 VAL=2 M V30 15 N -4.297663 0.213793 -2.300689 0 VAL=2 M V30 16 N -3.200169 0.472631 -1.661536 0 VAL=2 M V30 17 Li -2.705881 4.439505 1.686055 0 VAL=1 M V30 18 H 3.035900 0.592733 0.806357 0 M V30 19 H 3.273806 2.473937 2.406305 0 M V30 20 H 1.327663 3.938477 2.868113 0 M V30 21 H -0.815588 3.562935 1.795495 0 M V30 22 H -1.259657 0.724042 -0.664023 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 8 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 20 M V30 11 1 7 8 M V30 12 1 7 21 M V30 13 1 8 9 M V30 14 1 9 10 M V30 15 1 9 22 M V30 16 1 10 11 M V30 17 1 10 12 M V30 18 1 11 17 M V30 19 1 12 13 M V30 20 1 12 16 M V30 21 1 13 14 M V30 22 1 14 15 M V30 23 1 15 16 M V30 END BOND M V30 END CTAB M END [\V3000]

bd77c45a4512cf7587f3db4701f5c24047ffd13eaec34127de37b7c0acf5ba10

[H]C([H])(CN)C([H])([H])C([H])(C(O)O)C([H])([H])C(O[Li])C(O)O[Li]

[XYZ] 23 Li2 H7 C8 N1 O5 N 1.865 -2.508 0.760 C 2.476 -2.198 -0.166 C 3.255 -1.804 -1.311 C 4.176 -0.597 -1.010 C 5.659 -0.920 -0.782 C 5.990 -1.609 0.564 C 5.447 -3.002 0.740 O 4.528 -3.181 1.534 C 6.091 -4.262 -0.002 O 5.775 -4.360 -1.203 O 6.788 -4.957 0.710 C 6.300 -1.711 -1.962 O 7.468 -2.104 -1.799 O 5.606 -1.951 -2.967 Li 2.917 -3.294 2.096 Li 6.541 -3.581 -2.590 H 2.567 -1.555 -2.126 H 3.835 -2.674 -1.638 H 3.782 -0.056 -0.143 H 4.124 0.079 -1.869 H 6.182 0.044 -0.752 H 5.622 -0.988 1.392 H 7.079 -1.665 0.627[\XYZ]

[V2000] ChemNLP 3D 23 22 0 0 0 0 0 0 0 0999 V2000 1.8653 -2.5076 0.7597 N 0 0 0 0 0 1 0 0 0 0 0 0 2.4765 -2.1981 -0.1665 C 0 0 0 0 0 2 0 0 0 0 0 0 3.2549 -1.8039 -1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1759 -0.5975 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6588 -0.9197 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9903 -1.6086 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4468 -3.0019 0.7398 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5276 -3.1810 1.5343 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0910 -4.2621 -0.0022 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7746 -4.3602 -1.2028 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7876 -4.9571 0.7104 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2997 -1.7109 -1.9616 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4677 -2.1039 -1.7992 O 0 0 0 0 0 1 0 0 0 0 0 0 5.6062 -1.9507 -2.9672 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9172 -3.2935 2.0960 Li 0 0 0 0 0 1 0 0 0 0 0 0 6.5410 -3.5814 -2.5904 Li 0 0 0 0 0 1 0 0 0 0 0 0 2.5675 -1.5548 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8345 -2.6739 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 -0.0561 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1236 0.0787 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1823 0.0442 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6225 -0.9882 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0794 -1.6653 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 17 1 0 3 18 1 0 4 5 1 0 4 19 1 0 4 20 1 0 5 6 1 0 5 12 1 0 5 21 1 0 6 7 1 0 6 22 1 0 6 23 1 0 7 8 1 0 7 9 1 0 8 15 1 0 9 10 1 0 9 11 1 0 10 16 1 0 12 13 1 0 12 14 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 23 22 0 0 0 M V30 BEGIN ATOM M V30 1 N 1.865327 -2.507599 0.759708 0 VAL=1 M V30 2 C 2.476478 -2.198115 -0.166482 0 VAL=2 M V30 3 C 3.254945 -1.803862 -1.311069 0 M V30 4 C 4.175896 -0.597481 -1.009636 0 M V30 5 C 5.658754 -0.919663 -0.781644 0 M V30 6 C 5.990274 -1.608639 0.564281 0 M V30 7 C 5.446805 -3.001916 0.739759 0 VAL=3 M V30 8 O 4.527564 -3.181003 1.534289 0 M V30 9 C 6.090997 -4.262137 -0.002189 0 VAL=3 M V30 10 O 5.774618 -4.360235 -1.202792 0 M V30 11 O 6.787582 -4.957131 0.710421 0 VAL=1 M V30 12 C 6.299654 -1.710863 -1.961552 0 VAL=3 M V30 13 O 7.467653 -2.103877 -1.799202 0 VAL=1 M V30 14 O 5.606169 -1.950714 -2.967172 0 VAL=1 M V30 15 Li 2.917185 -3.293538 2.095971 0 VAL=1 M V30 16 Li 6.540965 -3.581405 -2.590411 0 VAL=1 M V30 17 H 2.567464 -1.554815 -2.125532 0 M V30 18 H 3.834534 -2.673941 -1.638068 0 M V30 19 H 3.782023 -0.056121 -0.143362 0 M V30 20 H 4.123608 0.078706 -1.869024 0 M V30 21 H 6.182329 0.044248 -0.752113 0 M V30 22 H 5.622478 -0.988153 1.391843 0 M V30 23 H 7.079400 -1.665345 0.626676 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 17 M V30 5 1 3 18 M V30 6 1 4 5 M V30 7 1 4 19 M V30 8 1 4 20 M V30 9 1 5 6 M V30 10 1 5 12 M V30 11 1 5 21 M V30 12 1 6 7 M V30 13 1 6 22 M V30 14 1 6 23 M V30 15 1 7 8 M V30 16 1 7 9 M V30 17 1 8 15 M V30 18 1 9 10 M V30 19 1 9 11 M V30 20 1 10 16 M V30 21 1 12 13 M V30 22 1 12 14 M V30 END BOND M V30 END CTAB M END [\V3000]

69b89f8a316288bc4811eb27302f1a5d235ee9a37e32d3d7e4f17fc54edef3aa

[H]C([H])(CN)C([H])([H])C([H])(C(O)O)C([H])([H])C(O)C(O)O[Li].[Li]

[XYZ] 23 Li2 H7 C8 N1 O5 N 1.864 -3.085 1.354 C 2.371 -3.139 0.325 C 3.064 -3.311 -0.940 C 4.510 -3.798 -0.711 C 5.426 -2.889 0.131 C 5.714 -1.484 -0.449 C 6.097 -1.667 -1.884 O 5.271 -1.582 -2.785 C 7.555 -2.220 -2.241 O 7.499 -2.994 -3.235 O 8.488 -1.889 -1.538 C 4.815 -2.770 1.557 O 4.442 -1.655 1.964 O 4.665 -3.831 2.193 Li 5.901 -2.908 -3.876 Li 3.199 -2.817 2.745 H 3.046 -2.369 -1.500 H 2.526 -4.064 -1.533 H 4.957 -3.960 -1.704 H 4.467 -4.771 -0.210 H 6.375 -3.429 0.228 H 6.548 -1.052 0.118 H 4.828 -0.847 -0.357[\XYZ]

[V2000] ChemNLP 3D 23 21 0 0 0 0 0 0 0 0999 V2000 1.8638 -3.0853 1.3545 N 0 0 0 0 0 1 0 0 0 0 0 0 2.3709 -3.1388 0.3254 C 0 0 0 0 0 2 0 0 0 0 0 0 3.0637 -3.3105 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 -3.7984 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 -2.8885 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7139 -1.4842 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0973 -1.6673 -1.8841 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2706 -1.5817 -2.7854 O 0 0 0 0 0 1 0 0 0 0 0 0 7.5553 -2.2199 -2.2408 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4993 -2.9943 -3.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4877 -1.8887 -1.5376 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8151 -2.7698 1.5575 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4419 -1.6551 1.9637 O 0 0 0 0 0 1 0 0 0 0 0 0 4.6655 -3.8315 2.1931 O 0 0 0 0 0 1 0 0 0 0 0 0 5.9006 -2.9076 -3.8757 Li 0 0 0 0 0 1 0 0 0 0 0 0 3.1990 -2.8166 2.7451 Li 0 0 0 0 0 15 0 0 0 0 0 0 3.0458 -2.3688 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -4.0639 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9574 -3.9597 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4674 -4.7714 -0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3749 -3.4295 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5481 -1.0524 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8278 -0.8473 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 17 1 0 3 18 1 0 4 5 1 0 4 19 1 0 4 20 1 0 5 6 1 0 5 12 1 0 5 21 1 0 6 7 1 0 6 22 1 0 6 23 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 10 15 1 0 12 13 1 0 12 14 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 23 21 0 0 0 M V30 BEGIN ATOM M V30 1 N 1.863845 -3.085333 1.354472 0 VAL=1 M V30 2 C 2.370905 -3.138845 0.325395 0 VAL=2 M V30 3 C 3.063697 -3.310522 -0.939731 0 M V30 4 C 4.510280 -3.798351 -0.710999 0 M V30 5 C 5.425981 -2.888538 0.131063 0 M V30 6 C 5.713933 -1.484165 -0.448923 0 M V30 7 C 6.097270 -1.667266 -1.884111 0 VAL=3 M V30 8 O 5.270581 -1.581708 -2.785376 0 VAL=1 M V30 9 C 7.555324 -2.219943 -2.240797 0 VAL=3 M V30 10 O 7.499287 -2.994257 -3.234890 0 M V30 11 O 8.487700 -1.888740 -1.537597 0 VAL=1 M V30 12 C 4.815094 -2.769759 1.557485 0 VAL=3 M V30 13 O 4.441911 -1.655089 1.963692 0 VAL=1 M V30 14 O 4.665453 -3.831450 2.193133 0 VAL=1 M V30 15 Li 5.900585 -2.907646 -3.875651 0 VAL=1 M V30 16 Li 3.199021 -2.816568 2.745118 0 VAL=-1 M V30 17 H 3.045764 -2.368831 -1.500030 0 M V30 18 H 2.526187 -4.063855 -1.532944 0 M V30 19 H 4.957391 -3.959688 -1.704227 0 M V30 20 H 4.467353 -4.771361 -0.209907 0 M V30 21 H 6.374948 -3.429478 0.227531 0 M V30 22 H 6.548106 -1.052359 0.118014 0 M V30 23 H 4.827849 -0.847270 -0.356604 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 17 M V30 5 1 3 18 M V30 6 1 4 5 M V30 7 1 4 19 M V30 8 1 4 20 M V30 9 1 5 6 M V30 10 1 5 12 M V30 11 1 5 21 M V30 12 1 6 7 M V30 13 1 6 22 M V30 14 1 6 23 M V30 15 1 7 8 M V30 16 1 7 9 M V30 17 1 9 10 M V30 18 1 9 11 M V30 19 1 10 15 M V30 20 1 12 13 M V30 21 1 12 14 M V30 END BOND M V30 END CTAB M END [\V3000]

2bed3b31062e50e49464bc8393aef37529bb8209aa3f829b3baf590ab93d1aa7

[H]C([H])(CN)C([H])([H])C([H])(C(O)O)C([H])([H])C(O)C(O)O.[Li].[Li]

[XYZ] 23 Li2 H7 C8 N1 O5 N 2.071 -5.118 0.869 C 2.943 -4.551 0.365 C 3.969 -3.779 -0.256 C 3.413 -2.972 -1.450 C 4.421 -1.938 -1.975 C 4.756 -0.807 -0.988 C 6.180 -0.924 -0.445 O 7.073 -0.172 -0.840 C 6.406 -1.675 0.927 O 5.407 -1.859 1.628 O 7.596 -1.984 1.141 C 5.720 -2.711 -2.369 O 6.644 -2.613 -1.503 O 5.732 -3.344 -3.410 Li 0.524 -5.738 1.538 Li 8.028 -1.853 -0.618 H 4.795 -4.427 -0.566 H 4.355 -3.092 0.514 H 2.485 -2.478 -1.144 H 3.175 -3.664 -2.265 H 3.985 -1.518 -2.888 H 4.070 -0.815 -0.138 H 4.675 0.154 -1.504[\XYZ]

[V2000] ChemNLP 3D 23 20 0 0 0 0 0 0 0 0999 V2000 2.0706 -5.1182 0.8688 N 0 0 0 0 0 1 0 0 0 0 0 0 2.9429 -4.5508 0.3654 C 0 0 0 0 0 2 0 0 0 0 0 0 3.9689 -3.7789 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 -2.9716 -1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 -1.9382 -1.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7559 -0.8073 -0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1796 -0.9241 -0.4448 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0727 -0.1720 -0.8400 O 0 0 0 0 0 1 0 0 0 0 0 0 6.4060 -1.6749 0.9265 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4068 -1.8588 1.6285 O 0 0 0 0 0 1 0 0 0 0 0 0 7.5959 -1.9844 1.1406 O 0 0 0 0 0 1 0 0 0 0 0 0 5.7195 -2.7106 -2.3695 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6436 -2.6130 -1.5033 O 0 0 0 0 0 1 0 0 0 0 0 0 5.7324 -3.3442 -3.4101 O 0 0 0 0 0 1 0 0 0 0 0 0 0.5239 -5.7381 1.5380 Li 0 0 0 0 0 15 0 0 0 0 0 0 8.0280 -1.8530 -0.6178 Li 0 0 0 0 0 15 0 0 0 0 0 0 4.7953 -4.4266 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3549 -3.0917 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4850 -2.4775 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 -3.6638 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9853 -1.5177 -2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0701 -0.8150 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6749 0.1542 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 17 1 0 3 18 1 0 4 5 1 0 4 19 1 0 4 20 1 0 5 6 1 0 5 12 1 0 5 21 1 0 6 7 1 0 6 22 1 0 6 23 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 12 13 1 0 12 14 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 23 20 0 0 0 M V30 BEGIN ATOM M V30 1 N 2.070593 -5.118178 0.868765 0 VAL=1 M V30 2 C 2.942921 -4.550788 0.365443 0 VAL=2 M V30 3 C 3.968927 -3.778912 -0.256177 0 M V30 4 C 3.413038 -2.971550 -1.450023 0 M V30 5 C 4.421002 -1.938177 -1.975373 0 M V30 6 C 4.755945 -0.807301 -0.988403 0 M V30 7 C 6.179644 -0.924084 -0.444830 0 VAL=3 M V30 8 O 7.072668 -0.172049 -0.840013 0 VAL=1 M V30 9 C 6.406025 -1.674940 0.926510 0 VAL=3 M V30 10 O 5.406810 -1.858843 1.628474 0 VAL=1 M V30 11 O 7.595858 -1.984414 1.140582 0 VAL=1 M V30 12 C 5.719541 -2.710623 -2.369489 0 VAL=3 M V30 13 O 6.643566 -2.613013 -1.503340 0 VAL=1 M V30 14 O 5.732380 -3.344237 -3.410063 0 VAL=1 M V30 15 Li 0.523909 -5.738086 1.537977 0 VAL=-1 M V30 16 Li 8.028040 -1.852981 -0.617761 0 VAL=-1 M V30 17 H 4.795316 -4.426613 -0.565617 0 M V30 18 H 4.354944 -3.091667 0.514153 0 M V30 19 H 2.484994 -2.477550 -1.144262 0 M V30 20 H 3.175061 -3.663838 -2.265174 0 M V30 21 H 3.985307 -1.517692 -2.888465 0 M V30 22 H 4.070133 -0.815039 -0.137854 0 M V30 23 H 4.674887 0.154151 -1.503664 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 17 M V30 5 1 3 18 M V30 6 1 4 5 M V30 7 1 4 19 M V30 8 1 4 20 M V30 9 1 5 6 M V30 10 1 5 12 M V30 11 1 5 21 M V30 12 1 6 7 M V30 13 1 6 22 M V30 14 1 6 23 M V30 15 1 7 8 M V30 16 1 7 9 M V30 17 1 9 10 M V30 18 1 9 11 M V30 19 1 12 13 M V30 20 1 12 14 M V30 END BOND M V30 END CTAB M END [\V3000]

d9b9a9abcef921213445eccdfe752a88d85214257d7bb9865817d8164bb1483b

[H]OC1C([H])C([H])C([H])C([H])C1C([H])(N1([H])[K]2OC2(O)C1([H])C([H])([H])O[H])P(O)(O[H])OC([H])([H])C([H])([H])[H]

[XYZ] 39 K1 P1 H17 C12 N1 O7 C 3.180 2.975 -2.221 C 3.649 2.988 -0.772 O 3.977 1.691 -0.309 P 4.915 0.409 -0.522 O 4.439 -0.697 0.318 O 4.826 0.114 -2.120 C 6.657 0.991 -0.309 N 6.757 2.173 -1.181 C 7.963 2.281 -2.016 C 7.686 1.584 -3.363 O 8.821 1.504 -4.179 C 8.157 3.835 -2.286 O 8.644 4.133 -3.390 O 7.675 4.609 -1.435 C 6.942 1.280 1.144 C 6.459 2.422 1.777 C 6.688 2.648 3.126 C 7.399 1.715 3.868 C 7.893 0.572 3.258 C 7.660 0.346 1.905 O 8.113 -0.768 1.272 K 5.735 4.024 -2.714 H 3.090 4.017 -2.566 H 2.217 2.474 -2.324 H 3.923 2.463 -2.851 H 2.852 3.364 -0.115 H 4.532 3.650 -0.679 H 4.666 -0.760 -2.492 H 7.328 0.205 -0.677 H 6.781 3.000 -0.571 H 8.852 1.848 -1.532 H 6.863 2.151 -3.882 H 7.340 0.555 -3.186 H 9.130 2.407 -4.392 H 5.885 3.154 1.215 H 6.305 3.545 3.597 H 7.570 1.876 4.925 H 8.453 -0.151 3.836 H 8.527 -1.415 1.863[\XYZ]

[V2000] ChemNLP 3D 39 41 0 0 0 0 0 0 0 0999 V2000 3.1797 2.9751 -2.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 2.9880 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9773 1.6911 -0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9147 0.4090 -0.5224 P 0 0 0 0 0 4 0 0 0 0 0 0 4.4391 -0.6974 0.3184 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8258 0.1140 -2.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6569 0.9909 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7568 2.1730 -1.1808 N 0 0 0 0 0 4 0 0 0 0 0 0 7.9631 2.2814 -2.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6864 1.5845 -3.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8205 1.5043 -4.1792 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1571 3.8351 -2.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6439 4.1333 -3.3899 O 0 0 0 0 0 1 0 0 0 0 0 0 7.6750 4.6092 -1.4353 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9423 1.2802 1.1445 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4592 2.4219 1.7769 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6884 2.6481 3.1262 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3986 1.7151 3.8675 C 0 0 0 0 0 3 0 0 0 0 0 0 7.8927 0.5722 3.2583 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6602 0.3463 1.9049 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1130 -0.7675 1.2717 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7352 4.0239 -2.7136 K 0 0 0 0 0 3 0 0 0 0 0 0 3.0897 4.0170 -2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2171 2.4738 -2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9228 2.4626 -2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 3.3641 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 3.6496 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6663 -0.7599 -2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3283 0.2051 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7807 3.0000 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8524 1.8479 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8627 2.1510 -3.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3403 0.5554 -3.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1297 2.4070 -4.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8846 3.1541 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3046 3.5449 3.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5705 1.8759 4.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4530 -0.1511 3.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5270 -1.4145 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 2 26 1 0 2 27 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 6 28 1 0 7 8 1 0 7 15 1 0 7 29 1 0 8 9 1 0 8 22 1 0 8 30 1 0 9 10 1 0 9 12 1 0 9 31 1 0 10 11 1 0 10 32 1 0 10 33 1 0 11 34 1 0 12 13 1 0 12 14 1 0 12 22 1 0 14 22 1 0 15 16 1 0 15 20 1 0 16 17 1 0 16 35 1 0 17 18 1 0 17 36 1 0 18 19 1 0 18 37 1 0 19 20 1 0 19 38 1 0 20 21 1 0 21 39 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 39 41 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.179713 2.975098 -2.221010 0 M V30 2 C 3.648817 2.988030 -0.771922 0 M V30 3 O 3.977275 1.691066 -0.309195 0 M V30 4 P 4.914683 0.409029 -0.522398 0 VAL=4 M V30 5 O 4.439083 -0.697430 0.318388 0 VAL=1 M V30 6 O 4.825848 0.113985 -2.120443 0 M V30 7 C 6.656899 0.990938 -0.308903 0 M V30 8 N 6.756837 2.172966 -1.180788 0 VAL=4 M V30 9 C 7.963121 2.281407 -2.016180 0 M V30 10 C 7.686388 1.584465 -3.363198 0 M V30 11 O 8.820515 1.504307 -4.179155 0 M V30 12 C 8.157134 3.835146 -2.285537 0 M V30 13 O 8.643878 4.133261 -3.389947 0 VAL=1 M V30 14 O 7.675038 4.609196 -1.435261 0 M V30 15 C 6.942301 1.280157 1.144457 0 VAL=3 M V30 16 C 6.459226 2.421858 1.776859 0 VAL=3 M V30 17 C 6.688384 2.648064 3.126225 0 VAL=3 M V30 18 C 7.398608 1.715149 3.867519 0 VAL=3 M V30 19 C 7.892712 0.572248 3.258284 0 VAL=3 M V30 20 C 7.660208 0.346282 1.904889 0 VAL=3 M V30 21 O 8.112981 -0.767548 1.271659 0 M V30 22 K 5.735166 4.023877 -2.713557 0 VAL=3 M V30 23 H 3.089701 4.016986 -2.566353 0 M V30 24 H 2.217111 2.473774 -2.324352 0 M V30 25 H 3.922824 2.462554 -2.850542 0 M V30 26 H 2.851621 3.364065 -0.115334 0 M V30 27 H 4.532124 3.649645 -0.679322 0 M V30 28 H 4.666306 -0.759947 -2.491561 0 M V30 29 H 7.328279 0.205124 -0.676750 0 M V30 30 H 6.780730 2.999969 -0.571217 0 M V30 31 H 8.852444 1.847946 -1.532422 0 M V30 32 H 6.862728 2.151046 -3.881618 0 M V30 33 H 7.340277 0.555443 -3.186251 0 M V30 34 H 9.129657 2.407016 -4.392282 0 M V30 35 H 5.884575 3.154092 1.214627 0 M V30 36 H 6.304555 3.544857 3.596980 0 M V30 37 H 7.570490 1.875872 4.924941 0 M V30 38 H 8.453026 -0.151062 3.835670 0 M V30 39 H 8.527038 -1.414532 1.863199 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 1 25 M V30 5 1 2 3 M V30 6 1 2 26 M V30 7 1 2 27 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 7 M V30 12 1 6 28 M V30 13 1 7 8 M V30 14 1 7 15 M V30 15 1 7 29 M V30 16 1 8 9 M V30 17 1 8 22 M V30 18 1 8 30 M V30 19 1 9 10 M V30 20 1 9 12 M V30 21 1 9 31 M V30 22 1 10 11 M V30 23 1 10 32 M V30 24 1 10 33 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 14 M V30 28 1 12 22 M V30 29 1 14 22 M V30 30 1 15 16 M V30 31 1 15 20 M V30 32 1 16 17 M V30 33 1 16 35 M V30 34 1 17 18 M V30 35 1 17 36 M V30 36 1 18 19 M V30 37 1 18 37 M V30 38 1 19 20 M V30 39 1 19 38 M V30 40 1 20 21 M V30 41 1 21 39 M V30 END BOND M V30 END CTAB M END [\V3000]

f406f2b1c5d4d471413016483e35570529d4c67a06f09126d847c0029f6af13c

[H]OC1C([H])C([H])C([H])C([H])C1C([H])(N1[H][K]OC(O)C1([H])C([H])([H])O[H])P(O)(O[H])OC([H])([H])C([H])([H])[H]

[XYZ] 39 K1 P1 H17 C12 N1 O7 C 2.354 3.359 -0.237 C 2.712 1.995 0.320 O 4.087 1.722 -0.011 P 4.693 0.483 -0.868 O 4.157 -0.840 -0.505 O 4.290 0.951 -2.377 C 6.518 0.768 -0.711 N 6.891 1.562 -1.875 C 8.278 2.038 -1.920 C 9.012 1.251 -3.020 O 10.379 1.591 -3.095 C 8.275 3.585 -2.236 O 7.150 4.147 -2.230 O 9.379 4.084 -2.459 C 6.906 1.356 0.638 C 6.729 2.702 0.947 C 7.074 3.208 2.193 C 7.606 2.356 3.152 C 7.807 1.015 2.862 C 7.452 0.510 1.614 O 7.622 -0.795 1.283 K 4.863 3.784 -1.614 H 1.337 3.633 0.050 H 2.426 3.341 -1.334 H 3.056 4.109 0.152 H 2.069 1.217 -0.110 H 2.624 1.978 1.412 H 4.120 0.365 -3.127 H 6.992 -0.217 -0.804 H 6.318 2.409 -1.889 H 8.788 1.889 -0.955 H 8.498 1.427 -3.983 H 8.947 0.178 -2.794 H 10.454 2.572 -3.075 H 6.323 3.386 0.191 H 6.926 4.260 2.416 H 7.880 2.738 4.128 H 8.239 0.364 3.611 H 7.995 -1.352 1.983[\XYZ]

[V2000] ChemNLP 3D 39 40 0 0 0 0 0 0 0 0999 V2000 2.3537 3.3589 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 1.9948 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0866 1.7225 -0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6931 0.4832 -0.8680 P 0 0 0 0 0 4 0 0 0 0 0 0 4.1573 -0.8396 -0.5048 O 0 0 0 0 0 1 0 0 0 0 0 0 4.2896 0.9506 -2.3767 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5184 0.7680 -0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8910 1.5615 -1.8746 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2783 2.0377 -1.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0121 1.2514 -3.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3787 1.5911 -3.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2749 3.5849 -2.2357 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1501 4.1470 -2.2295 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3790 4.0841 -2.4588 O 0 0 0 0 0 1 0 0 0 0 0 0 6.9062 1.3555 0.6378 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7291 2.7020 0.9472 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0740 3.2082 2.1927 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6060 2.3559 3.1519 C 0 0 0 0 0 3 0 0 0 0 0 0 7.8069 1.0145 2.8618 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4523 0.5098 1.6142 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6216 -0.7951 1.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8634 3.7844 -1.6139 K 0 0 0 0 0 2 0 0 0 0 0 0 1.3370 3.6329 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 3.3410 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0561 4.1093 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 1.2169 -0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6242 1.9780 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1199 0.3653 -3.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9920 -0.2174 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3180 2.4095 -1.8889 H 0 0 0 0 0 2 0 0 0 0 0 0 8.7880 1.8890 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4976 1.4267 -3.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9471 0.1778 -2.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4541 2.5717 -3.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3234 3.3864 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9260 4.2597 2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8805 2.7381 4.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2395 0.3641 3.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9954 -1.3522 1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 2 26 1 0 2 27 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 6 28 1 0 7 8 1 0 7 15 1 0 7 29 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 12 1 0 9 31 1 0 10 11 1 0 10 32 1 0 10 33 1 0 11 34 1 0 12 13 1 0 12 14 1 0 13 22 1 0 15 16 1 0 15 20 1 0 16 17 1 0 16 35 1 0 17 18 1 0 17 36 1 0 18 19 1 0 18 37 1 0 19 20 1 0 19 38 1 0 20 21 1 0 21 39 1 0 22 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 39 40 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.353744 3.358940 -0.237462 0 M V30 2 C 2.712488 1.994818 0.319662 0 M V30 3 O 4.086622 1.722461 -0.011053 0 M V30 4 P 4.693052 0.483230 -0.868006 0 VAL=4 M V30 5 O 4.157312 -0.839643 -0.504830 0 VAL=1 M V30 6 O 4.289559 0.950568 -2.376680 0 M V30 7 C 6.518447 0.768042 -0.711362 0 M V30 8 N 6.890971 1.561520 -1.874567 0 M V30 9 C 8.278273 2.037715 -1.920093 0 M V30 10 C 9.012095 1.251404 -3.020407 0 M V30 11 O 10.378657 1.591100 -3.094886 0 M V30 12 C 8.274914 3.584876 -2.235716 0 VAL=3 M V30 13 O 7.150134 4.147049 -2.229547 0 M V30 14 O 9.378974 4.084114 -2.458754 0 VAL=1 M V30 15 C 6.906177 1.355529 0.637781 0 VAL=3 M V30 16 C 6.729126 2.701991 0.947248 0 VAL=3 M V30 17 C 7.074027 3.208232 2.192731 0 VAL=3 M V30 18 C 7.605974 2.355883 3.151882 0 VAL=3 M V30 19 C 7.806916 1.014514 2.861850 0 VAL=3 M V30 20 C 7.452345 0.509823 1.614222 0 VAL=3 M V30 21 O 7.621630 -0.795052 1.282627 0 M V30 22 K 4.863377 3.784436 -1.613852 0 VAL=2 M V30 23 H 1.336970 3.632864 0.050248 0 M V30 24 H 2.426412 3.341020 -1.333602 0 M V30 25 H 3.056148 4.109273 0.151773 0 M V30 26 H 2.069006 1.216910 -0.110341 0 M V30 27 H 2.624182 1.977962 1.412392 0 M V30 28 H 4.119894 0.365282 -3.126796 0 M V30 29 H 6.991950 -0.217422 -0.803776 0 M V30 30 H 6.318026 2.409479 -1.888865 0 VAL=2 M V30 31 H 8.788021 1.889037 -0.955258 0 M V30 32 H 8.497615 1.426701 -3.982988 0 M V30 33 H 8.947144 0.177783 -2.794366 0 M V30 34 H 10.454061 2.571743 -3.075320 0 M V30 35 H 6.323363 3.386355 0.191311 0 M V30 36 H 6.926025 4.259709 2.415759 0 M V30 37 H 7.880491 2.738069 4.128392 0 M V30 38 H 8.239479 0.364076 3.611019 0 M V30 39 H 7.995394 -1.352177 1.982570 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 1 25 M V30 5 1 2 3 M V30 6 1 2 26 M V30 7 1 2 27 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 7 M V30 12 1 6 28 M V30 13 1 7 8 M V30 14 1 7 15 M V30 15 1 7 29 M V30 16 1 8 9 M V30 17 1 8 30 M V30 18 1 9 10 M V30 19 1 9 12 M V30 20 1 9 31 M V30 21 1 10 11 M V30 22 1 10 32 M V30 23 1 10 33 M V30 24 1 11 34 M V30 25 1 12 13 M V30 26 1 12 14 M V30 27 1 13 22 M V30 28 1 15 16 M V30 29 1 15 20 M V30 30 1 16 17 M V30 31 1 16 35 M V30 32 1 17 18 M V30 33 1 17 36 M V30 34 1 18 19 M V30 35 1 18 37 M V30 36 1 19 20 M V30 37 1 19 38 M V30 38 1 20 21 M V30 39 1 21 39 M V30 40 1 22 30 M V30 END BOND M V30 END CTAB M END [\V3000]

49ecf02bf8720001dc7925b2e903ce88cb617ace8a50d15e691a93c59c96922b

[H]OC1C([H])C([H])C([H])C([H])C1C([H])(N1([H])[K]OC(O)C1([H])C([H])([H])O[H])P(O)(O[H])OC([H])([H])C([H])([H])[H]

[XYZ] 39 K1 P1 H17 C12 N1 O7 C 2.551 1.742 -1.702 C 2.687 1.454 -0.214 O 4.079 1.415 0.147 P 5.096 0.220 0.534 O 4.934 -0.333 1.892 O 4.773 -0.841 -0.652 C 6.738 0.928 0.089 N 6.528 1.538 -1.226 C 7.744 1.779 -2.014 C 8.005 0.544 -2.888 O 9.219 0.641 -3.568 C 7.460 3.000 -2.987 O 6.463 3.708 -2.727 O 8.233 3.098 -3.955 C 7.403 1.855 1.083 C 8.563 1.425 1.731 C 9.284 2.268 2.564 C 8.865 3.580 2.746 C 7.710 4.024 2.126 C 6.969 3.166 1.313 O 5.852 3.701 0.733 K 5.083 1.917 -3.174 H 1.497 1.820 -1.967 H 3.009 0.929 -2.283 H 3.060 2.686 -1.953 H 2.220 0.493 0.028 H 2.221 2.245 0.380 H 4.864 -1.800 -0.611 H 7.383 0.045 -0.040 H 6.108 2.467 -1.068 H 8.620 1.988 -1.378 H 7.134 0.439 -3.601 H 8.046 -0.358 -2.266 H 9.230 1.530 -4.009 H 8.913 0.410 1.566 H 10.179 1.904 3.055 H 9.437 4.252 3.375 H 7.358 5.042 2.257 H 5.118 3.068 0.673[\XYZ]

[V2000] ChemNLP 3D 39 40 0 0 0 0 0 0 0 0999 V2000 2.5506 1.7422 -1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6866 1.4535 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0788 1.4154 0.1465 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0961 0.2197 0.5343 P 0 0 0 0 0 4 0 0 0 0 0 0 4.9341 -0.3332 1.8917 O 0 0 0 0 0 1 0 0 0 0 0 0 4.7729 -0.8412 -0.6525 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7379 0.9280 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5278 1.5384 -1.2256 N 0 0 0 0 0 4 0 0 0 0 0 0 7.7435 1.7792 -2.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0045 0.5444 -2.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2187 0.6408 -3.5682 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4603 3.0003 -2.9868 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4625 3.7080 -2.7267 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2327 3.0984 -3.9554 O 0 0 0 0 0 1 0 0 0 0 0 0 7.4034 1.8555 1.0832 C 0 0 0 0 0 3 0 0 0 0 0 0 8.5631 1.4251 1.7315 C 0 0 0 0 0 3 0 0 0 0 0 0 9.2837 2.2684 2.5638 C 0 0 0 0 0 3 0 0 0 0 0 0 8.8646 3.5802 2.7459 C 0 0 0 0 0 3 0 0 0 0 0 0 7.7097 4.0243 2.1258 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9686 3.1664 1.3129 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8520 3.7008 0.7332 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0828 1.9168 -3.1744 K 0 0 0 0 0 2 0 0 0 0 0 0 1.4968 1.8203 -1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0094 0.9292 -2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0604 2.6855 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2204 0.4932 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 2.2454 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8641 -1.8000 -0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3828 0.0454 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1075 2.4666 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6203 1.9881 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1338 0.4385 -3.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0461 -0.3585 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2299 1.5298 -4.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9132 0.4103 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1788 1.9041 3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4368 4.2517 3.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3577 5.0423 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1181 3.0679 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 2 26 1 0 2 27 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 6 28 1 0 7 8 1 0 7 15 1 0 7 29 1 0 8 9 1 0 8 22 1 0 8 30 1 0 9 10 1 0 9 12 1 0 9 31 1 0 10 11 1 0 10 32 1 0 10 33 1 0 11 34 1 0 12 13 1 0 12 14 1 0 13 22 1 0 15 16 1 0 15 20 1 0 16 17 1 0 16 35 1 0 17 18 1 0 17 36 1 0 18 19 1 0 18 37 1 0 19 20 1 0 19 38 1 0 20 21 1 0 21 39 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 39 40 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.550574 1.742196 -1.701609 0 M V30 2 C 2.686611 1.453517 -0.214457 0 M V30 3 O 4.078825 1.415374 0.146517 0 M V30 4 P 5.096084 0.219722 0.534310 0 VAL=4 M V30 5 O 4.934086 -0.333230 1.891664 0 VAL=1 M V30 6 O 4.772859 -0.841203 -0.652467 0 M V30 7 C 6.737897 0.928042 0.088774 0 M V30 8 N 6.527788 1.538441 -1.225627 0 VAL=4 M V30 9 C 7.743526 1.779201 -2.013596 0 M V30 10 C 8.004507 0.544437 -2.887531 0 M V30 11 O 9.218718 0.640839 -3.568158 0 M V30 12 C 7.460268 3.000256 -2.986781 0 VAL=3 M V30 13 O 6.462514 3.708009 -2.726676 0 M V30 14 O 8.232742 3.098368 -3.955417 0 VAL=1 M V30 15 C 7.403352 1.855459 1.083202 0 VAL=3 M V30 16 C 8.563086 1.425090 1.731453 0 VAL=3 M V30 17 C 9.283695 2.268405 2.563785 0 VAL=3 M V30 18 C 8.864588 3.580237 2.745851 0 VAL=3 M V30 19 C 7.709664 4.024329 2.125753 0 VAL=3 M V30 20 C 6.968620 3.166415 1.312903 0 VAL=3 M V30 21 O 5.852044 3.700797 0.733244 0 M V30 22 K 5.082766 1.916849 -3.174353 0 VAL=2 M V30 23 H 1.496769 1.820303 -1.967256 0 M V30 24 H 3.009381 0.929187 -2.282733 0 M V30 25 H 3.060431 2.685511 -1.952777 0 M V30 26 H 2.220393 0.493249 0.027890 0 M V30 27 H 2.221208 2.245434 0.380083 0 M V30 28 H 4.864128 -1.799956 -0.610799 0 M V30 29 H 7.382797 0.045379 -0.039579 0 M V30 30 H 6.107517 2.466596 -1.068448 0 M V30 31 H 8.620306 1.988113 -1.378415 0 M V30 32 H 7.133787 0.438523 -3.601366 0 M V30 33 H 8.046113 -0.358471 -2.265955 0 M V30 34 H 9.229924 1.529807 -4.008645 0 M V30 35 H 8.913210 0.410291 1.566465 0 M V30 36 H 10.178832 1.904102 3.054951 0 M V30 37 H 9.436753 4.251702 3.374880 0 M V30 38 H 7.357744 5.042325 2.256585 0 M V30 39 H 5.118119 3.067871 0.673475 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 1 25 M V30 5 1 2 3 M V30 6 1 2 26 M V30 7 1 2 27 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 7 M V30 12 1 6 28 M V30 13 1 7 8 M V30 14 1 7 15 M V30 15 1 7 29 M V30 16 1 8 9 M V30 17 1 8 22 M V30 18 1 8 30 M V30 19 1 9 10 M V30 20 1 9 12 M V30 21 1 9 31 M V30 22 1 10 11 M V30 23 1 10 32 M V30 24 1 10 33 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 14 M V30 28 1 13 22 M V30 29 1 15 16 M V30 30 1 15 20 M V30 31 1 16 17 M V30 32 1 16 35 M V30 33 1 17 18 M V30 34 1 17 36 M V30 35 1 18 19 M V30 36 1 18 37 M V30 37 1 19 20 M V30 38 1 19 38 M V30 39 1 20 21 M V30 40 1 21 39 M V30 END BOND M V30 END CTAB M END [\V3000]

f85252d45165f537e7fd7eb4bb66cae56cc82d466c6fba32e2df3acabfc2732b

[H]OC1C([H])C([H])C([H])C([H])C1C([H])(N([H])C1([H])C([H])([H])O([H])[K]23OC12O3)P(O)(O[H])OC([H])([H])C([H])([H])[H]

[XYZ] 39 K1 P1 H17 C12 N1 O7 C 2.952 2.707 0.545 C 3.197 1.215 0.402 O 4.547 1.002 -0.033 P 5.800 0.055 0.215 O 5.896 -0.558 1.553 O 5.730 -1.031 -0.991 C 7.204 1.154 -0.275 N 6.841 2.124 -1.313 C 6.750 1.596 -2.676 C 5.247 1.496 -3.032 O 4.610 2.649 -2.505 C 7.344 2.661 -3.667 O 7.265 2.365 -4.876 O 7.685 3.759 -3.192 C 7.652 1.895 0.962 C 6.970 3.019 1.411 C 7.359 3.676 2.570 C 8.438 3.197 3.300 C 9.133 2.076 2.869 C 8.744 1.425 1.702 O 9.407 0.333 1.231 K 5.464 4.017 -4.348 H 1.912 2.880 0.821 H 3.154 3.213 -0.401 H 3.597 3.130 1.315 H 2.529 0.783 -0.353 H 3.040 0.698 1.356 H 5.773 -1.992 -0.910 H 8.018 0.502 -0.625 H 7.559 2.856 -1.322 H 7.248 0.623 -2.789 H 4.792 0.583 -2.616 H 5.112 1.497 -4.133 H 5.117 2.774 -1.658 H 6.124 3.385 0.836 H 6.819 4.554 2.904 H 8.745 3.697 4.212 H 9.976 1.705 3.439 H 10.105 0.031 1.833[\XYZ]

[V2000] ChemNLP 3D 39 42 0 0 0 0 0 0 0 0999 V2000 2.9520 2.7067 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 1.2153 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 1.0015 -0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8001 0.0549 0.2151 P 0 0 0 0 0 4 0 0 0 0 0 0 5.8957 -0.5581 1.5530 O 0 0 0 0 0 1 0 0 0 0 0 0 5.7302 -1.0308 -0.9913 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2041 1.1540 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8410 2.1242 -1.3125 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7499 1.5960 -2.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2471 1.4958 -3.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6098 2.6488 -2.5052 O 0 0 0 0 0 3 0 0 0 0 0 0 7.3439 2.6605 -3.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2647 2.3652 -4.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6846 3.7595 -3.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6525 1.8952 0.9623 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9698 3.0194 1.4106 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3589 3.6756 2.5702 C 0 0 0 0 0 3 0 0 0 0 0 0 8.4378 3.1970 3.3002 C 0 0 0 0 0 3 0 0 0 0 0 0 9.1329 2.0757 2.8687 C 0 0 0 0 0 3 0 0 0 0 0 0 8.7440 1.4254 1.7016 C 0 0 0 0 0 3 0 0 0 0 0 0 9.4074 0.3329 1.2314 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4643 4.0167 -4.3476 K 0 0 0 0 0 4 0 0 0 0 0 0 1.9122 2.8804 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 3.2133 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 3.1300 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 0.7829 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 0.6981 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7725 -1.9923 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0177 0.5021 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5587 2.8561 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2483 0.6226 -2.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7915 0.5832 -2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1122 1.4973 -4.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1168 2.7743 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1239 3.3852 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8187 4.5535 2.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7447 3.6970 4.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9757 1.7049 3.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1046 0.0311 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 2 26 1 0 2 27 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 6 28 1 0 7 8 1 0 7 15 1 0 7 29 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 12 1 0 9 31 1 0 10 11 1 0 10 32 1 0 10 33 1 0 11 22 1 0 11 34 1 0 12 13 1 0 12 14 1 0 12 22 1 0 13 22 1 0 14 22 1 0 15 16 1 0 15 20 1 0 16 17 1 0 16 35 1 0 17 18 1 0 17 36 1 0 18 19 1 0 18 37 1 0 19 20 1 0 19 38 1 0 20 21 1 0 21 39 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 39 42 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.951989 2.706718 0.544563 0 M V30 2 C 3.197265 1.215305 0.402083 0 M V30 3 O 4.546603 1.001519 -0.033132 0 M V30 4 P 5.800070 0.054921 0.215145 0 VAL=4 M V30 5 O 5.895743 -0.558113 1.553037 0 VAL=1 M V30 6 O 5.730231 -1.030797 -0.991326 0 M V30 7 C 7.204150 1.154044 -0.274889 0 M V30 8 N 6.840993 2.124222 -1.312525 0 M V30 9 C 6.749945 1.595959 -2.676376 0 M V30 10 C 5.247095 1.495830 -3.032370 0 M V30 11 O 4.609798 2.648779 -2.505158 0 VAL=3 M V30 12 C 7.343937 2.660524 -3.667343 0 M V30 13 O 7.264728 2.365201 -4.875966 0 M V30 14 O 7.684629 3.759494 -3.192459 0 M V30 15 C 7.652464 1.895175 0.962254 0 VAL=3 M V30 16 C 6.969807 3.019436 1.410593 0 VAL=3 M V30 17 C 7.358948 3.675603 2.570244 0 VAL=3 M V30 18 C 8.437841 3.197044 3.300231 0 VAL=3 M V30 19 C 9.132919 2.075665 2.868715 0 VAL=3 M V30 20 C 8.743979 1.425412 1.701637 0 VAL=3 M V30 21 O 9.407381 0.332925 1.231444 0 M V30 22 K 5.464299 4.016684 -4.347615 0 VAL=4 M V30 23 H 1.912177 2.880382 0.820503 0 M V30 24 H 3.154232 3.213342 -0.400982 0 M V30 25 H 3.597027 3.129990 1.314998 0 M V30 26 H 2.529437 0.782945 -0.352585 0 M V30 27 H 3.039789 0.698128 1.355821 0 M V30 28 H 5.772534 -1.992304 -0.910029 0 M V30 29 H 8.017657 0.502056 -0.625094 0 M V30 30 H 7.558711 2.856069 -1.321992 0 M V30 31 H 7.248280 0.622584 -2.788849 0 M V30 32 H 4.791526 0.583157 -2.616023 0 M V30 33 H 5.112172 1.497333 -4.133057 0 M V30 34 H 5.116808 2.774273 -1.658007 0 M V30 35 H 6.123940 3.385182 0.835747 0 M V30 36 H 6.818710 4.553516 2.904339 0 M V30 37 H 8.744686 3.697039 4.211674 0 M V30 38 H 9.975739 1.704927 3.439365 0 M V30 39 H 10.104631 0.031111 1.833092 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 1 25 M V30 5 1 2 3 M V30 6 1 2 26 M V30 7 1 2 27 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 7 M V30 12 1 6 28 M V30 13 1 7 8 M V30 14 1 7 15 M V30 15 1 7 29 M V30 16 1 8 9 M V30 17 1 8 30 M V30 18 1 9 10 M V30 19 1 9 12 M V30 20 1 9 31 M V30 21 1 10 11 M V30 22 1 10 32 M V30 23 1 10 33 M V30 24 1 11 22 M V30 25 1 11 34 M V30 26 1 12 13 M V30 27 1 12 14 M V30 28 1 12 22 M V30 29 1 13 22 M V30 30 1 14 22 M V30 31 1 15 16 M V30 32 1 15 20 M V30 33 1 16 17 M V30 34 1 16 35 M V30 35 1 17 18 M V30 36 1 17 36 M V30 37 1 18 19 M V30 38 1 18 37 M V30 39 1 19 20 M V30 40 1 19 38 M V30 41 1 20 21 M V30 42 1 21 39 M V30 END BOND M V30 END CTAB M END [\V3000]

c8abdb4af92ca3f34b0326166e1f71d8827347386a296f1aeb9158055a5fbfef

[H]OC1C([H])C([H])C([H])C([H])C1C1(P(O)(O[H])OC([H])([H])C([H])([H])[H])[H][K]OC(O)C([H])(C([H])([H])O[H])N1[H]

[XYZ] 39 K1 P1 H17 C12 N1 O7 C 6.239 1.058 -4.936 C 7.108 1.902 -4.023 O 7.687 1.078 -3.017 P 8.310 1.197 -1.548 O 9.095 0.007 -1.209 O 9.151 2.596 -1.596 C 6.904 1.666 -0.437 N 6.048 0.496 -0.346 C 4.604 0.774 -0.333 C 4.177 1.808 0.732 O 2.778 1.975 0.729 C 4.159 1.247 -1.776 O 3.895 2.480 -1.878 O 4.095 0.385 -2.646 C 7.349 2.317 0.862 C 7.376 3.709 0.927 C 7.800 4.383 2.063 C 8.198 3.650 3.172 C 8.186 2.265 3.133 C 7.783 1.590 1.980 O 7.763 0.234 1.907 K 5.531 4.013 -1.911 H 5.773 1.696 -5.687 H 5.452 0.563 -4.360 H 6.837 0.303 -5.442 H 6.489 2.697 -3.550 H 7.922 2.379 -4.592 H 10.089 2.731 -1.427 H 6.351 2.420 -1.016 H 6.320 -0.088 0.442 H 4.105 -0.180 -0.133 H 4.679 2.786 0.527 H 4.468 1.477 1.736 H 2.496 2.231 -0.170 H 7.065 4.291 0.044 H 7.828 5.466 2.081 H 8.524 4.157 4.072 H 8.505 1.707 4.004 H 8.206 -0.228 2.630[\XYZ]

[V2000] ChemNLP 3D 39 40 0 0 0 0 0 0 0 0999 V2000 6.2386 1.0580 -4.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 1.9020 -4.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6866 1.0781 -3.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3096 1.1973 -1.5477 P 0 0 0 0 0 4 0 0 0 0 0 0 9.0952 0.0073 -1.2089 O 0 0 0 0 0 1 0 0 0 0 0 0 9.1511 2.5962 -1.5957 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9037 1.6663 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0477 0.4964 -0.3457 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 0.7742 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1769 1.8076 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 1.9748 0.7292 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 1.2474 -1.7757 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8949 2.4796 -1.8776 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 0.3848 -2.6458 O 0 0 0 0 0 1 0 0 0 0 0 0 7.3488 2.3170 0.8616 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3763 3.7093 0.9270 C 0 0 0 0 0 3 0 0 0 0 0 0 7.7995 4.3828 2.0633 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1980 3.6501 3.1721 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1860 2.2647 3.1327 C 0 0 0 0 0 3 0 0 0 0 0 0 7.7833 1.5904 1.9803 C 0 0 0 0 0 3 0 0 0 0 0 0 7.7635 0.2343 1.9069 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5312 4.0128 -1.9110 K 0 0 0 0 0 2 0 0 0 0 0 0 5.7733 1.6959 -5.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4518 0.5628 -4.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8374 0.3033 -5.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4894 2.6966 -3.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9223 2.3789 -4.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0888 2.7311 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3511 2.4196 -1.0155 H 0 0 0 0 0 2 0 0 0 0 0 0 6.3201 -0.0876 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1053 -0.1804 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6790 2.7861 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4679 1.4767 1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 2.2307 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0652 4.2913 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8279 5.4662 2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5245 4.1573 4.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5052 1.7070 4.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2064 -0.2282 2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 2 26 1 0 2 27 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 6 28 1 0 7 8 1 0 7 15 1 0 7 29 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 12 1 0 9 31 1 0 10 11 1 0 10 32 1 0 10 33 1 0 11 34 1 0 12 13 1 0 12 14 1 0 13 22 1 0 15 16 1 0 15 20 1 0 16 17 1 0 16 35 1 0 17 18 1 0 17 36 1 0 18 19 1 0 18 37 1 0 19 20 1 0 19 38 1 0 20 21 1 0 21 39 1 0 22 29 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 39 40 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.238602 1.057985 -4.936349 0 M V30 2 C 7.107673 1.901997 -4.023381 0 M V30 3 O 7.686593 1.078085 -3.016655 0 M V30 4 P 8.309641 1.197319 -1.547669 0 VAL=4 M V30 5 O 9.095157 0.007305 -1.208888 0 VAL=1 M V30 6 O 9.151125 2.596247 -1.595682 0 M V30 7 C 6.903661 1.666312 -0.436897 0 M V30 8 N 6.047672 0.496449 -0.345712 0 M V30 9 C 4.603709 0.774218 -0.332597 0 M V30 10 C 4.176934 1.807594 0.731651 0 M V30 11 O 2.777974 1.974781 0.729195 0 M V30 12 C 4.159196 1.247363 -1.775658 0 VAL=3 M V30 13 O 3.894861 2.479636 -1.877603 0 M V30 14 O 4.095371 0.384796 -2.645823 0 VAL=1 M V30 15 C 7.348829 2.317032 0.861647 0 VAL=3 M V30 16 C 7.376259 3.709326 0.926962 0 VAL=3 M V30 17 C 7.799545 4.382784 2.063339 0 VAL=3 M V30 18 C 8.198004 3.650084 3.172073 0 VAL=3 M V30 19 C 8.186029 2.264678 3.132675 0 VAL=3 M V30 20 C 7.783331 1.590404 1.980270 0 VAL=3 M V30 21 O 7.763453 0.234349 1.906922 0 M V30 22 K 5.531194 4.012805 -1.911036 0 VAL=2 M V30 23 H 5.773339 1.695938 -5.686638 0 M V30 24 H 5.451836 0.562849 -4.360305 0 M V30 25 H 6.837398 0.303309 -5.442295 0 M V30 26 H 6.489368 2.696608 -3.550368 0 M V30 27 H 7.922324 2.378868 -4.591923 0 M V30 28 H 10.088833 2.731069 -1.426731 0 M V30 29 H 6.351073 2.419646 -1.015521 0 VAL=2 M V30 30 H 6.320079 -0.087554 0.442095 0 M V30 31 H 4.105301 -0.180408 -0.132770 0 M V30 32 H 4.678992 2.786070 0.526941 0 M V30 33 H 4.467925 1.476655 1.735668 0 M V30 34 H 2.496157 2.230682 -0.169806 0 M V30 35 H 7.065223 4.291342 0.044075 0 M V30 36 H 7.827859 5.466221 2.080991 0 M V30 37 H 8.524457 4.157299 4.071532 0 M V30 38 H 8.505167 1.706953 4.004188 0 M V30 39 H 8.206378 -0.228186 2.629517 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 1 25 M V30 5 1 2 3 M V30 6 1 2 26 M V30 7 1 2 27 M V30 8 1 3 4 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 4 7 M V30 12 1 6 28 M V30 13 1 7 8 M V30 14 1 7 15 M V30 15 1 7 29 M V30 16 1 8 9 M V30 17 1 8 30 M V30 18 1 9 10 M V30 19 1 9 12 M V30 20 1 9 31 M V30 21 1 10 11 M V30 22 1 10 32 M V30 23 1 10 33 M V30 24 1 11 34 M V30 25 1 12 13 M V30 26 1 12 14 M V30 27 1 13 22 M V30 28 1 15 16 M V30 29 1 15 20 M V30 30 1 16 17 M V30 31 1 16 35 M V30 32 1 17 18 M V30 33 1 17 36 M V30 34 1 18 19 M V30 35 1 18 37 M V30 36 1 19 20 M V30 37 1 19 38 M V30 38 1 20 21 M V30 39 1 21 39 M V30 40 1 22 29 M V30 END BOND M V30 END CTAB M END [\V3000]

90489de17927e57ae4549572d53c44e8b89d191e2dca73ea723dd0a69e098b6c

[H]C1C([H])C(N([H])C(O)C2NNNN2)C(C(O)N([H])[H])C(N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C1[H].[Li]

[XYZ] 40 Li1 H16 C14 N7 O2 N 2.851 1.157 -0.095 C 2.330 -0.071 -0.018 O 1.192 -0.254 0.414 C 3.223 -1.184 -0.480 C 2.947 -1.889 -1.655 N 1.831 -1.566 -2.467 C 0.524 -1.981 -2.301 O -0.267 -1.815 -3.212 C 0.148 -2.563 -1.003 N -1.078 -2.437 -0.497 N -1.031 -3.044 0.676 N 0.185 -3.514 0.874 N 0.947 -3.215 -0.165 C 3.836 -2.854 -2.123 C 4.982 -3.139 -1.398 C 5.251 -2.473 -0.212 C 4.374 -1.498 0.263 N 4.606 -0.775 1.457 C 3.720 -1.189 2.563 C 3.781 -0.148 3.674 C 5.218 0.003 4.175 C 6.140 0.327 2.998 C 6.005 -0.742 1.916 Li 0.111 -1.569 0.909 H 2.279 1.945 0.166 H 3.769 1.328 -0.463 H 2.050 -1.362 -3.436 H 3.622 -3.375 -3.049 H 5.672 -3.896 -1.753 H 6.144 -2.730 0.343 H 4.029 -2.177 2.939 H 2.696 -1.273 2.181 H 3.123 -0.453 4.492 H 3.423 0.811 3.287 H 5.543 -0.930 4.648 H 5.273 0.794 4.927 H 7.179 0.371 3.334 H 5.877 1.305 2.581 H 6.315 -1.718 2.318 H 6.638 -0.492 1.060[\XYZ]

[V2000] ChemNLP 3D 40 41 0 0 0 0 0 0 0 0999 V2000 2.8510 1.1574 -0.0951 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3297 -0.0711 -0.0182 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1921 -0.2540 0.4138 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2232 -1.1841 -0.4800 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9468 -1.8888 -1.6555 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8311 -1.5663 -2.4673 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -1.9805 -2.3010 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2672 -1.8149 -3.2118 O 0 0 0 0 0 1 0 0 0 0 0 0 0.1484 -2.5635 -1.0035 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0783 -2.4367 -0.4971 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.0311 -3.0442 0.6756 N 0 0 0 0 0 2 0 0 0 0 0 0 0.1850 -3.5142 0.8741 N 0 0 0 0 0 2 0 0 0 0 0 0 0.9474 -3.2152 -0.1647 N 0 0 0 0 0 2 0 0 0 0 0 0 3.8357 -2.8544 -2.1229 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9819 -3.1388 -1.3981 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2511 -2.4733 -0.2124 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3741 -1.4983 0.2627 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6064 -0.7751 1.4569 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 -1.1894 2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 -0.1481 3.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2184 0.0028 4.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1397 0.3274 2.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 -0.7416 1.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.5690 0.9093 Li 0 0 0 0 0 15 0 0 0 0 0 0 2.2787 1.9446 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7695 1.3283 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -1.3619 -3.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6224 -3.3752 -3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -3.8955 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1435 -2.7300 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 -2.1769 2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6959 -1.2727 2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1231 -0.4529 4.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 0.8107 3.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5430 -0.9305 4.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2731 0.7944 4.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1795 0.3710 3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8774 1.3046 2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3149 -1.7180 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6382 -0.4921 1.0599 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 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 6 27 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 19 31 1 0 19 32 1 0 20 21 1 0 20 33 1 0 20 34 1 0 21 22 1 0 21 35 1 0 21 36 1 0 22 23 1 0 22 37 1 0 22 38 1 0 23 39 1 0 23 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 41 0 0 0 M V30 BEGIN ATOM M V30 1 N 2.851027 1.157416 -0.095099 0 M V30 2 C 2.329696 -0.071088 -0.018180 0 VAL=3 M V30 3 O 1.192093 -0.254011 0.413764 0 VAL=1 M V30 4 C 3.223238 -1.184111 -0.480029 0 VAL=3 M V30 5 C 2.946769 -1.888757 -1.655461 0 VAL=3 M V30 6 N 1.831060 -1.566344 -2.467301 0 M V30 7 C 0.523851 -1.980504 -2.300998 0 VAL=3 M V30 8 O -0.267202 -1.814909 -3.211844 0 VAL=1 M V30 9 C 0.148397 -2.563488 -1.003461 0 VAL=3 M V30 10 N -1.078324 -2.436749 -0.497133 0 VAL=2 M V30 11 N -1.031057 -3.044167 0.675582 0 VAL=2 M V30 12 N 0.185031 -3.514196 0.874122 0 VAL=2 M V30 13 N 0.947405 -3.215202 -0.164668 0 VAL=2 M V30 14 C 3.835741 -2.854384 -2.122870 0 VAL=3 M V30 15 C 4.981888 -3.138815 -1.398143 0 VAL=3 M V30 16 C 5.251090 -2.473347 -0.212360 0 VAL=3 M V30 17 C 4.374066 -1.498315 0.262673 0 VAL=3 M V30 18 N 4.606381 -0.775134 1.456856 0 M V30 19 C 3.719536 -1.189397 2.562535 0 M V30 20 C 3.781323 -0.148100 3.673898 0 M V30 21 C 5.218354 0.002776 4.175338 0 M V30 22 C 6.139743 0.327366 2.998157 0 M V30 23 C 6.005221 -0.741584 1.915512 0 M V30 24 Li 0.110513 -1.568997 0.909269 0 VAL=-1 M V30 25 H 2.278729 1.944609 0.165563 0 M V30 26 H 3.769474 1.328295 -0.463247 0 M V30 27 H 2.050045 -1.361914 -3.435613 0 M V30 28 H 3.622402 -3.375186 -3.049065 0 M V30 29 H 5.672211 -3.895528 -1.752888 0 M V30 30 H 6.143529 -2.730021 0.343195 0 M V30 31 H 4.028792 -2.176877 2.938529 0 M V30 32 H 2.695871 -1.272726 2.180693 0 M V30 33 H 3.123113 -0.452926 4.491583 0 M V30 34 H 3.422959 0.810741 3.286629 0 M V30 35 H 5.542971 -0.930495 4.647909 0 M V30 36 H 5.273148 0.794417 4.927413 0 M V30 37 H 7.179464 0.371036 3.333838 0 M V30 38 H 5.877444 1.304560 2.581280 0 M V30 39 H 6.314858 -1.717978 2.317523 0 M V30 40 H 6.638248 -0.492061 1.059899 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 17 M V30 8 1 5 6 M V30 9 1 5 14 M V30 10 1 6 7 M V30 11 1 6 27 M V30 12 1 7 8 M V30 13 1 7 9 M V30 14 1 9 10 M V30 15 1 9 13 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 12 13 M V30 19 1 14 15 M V30 20 1 14 28 M V30 21 1 15 16 M V30 22 1 15 29 M V30 23 1 16 17 M V30 24 1 16 30 M V30 25 1 17 18 M V30 26 1 18 19 M V30 27 1 18 23 M V30 28 1 19 20 M V30 29 1 19 31 M V30 30 1 19 32 M V30 31 1 20 21 M V30 32 1 20 33 M V30 33 1 20 34 M V30 34 1 21 22 M V30 35 1 21 35 M V30 36 1 21 36 M V30 37 1 22 23 M V30 38 1 22 37 M V30 39 1 22 38 M V30 40 1 23 39 M V30 41 1 23 40 M V30 END BOND M V30 END CTAB M END [\V3000]

dd2a44ba82ebca61600c835afa942c821165ff4f5d622714e56dd8bb0a90c3f5

[H]C1C([H])C(N([H])C(O)C2NNNN2)C(C(O)N([H])[H])C(N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C1[H].[Li]

[XYZ] 40 Li1 H16 C14 N7 O2 N 1.774 1.044 -0.333 C 2.028 -0.028 0.430 O 1.424 -0.206 1.493 C 3.013 -1.030 -0.075 C 2.838 -1.601 -1.341 N 1.868 -1.087 -2.264 C 0.724 -1.833 -2.578 O 0.242 -1.752 -3.690 C 0.143 -2.581 -1.456 N -0.555 -3.713 -1.492 N -0.896 -3.956 -0.245 N -0.446 -3.002 0.531 N 0.224 -2.119 -0.215 C 3.580 -2.709 -1.733 C 4.501 -3.258 -0.852 C 4.708 -2.696 0.394 C 3.987 -1.565 0.804 N 4.158 -0.998 2.060 C 4.346 0.453 2.166 C 5.827 0.815 2.007 C 6.668 0.105 3.070 C 6.430 -1.405 2.994 C 4.930 -1.707 3.083 Li 0.308 -1.604 1.531 H 1.025 1.659 -0.059 H 2.204 1.177 -1.231 H 2.286 -0.722 -3.116 H 3.421 -3.145 -2.712 H 5.073 -4.132 -1.143 H 5.446 -3.143 1.045 H 3.974 0.778 3.143 H 3.763 0.955 1.393 H 5.940 1.898 2.101 H 6.167 0.524 1.008 H 6.388 0.473 4.063 H 7.727 0.325 2.917 H 6.945 -1.911 3.814 H 6.835 -1.791 2.053 H 4.548 -1.372 4.055 H 4.734 -2.779 3.002[\XYZ]

[V2000] ChemNLP 3D 40 41 0 0 0 0 0 0 0 0999 V2000 1.7740 1.0441 -0.3332 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0282 -0.0278 0.4297 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4239 -0.2058 1.4933 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0131 -1.0298 -0.0751 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8384 -1.6010 -1.3406 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8684 -1.0874 -2.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7236 -1.8329 -2.5778 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2423 -1.7518 -3.6895 O 0 0 0 0 0 1 0 0 0 0 0 0 0.1434 -2.5812 -1.4564 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5546 -3.7132 -1.4921 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.8961 -3.9557 -0.2455 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4456 -3.0020 0.5314 N 0 0 0 0 0 2 0 0 0 0 0 0 0.2241 -2.1192 -0.2148 N 0 0 0 0 0 2 0 0 0 0 0 0 3.5801 -2.7094 -1.7329 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5006 -3.2584 -0.8515 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7077 -2.6958 0.3940 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9872 -1.5653 0.8043 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1584 -0.9977 2.0598 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3464 0.4531 2.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8268 0.8147 2.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 0.1046 3.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4297 -1.4051 2.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9303 -1.7069 3.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3079 -1.6042 1.5306 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.0248 1.6585 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2039 1.1771 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2864 -0.7217 -3.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4209 -3.1447 -2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0727 -4.1320 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 -3.1432 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9738 0.7784 3.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 0.9553 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9404 1.8979 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 0.5236 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3878 0.4728 4.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7275 0.3248 2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9447 -1.9110 3.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8346 -1.7906 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5477 -1.3725 4.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7343 -2.7791 3.0020 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 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 6 27 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 19 31 1 0 19 32 1 0 20 21 1 0 20 33 1 0 20 34 1 0 21 22 1 0 21 35 1 0 21 36 1 0 22 23 1 0 22 37 1 0 22 38 1 0 23 39 1 0 23 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 41 0 0 0 M V30 BEGIN ATOM M V30 1 N 1.774027 1.044118 -0.333207 0 M V30 2 C 2.028243 -0.027846 0.429711 0 VAL=3 M V30 3 O 1.423908 -0.205755 1.493293 0 VAL=1 M V30 4 C 3.013111 -1.029768 -0.075124 0 VAL=3 M V30 5 C 2.838402 -1.600991 -1.340554 0 VAL=3 M V30 6 N 1.868410 -1.087397 -2.264048 0 M V30 7 C 0.723575 -1.832941 -2.577754 0 VAL=3 M V30 8 O 0.242252 -1.751770 -3.689549 0 VAL=1 M V30 9 C 0.143422 -2.581248 -1.456351 0 VAL=3 M V30 10 N -0.554584 -3.713233 -1.492050 0 VAL=2 M V30 11 N -0.896112 -3.955654 -0.245468 0 VAL=2 M V30 12 N -0.445571 -3.002044 0.531417 0 VAL=2 M V30 13 N 0.224089 -2.119190 -0.214834 0 VAL=2 M V30 14 C 3.580092 -2.709373 -1.732900 0 VAL=3 M V30 15 C 4.500567 -3.258417 -0.851516 0 VAL=3 M V30 16 C 4.707729 -2.695758 0.394038 0 VAL=3 M V30 17 C 3.987170 -1.565279 0.804338 0 VAL=3 M V30 18 N 4.158437 -0.997673 2.059820 0 M V30 19 C 4.346374 0.453129 2.165918 0 M V30 20 C 5.826807 0.814731 2.007283 0 M V30 21 C 6.667565 0.104555 3.070078 0 M V30 22 C 6.429732 -1.405102 2.993569 0 M V30 23 C 4.930270 -1.706906 3.083433 0 M V30 24 Li 0.307928 -1.604233 1.530614 0 VAL=-1 M V30 25 H 1.024791 1.658546 -0.058714 0 M V30 26 H 2.203867 1.177126 -1.230874 0 M V30 27 H 2.286376 -0.721738 -3.116420 0 M V30 28 H 3.420893 -3.144726 -2.711583 0 M V30 29 H 5.072716 -4.132015 -1.143200 0 M V30 30 H 5.446232 -3.143223 1.044759 0 M V30 31 H 3.973774 0.778431 3.143364 0 M V30 32 H 3.762514 0.955267 1.392923 0 M V30 33 H 5.940368 1.897898 2.100948 0 M V30 34 H 6.166738 0.523570 1.007711 0 M V30 35 H 6.387833 0.472801 4.062747 0 M V30 36 H 7.727488 0.324798 2.916645 0 M V30 37 H 6.944700 -1.911033 3.814385 0 M V30 38 H 6.834631 -1.790561 2.053354 0 M V30 39 H 4.547663 -1.372454 4.055342 0 M V30 40 H 4.734327 -2.779107 3.002026 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 17 M V30 8 1 5 6 M V30 9 1 5 14 M V30 10 1 6 7 M V30 11 1 6 27 M V30 12 1 7 8 M V30 13 1 7 9 M V30 14 1 9 10 M V30 15 1 9 13 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 12 13 M V30 19 1 14 15 M V30 20 1 14 28 M V30 21 1 15 16 M V30 22 1 15 29 M V30 23 1 16 17 M V30 24 1 16 30 M V30 25 1 17 18 M V30 26 1 18 19 M V30 27 1 18 23 M V30 28 1 19 20 M V30 29 1 19 31 M V30 30 1 19 32 M V30 31 1 20 21 M V30 32 1 20 33 M V30 33 1 20 34 M V30 34 1 21 22 M V30 35 1 21 35 M V30 36 1 21 36 M V30 37 1 22 23 M V30 38 1 22 37 M V30 39 1 22 38 M V30 40 1 23 39 M V30 41 1 23 40 M V30 END BOND M V30 END CTAB M END [\V3000]

14d5501b4c73108643144142cd44e0d5454a4e00d0e7dc56d496ec59142747d1

[H]C1C([H])C(N([H])C(O)C2NNNN2)C(C(O)N([H])[H])C(N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C1[H].[Li]

[XYZ] 40 Li1 H16 C14 N7 O2 N 1.953 -2.025 2.378 C 2.069 -1.442 1.174 O 1.245 -0.602 0.806 C 3.249 -1.902 0.368 C 3.112 -2.364 -0.949 N 1.898 -2.300 -1.658 C 0.652 -2.450 -1.133 O 0.442 -2.988 -0.042 C -0.418 -1.799 -1.869 N -1.424 -1.242 -1.170 N -2.153 -0.624 -2.082 N -1.622 -0.810 -3.263 N -0.513 -1.523 -3.160 C 4.203 -2.892 -1.639 C 5.428 -3.001 -1.003 C 5.591 -2.538 0.291 C 4.526 -1.946 0.977 N 4.665 -1.432 2.272 C 4.288 -0.025 2.481 C 5.456 0.914 2.166 C 6.657 0.576 3.050 C 7.049 -0.886 2.834 C 5.841 -1.799 3.070 Li -0.368 -1.334 0.391 H 1.135 -1.831 2.932 H 2.581 -2.748 2.679 H 1.947 -1.981 -2.617 H 4.071 -3.240 -2.656 H 6.270 -3.439 -1.526 H 6.566 -2.626 0.751 H 3.979 0.093 3.525 H 3.438 0.218 1.840 H 5.137 1.945 2.339 H 5.731 0.816 1.111 H 6.399 0.740 4.102 H 7.500 1.228 2.805 H 7.845 -1.170 3.528 H 7.432 -1.011 1.817 H 5.538 -1.728 4.121 H 6.090 -2.844 2.866[\XYZ]

[V2000] ChemNLP 3D 40 41 0 0 0 0 0 0 0 0999 V2000 1.9529 -2.0245 2.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 -1.4424 1.1740 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2452 -0.6018 0.8056 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2489 -1.9016 0.3681 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1124 -2.3641 -0.9487 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8977 -2.2996 -1.6575 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6516 -2.4500 -1.1330 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4422 -2.9883 -0.0417 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.4177 -1.7993 -1.8693 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4237 -1.2422 -1.1701 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.1525 -0.6239 -2.0820 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.6224 -0.8098 -3.2630 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.5133 -1.5233 -3.1598 N 0 0 0 0 0 2 0 0 0 0 0 0 4.2025 -2.8918 -1.6386 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4276 -3.0005 -1.0032 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5910 -2.5385 0.2915 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5259 -1.9465 0.9771 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6651 -1.4319 2.2718 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2880 -0.0250 2.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4559 0.9140 2.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6575 0.5763 3.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0492 -0.8858 2.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8415 -1.7991 3.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3684 -1.3343 0.3906 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.1354 -1.8310 2.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 -2.7478 2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 -1.9807 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0706 -3.2401 -2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2699 -3.4388 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5659 -2.6257 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 0.0929 3.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 0.2177 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 1.9455 2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7307 0.8157 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3987 0.7401 4.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5004 1.2276 2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8449 -1.1705 3.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4320 -1.0110 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5379 -1.7279 4.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0896 -2.8439 2.8664 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 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 6 27 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 19 31 1 0 19 32 1 0 20 21 1 0 20 33 1 0 20 34 1 0 21 22 1 0 21 35 1 0 21 36 1 0 22 23 1 0 22 37 1 0 22 38 1 0 23 39 1 0 23 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 41 0 0 0 M V30 BEGIN ATOM M V30 1 N 1.952863 -2.024506 2.377961 0 M V30 2 C 2.068928 -1.442447 1.174022 0 VAL=3 M V30 3 O 1.245169 -0.601845 0.805584 0 VAL=1 M V30 4 C 3.248884 -1.901638 0.368060 0 VAL=3 M V30 5 C 3.112421 -2.364072 -0.948712 0 VAL=3 M V30 6 N 1.897692 -2.299553 -1.657513 0 M V30 7 C 0.651600 -2.450024 -1.133021 0 VAL=3 M V30 8 O 0.442238 -2.988316 -0.041667 0 VAL=1 M V30 9 C -0.417733 -1.799274 -1.869341 0 VAL=3 M V30 10 N -1.423728 -1.242246 -1.170121 0 VAL=2 M V30 11 N -2.152530 -0.623902 -2.082046 0 VAL=2 M V30 12 N -1.622396 -0.809824 -3.262954 0 VAL=2 M V30 13 N -0.513304 -1.523340 -3.159791 0 VAL=2 M V30 14 C 4.202535 -2.891769 -1.638643 0 VAL=3 M V30 15 C 5.427620 -3.000518 -1.003222 0 VAL=3 M V30 16 C 5.591026 -2.538491 0.291455 0 VAL=3 M V30 17 C 4.525877 -1.946471 0.977118 0 VAL=3 M V30 18 N 4.665066 -1.431933 2.271805 0 M V30 19 C 4.288041 -0.024975 2.480998 0 M V30 20 C 5.455912 0.913965 2.166010 0 M V30 21 C 6.657458 0.576329 3.049781 0 M V30 22 C 7.049187 -0.885825 2.834059 0 M V30 23 C 5.841469 -1.799098 3.069777 0 M V30 24 Li -0.368448 -1.334271 0.390559 0 VAL=-1 M V30 25 H 1.135390 -1.830998 2.931869 0 M V30 26 H 2.580569 -2.747841 2.678878 0 M V30 27 H 1.947178 -1.980716 -2.616690 0 M V30 28 H 4.070643 -3.240055 -2.655927 0 M V30 29 H 6.269950 -3.438837 -1.525837 0 M V30 30 H 6.565867 -2.625701 0.751039 0 M V30 31 H 3.978620 0.092933 3.524777 0 M V30 32 H 3.438234 0.217678 1.840078 0 M V30 33 H 5.136857 1.945469 2.339302 0 M V30 34 H 5.730689 0.815673 1.110826 0 M V30 35 H 6.398684 0.740134 4.101505 0 M V30 36 H 7.500350 1.227637 2.805289 0 M V30 37 H 7.844875 -1.170455 3.528147 0 M V30 38 H 7.431968 -1.011023 1.817143 0 M V30 39 H 5.537877 -1.727924 4.121064 0 M V30 40 H 6.089580 -2.843917 2.866436 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 17 M V30 8 1 5 6 M V30 9 1 5 14 M V30 10 1 6 7 M V30 11 1 6 27 M V30 12 1 7 8 M V30 13 1 7 9 M V30 14 1 9 10 M V30 15 1 9 13 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 12 13 M V30 19 1 14 15 M V30 20 1 14 28 M V30 21 1 15 16 M V30 22 1 15 29 M V30 23 1 16 17 M V30 24 1 16 30 M V30 25 1 17 18 M V30 26 1 18 19 M V30 27 1 18 23 M V30 28 1 19 20 M V30 29 1 19 31 M V30 30 1 19 32 M V30 31 1 20 21 M V30 32 1 20 33 M V30 33 1 20 34 M V30 34 1 21 22 M V30 35 1 21 35 M V30 36 1 21 36 M V30 37 1 22 23 M V30 38 1 22 37 M V30 39 1 22 38 M V30 40 1 23 39 M V30 41 1 23 40 M V30 END BOND M V30 END CTAB M END [\V3000]

28cae7855a9f73a38476248161cb47ccd9a3488f765e409b3c276442d75287d8

[H]C1C([H])C(N([H])C(O)C2NNNN2)C(C(O)N([H])[H])C(N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C1[H].[Li]

[XYZ] 40 Li1 H16 C14 N7 O2 N 2.216 0.001 0.640 C 1.916 -1.298 0.756 O 0.839 -1.655 1.242 C 2.956 -2.248 0.233 C 2.622 -3.344 -0.581 N 1.286 -3.740 -0.829 C 0.232 -2.886 -0.970 O -0.884 -3.228 -0.554 C 0.435 -1.576 -1.554 N 1.404 -1.109 -2.331 N 1.135 0.175 -2.462 N 0.065 0.489 -1.768 N -0.410 -0.594 -1.189 C 3.614 -4.145 -1.141 C 4.948 -3.862 -0.902 C 5.302 -2.813 -0.071 C 4.319 -2.016 0.521 N 4.646 -0.978 1.413 C 4.135 -1.173 2.785 C 4.138 0.163 3.519 C 5.555 0.737 3.561 C 6.118 0.822 2.140 C 6.049 -0.538 1.447 Li -0.809 -1.619 0.384 H 1.528 0.693 0.889 H 3.077 0.305 0.220 H 1.027 -4.644 -0.449 H 3.327 -4.983 -1.765 H 5.719 -4.478 -1.350 H 6.350 -2.638 0.133 H 4.766 -1.906 3.311 H 3.120 -1.571 2.731 H 3.757 0.017 4.533 H 3.468 0.855 3.000 H 6.193 0.090 4.172 H 5.545 1.730 4.019 H 7.158 1.156 2.165 H 5.542 1.549 1.559 H 6.678 -1.268 1.979 H 6.407 -0.442 0.419[\XYZ]

[V2000] ChemNLP 3D 40 41 0 0 0 0 0 0 0 0999 V2000 2.2160 0.0014 0.6395 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9161 -1.2977 0.7561 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8389 -1.6553 1.2424 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9556 -2.2479 0.2327 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6223 -3.3436 -0.5805 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2860 -3.7398 -0.8286 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2321 -2.8863 -0.9696 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8845 -3.2275 -0.5541 O 0 0 0 0 0 1 0 0 0 0 0 0 0.4347 -1.5757 -1.5544 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4038 -1.1089 -2.3313 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1345 0.1754 -2.4619 N 0 0 0 0 0 2 0 0 0 0 0 0 0.0647 0.4886 -1.7680 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.4101 -0.5942 -1.1887 N 0 0 0 0 0 2 0 0 0 0 0 0 3.6138 -4.1447 -1.1406 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9481 -3.8619 -0.9021 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3019 -2.8129 -0.0706 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3191 -2.0165 0.5209 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6464 -0.9780 1.4126 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1354 -1.1730 2.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1384 0.1625 3.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5552 0.7375 3.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1177 0.8218 2.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0491 -0.5385 1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8093 -1.6187 0.3841 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.5283 0.6926 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 0.3048 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 -4.6441 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3274 -4.9827 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7192 -4.4783 -1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3501 -2.6384 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7655 -1.9058 3.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 -1.5709 2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7567 0.0165 4.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 0.8553 2.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1928 0.0902 4.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5448 1.7302 4.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1584 1.1557 2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5418 1.5490 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6781 -1.2676 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4070 -0.4415 0.4193 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 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 6 27 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 19 31 1 0 19 32 1 0 20 21 1 0 20 33 1 0 20 34 1 0 21 22 1 0 21 35 1 0 21 36 1 0 22 23 1 0 22 37 1 0 22 38 1 0 23 39 1 0 23 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 41 0 0 0 M V30 BEGIN ATOM M V30 1 N 2.216005 0.001363 0.639516 0 M V30 2 C 1.916051 -1.297714 0.756062 0 VAL=3 M V30 3 O 0.838875 -1.655295 1.242360 0 VAL=1 M V30 4 C 2.955598 -2.247880 0.232727 0 VAL=3 M V30 5 C 2.622275 -3.343626 -0.580515 0 VAL=3 M V30 6 N 1.286029 -3.739818 -0.828589 0 M V30 7 C 0.232083 -2.886312 -0.969608 0 VAL=3 M V30 8 O -0.884455 -3.227535 -0.554113 0 VAL=1 M V30 9 C 0.434713 -1.575743 -1.554426 0 VAL=3 M V30 10 N 1.403845 -1.108898 -2.331301 0 VAL=2 M V30 11 N 1.134534 0.175359 -2.461864 0 VAL=2 M V30 12 N 0.064702 0.488625 -1.768019 0 VAL=2 M V30 13 N -0.410149 -0.594153 -1.188705 0 VAL=2 M V30 14 C 3.613784 -4.144717 -1.140648 0 VAL=3 M V30 15 C 4.948096 -3.861924 -0.902091 0 VAL=3 M V30 16 C 5.301872 -2.812912 -0.070559 0 VAL=3 M V30 17 C 4.319098 -2.016488 0.520875 0 VAL=3 M V30 18 N 4.646437 -0.978038 1.412615 0 M V30 19 C 4.135395 -1.173012 2.784966 0 M V30 20 C 4.138388 0.162537 3.519111 0 M V30 21 C 5.555177 0.737497 3.560653 0 M V30 22 C 6.117711 0.821823 2.140399 0 M V30 23 C 6.049120 -0.538478 1.447217 0 M V30 24 Li -0.809340 -1.618704 0.384095 0 VAL=-1 M V30 25 H 1.528269 0.692601 0.888731 0 M V30 26 H 3.077025 0.304777 0.219536 0 M V30 27 H 1.026934 -4.644095 -0.448615 0 M V30 28 H 3.327432 -4.982695 -1.764852 0 M V30 29 H 5.719212 -4.478270 -1.350191 0 M V30 30 H 6.350093 -2.638408 0.133228 0 M V30 31 H 4.765512 -1.905827 3.310544 0 M V30 32 H 3.119647 -1.570936 2.731029 0 M V30 33 H 3.756684 0.016507 4.532909 0 M V30 34 H 3.467717 0.855259 2.999635 0 M V30 35 H 6.192763 0.090165 4.171638 0 M V30 36 H 5.544815 1.730229 4.019210 0 M V30 37 H 7.158402 1.155700 2.165330 0 M V30 38 H 5.541822 1.549030 1.559237 0 M V30 39 H 6.678090 -1.267616 1.979159 0 M V30 40 H 6.406991 -0.441531 0.419339 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 17 M V30 8 1 5 6 M V30 9 1 5 14 M V30 10 1 6 7 M V30 11 1 6 27 M V30 12 1 7 8 M V30 13 1 7 9 M V30 14 1 9 10 M V30 15 1 9 13 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 12 13 M V30 19 1 14 15 M V30 20 1 14 28 M V30 21 1 15 16 M V30 22 1 15 29 M V30 23 1 16 17 M V30 24 1 16 30 M V30 25 1 17 18 M V30 26 1 18 19 M V30 27 1 18 23 M V30 28 1 19 20 M V30 29 1 19 31 M V30 30 1 19 32 M V30 31 1 20 21 M V30 32 1 20 33 M V30 33 1 20 34 M V30 34 1 21 22 M V30 35 1 21 35 M V30 36 1 21 36 M V30 37 1 22 23 M V30 38 1 22 37 M V30 39 1 22 38 M V30 40 1 23 39 M V30 41 1 23 40 M V30 END BOND M V30 END CTAB M END [\V3000]

d228db57495a63fe62054b5e43f582f669797a5ba21fde9cecb6df551bba1c1a

[H]C1C([H])C2C(C(N([H])[H])O[K]345N6C(C(O)N2[H])N3N4N65)C(N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C1[H]

[XYZ] 40 K1 H16 C14 N7 O2 N 3.257 0.409 -2.115 C 2.815 -0.114 -0.953 O 1.619 -0.218 -0.714 C 3.914 -0.569 -0.029 C 4.058 -1.951 0.174 N 3.063 -2.841 -0.298 C 1.834 -3.083 0.280 O 1.088 -3.896 -0.238 C 1.513 -2.364 1.526 N 2.397 -1.871 2.398 N 1.666 -1.368 3.385 N 0.383 -1.531 3.107 N 0.262 -2.156 1.945 C 5.192 -2.470 0.787 C 6.181 -1.597 1.211 C 6.016 -0.227 1.101 C 4.862 0.321 0.522 N 4.671 1.711 0.420 C 5.669 2.596 1.042 C 5.513 2.648 2.568 C 4.097 3.085 2.950 C 3.078 2.202 2.234 C 3.335 2.243 0.724 K 1.122 0.218 1.640 H 2.580 0.641 -2.823 H 4.232 0.417 -2.357 H 3.322 -3.508 -1.012 H 5.286 -3.538 0.936 H 7.082 -1.988 1.668 H 6.812 0.407 1.468 H 5.511 3.595 0.623 H 6.672 2.277 0.753 H 6.242 3.350 2.976 H 5.714 1.663 3.000 H 3.938 4.129 2.662 H 3.964 3.011 4.034 H 2.047 2.543 2.431 H 3.170 1.157 2.583 H 3.295 3.276 0.358 H 2.564 1.669 0.206[\XYZ]

[V2000] ChemNLP 3D 40 46 0 0 0 0 0 0 0 0999 V2000 3.2574 0.4085 -2.1147 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 -0.1141 -0.9529 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6185 -0.2178 -0.7139 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -0.5693 -0.0295 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0576 -1.9508 0.1743 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0627 -2.8407 -0.2975 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8341 -3.0832 0.2804 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0881 -3.8956 -0.2375 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5129 -2.3639 1.5261 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3967 -1.8711 2.3982 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 -1.3684 3.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 -1.5306 3.1074 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2615 -2.1564 1.9449 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -2.4701 0.7873 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1810 -1.5970 1.2107 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0160 -0.2268 1.1014 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8624 0.3215 0.5223 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6712 1.7112 0.4203 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6693 2.5958 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5133 2.6478 2.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0969 3.0850 2.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0776 2.2018 2.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3346 2.2430 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 0.2177 1.6395 K 0 0 0 0 0 5 0 0 0 0 0 0 2.5804 0.6413 -2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2319 0.4173 -2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 -3.5076 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2859 -3.5385 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0823 -1.9881 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8124 0.4074 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5110 3.5950 0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6716 2.2772 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2423 3.3501 2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7139 1.6628 3.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 4.1295 2.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9636 3.0109 4.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0467 2.5426 2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1699 1.1567 2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2954 3.2761 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5636 1.6693 0.2061 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 3 24 1 0 4 5 1 0 4 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 6 27 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 10 24 1 0 11 12 1 0 11 24 1 0 12 13 1 0 12 24 1 0 13 24 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 19 31 1 0 19 32 1 0 20 21 1 0 20 33 1 0 20 34 1 0 21 22 1 0 21 35 1 0 21 36 1 0 22 23 1 0 22 37 1 0 22 38 1 0 23 39 1 0 23 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 46 0 0 0 M V30 BEGIN ATOM M V30 1 N 3.257358 0.408503 -2.114705 0 M V30 2 C 2.814949 -0.114075 -0.952946 0 VAL=3 M V30 3 O 1.618532 -0.217840 -0.713928 0 M V30 4 C 3.913662 -0.569347 -0.029464 0 VAL=3 M V30 5 C 4.057588 -1.950776 0.174337 0 VAL=3 M V30 6 N 3.062747 -2.840672 -0.297511 0 M V30 7 C 1.834061 -3.083196 0.280368 0 VAL=3 M V30 8 O 1.088098 -3.895601 -0.237539 0 VAL=1 M V30 9 C 1.512948 -2.363946 1.526067 0 VAL=3 M V30 10 N 2.396743 -1.871056 2.398158 0 M V30 11 N 1.665557 -1.368357 3.385016 0 M V30 12 N 0.383024 -1.530642 3.107449 0 M V30 13 N 0.261529 -2.156447 1.944871 0 M V30 14 C 5.191678 -2.470064 0.787298 0 VAL=3 M V30 15 C 6.180992 -1.596970 1.210719 0 VAL=3 M V30 16 C 6.016007 -0.226759 1.101414 0 VAL=3 M V30 17 C 4.862383 0.321477 0.522318 0 VAL=3 M V30 18 N 4.671183 1.711219 0.420281 0 M V30 19 C 5.669322 2.595771 1.041986 0 M V30 20 C 5.513269 2.647754 2.567708 0 M V30 21 C 4.096863 3.084972 2.950498 0 M V30 22 C 3.077633 2.201772 2.233770 0 M V30 23 C 3.334590 2.243004 0.723606 0 M V30 24 K 1.122103 0.217747 1.639521 0 VAL=5 M V30 25 H 2.580433 0.641334 -2.823266 0 M V30 26 H 4.231889 0.417256 -2.356533 0 M V30 27 H 3.321557 -3.507588 -1.012055 0 M V30 28 H 5.285897 -3.538494 0.935562 0 M V30 29 H 7.082296 -1.988132 1.668366 0 M V30 30 H 6.812418 0.407446 1.467526 0 M V30 31 H 5.511042 3.594959 0.622898 0 M V30 32 H 6.671571 2.277155 0.753499 0 M V30 33 H 6.242316 3.350139 2.975969 0 M V30 34 H 5.713907 1.662827 3.000432 0 M V30 35 H 3.937557 4.129489 2.661726 0 M V30 36 H 3.963635 3.010892 4.033884 0 M V30 37 H 2.046725 2.542595 2.430524 0 M V30 38 H 3.169920 1.156665 2.582938 0 M V30 39 H 3.295421 3.276077 0.358199 0 M V30 40 H 2.563598 1.669310 0.206140 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 3 24 M V30 7 1 4 5 M V30 8 1 4 17 M V30 9 1 5 6 M V30 10 1 5 14 M V30 11 1 6 7 M V30 12 1 6 27 M V30 13 1 7 8 M V30 14 1 7 9 M V30 15 1 9 10 M V30 16 1 9 13 M V30 17 1 10 11 M V30 18 1 10 24 M V30 19 1 11 12 M V30 20 1 11 24 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 24 M V30 24 1 14 15 M V30 25 1 14 28 M V30 26 1 15 16 M V30 27 1 15 29 M V30 28 1 16 17 M V30 29 1 16 30 M V30 30 1 17 18 M V30 31 1 18 19 M V30 32 1 18 23 M V30 33 1 19 20 M V30 34 1 19 31 M V30 35 1 19 32 M V30 36 1 20 21 M V30 37 1 20 33 M V30 38 1 20 34 M V30 39 1 21 22 M V30 40 1 21 35 M V30 41 1 21 36 M V30 42 1 22 23 M V30 43 1 22 37 M V30 44 1 22 38 M V30 45 1 23 39 M V30 46 1 23 40 M V30 END BOND M V30 END CTAB M END [\V3000]

be036fa6e3203952ba7717aad529d602070a30af44abdc44221eff105b09e976

[H]C1C([H])C2C(C(N([H])[H])O[K]3N4NC(NN43)C(O)N2[H])C(N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C1[H]

[XYZ] 40 K1 H16 C14 N7 O2 N 2.480 -0.669 -1.800 C 2.662 -0.227 -0.540 O 1.920 0.620 -0.064 C 3.859 -0.808 0.170 C 4.134 -2.185 0.119 N 3.137 -3.042 -0.357 C 1.809 -3.013 0.081 O 0.968 -3.621 -0.550 C 1.549 -2.326 1.358 N 0.360 -1.843 1.729 N 0.508 -1.494 2.997 N 1.746 -1.761 3.385 N 2.426 -2.263 2.367 C 5.351 -2.682 0.579 C 6.258 -1.820 1.177 C 5.937 -0.482 1.373 C 4.735 0.023 0.883 N 4.329 1.380 1.104 C 4.484 1.809 2.505 C 3.657 3.081 2.670 C 4.191 4.166 1.731 C 4.227 3.657 0.287 C 4.997 2.341 0.205 K 1.880 0.334 2.259 H 1.712 -0.290 -2.330 H 3.089 -1.334 -2.241 H 3.392 -3.859 -0.892 H 5.569 -3.740 0.496 H 7.211 -2.199 1.530 H 6.628 0.165 1.900 H 5.538 2.000 2.761 H 4.088 1.007 3.153 H 3.700 3.427 3.708 H 2.604 2.841 2.418 H 5.202 4.441 2.049 H 3.565 5.059 1.796 H 4.693 4.402 -0.364 H 3.202 3.487 -0.067 H 6.049 2.478 0.497 H 4.964 1.935 -0.810[\XYZ]

[V2000] ChemNLP 3D 40 44 0 0 0 0 0 0 0 0999 V2000 2.4801 -0.6690 -1.8002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 -0.2271 -0.5400 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9199 0.6199 -0.0636 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8588 -0.8075 0.1698 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1336 -2.1846 0.1187 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1370 -3.0416 -0.3574 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 -3.0125 0.0809 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9683 -3.6208 -0.5501 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5490 -2.3257 1.3580 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3604 -1.8428 1.7295 N 0 0 0 0 0 2 0 0 0 0 0 0 0.5083 -1.4943 2.9966 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 -1.7613 3.3854 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 -2.2630 2.3675 N 0 0 0 0 0 2 0 0 0 0 0 0 5.3511 -2.6817 0.5794 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2577 -1.8199 1.1774 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9371 -0.4824 1.3729 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7351 0.0230 0.8834 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3289 1.3801 1.1043 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 1.8086 2.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 3.0813 2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 4.1662 1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2269 3.6567 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9968 2.3408 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8797 0.3344 2.2590 K 0 0 0 0 0 3 0 0 0 0 0 0 1.7119 -0.2897 -2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0887 -1.3339 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 -3.8594 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 -3.7398 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2105 -2.1990 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6279 0.1654 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5378 1.9996 2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 1.0075 3.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6995 3.4273 3.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 2.8409 2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2021 4.4407 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5646 5.0591 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6932 4.4018 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2019 3.4872 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0490 2.4776 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 1.9353 -0.8096 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 3 24 1 0 4 5 1 0 4 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 6 27 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 11 24 1 0 12 13 1 0 12 24 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 19 31 1 0 19 32 1 0 20 21 1 0 20 33 1 0 20 34 1 0 21 22 1 0 21 35 1 0 21 36 1 0 22 23 1 0 22 37 1 0 22 38 1 0 23 39 1 0 23 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 44 0 0 0 M V30 BEGIN ATOM M V30 1 N 2.480104 -0.669043 -1.800169 0 M V30 2 C 2.661609 -0.227138 -0.539957 0 VAL=3 M V30 3 O 1.919934 0.619878 -0.063643 0 M V30 4 C 3.858753 -0.807534 0.169799 0 VAL=3 M V30 5 C 4.133571 -2.184619 0.118743 0 VAL=3 M V30 6 N 3.136982 -3.041635 -0.357410 0 M V30 7 C 1.809045 -3.012544 0.080910 0 VAL=3 M V30 8 O 0.968264 -3.620841 -0.550093 0 VAL=1 M V30 9 C 1.548972 -2.325690 1.357996 0 VAL=3 M V30 10 N 0.360427 -1.842814 1.729480 0 VAL=2 M V30 11 N 0.508255 -1.494277 2.996633 0 M V30 12 N 1.745765 -1.761300 3.385428 0 M V30 13 N 2.426351 -2.263017 2.367458 0 VAL=2 M V30 14 C 5.351082 -2.681685 0.579412 0 VAL=3 M V30 15 C 6.257677 -1.819892 1.177351 0 VAL=3 M V30 16 C 5.937127 -0.482422 1.372901 0 VAL=3 M V30 17 C 4.735100 0.022971 0.883384 0 VAL=3 M V30 18 N 4.328906 1.380050 1.104323 0 M V30 19 C 4.483711 1.808574 2.504531 0 M V30 20 C 3.657009 3.081306 2.670094 0 M V30 21 C 4.190794 4.166200 1.730807 0 M V30 22 C 4.226858 3.656711 0.287158 0 M V30 23 C 4.996773 2.340817 0.205144 0 M V30 24 K 1.879749 0.334414 2.259010 0 VAL=3 M V30 25 H 1.711892 -0.289718 -2.330015 0 M V30 26 H 3.088695 -1.333926 -2.240527 0 M V30 27 H 3.391577 -3.859353 -0.891870 0 M V30 28 H 5.568593 -3.739840 0.495727 0 M V30 29 H 7.210511 -2.199006 1.529717 0 M V30 30 H 6.627865 0.165376 1.900167 0 M V30 31 H 5.537848 1.999561 2.761050 0 M V30 32 H 4.088248 1.007479 3.153417 0 M V30 33 H 3.699521 3.427336 3.708228 0 M V30 34 H 2.604010 2.840869 2.417528 0 M V30 35 H 5.202073 4.440748 2.049274 0 M V30 36 H 3.564572 5.059111 1.796441 0 M V30 37 H 4.693158 4.401800 -0.363564 0 M V30 38 H 3.201890 3.487202 -0.066894 0 M V30 39 H 6.049049 2.477584 0.497292 0 M V30 40 H 4.963857 1.935329 -0.809569 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 3 24 M V30 7 1 4 5 M V30 8 1 4 17 M V30 9 1 5 6 M V30 10 1 5 14 M V30 11 1 6 7 M V30 12 1 6 27 M V30 13 1 7 8 M V30 14 1 7 9 M V30 15 1 9 10 M V30 16 1 9 13 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 11 24 M V30 20 1 12 13 M V30 21 1 12 24 M V30 22 1 14 15 M V30 23 1 14 28 M V30 24 1 15 16 M V30 25 1 15 29 M V30 26 1 16 17 M V30 27 1 16 30 M V30 28 1 17 18 M V30 29 1 18 19 M V30 30 1 18 23 M V30 31 1 19 20 M V30 32 1 19 31 M V30 33 1 19 32 M V30 34 1 20 21 M V30 35 1 20 33 M V30 36 1 20 34 M V30 37 1 21 22 M V30 38 1 21 35 M V30 39 1 21 36 M V30 40 1 22 23 M V30 41 1 22 37 M V30 42 1 22 38 M V30 43 1 23 39 M V30 44 1 23 40 M V30 END BOND M V30 END CTAB M END [\V3000]

4f30fa9c370745e322c118d34a750186966b35e825815d61e5c5485b8f727686

[H]C1C([H])C2C(C(N([H])[H])O[K]3N4NC(NN43)C(O)N2[H])C(N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C1[H]

[XYZ] 40 K1 H16 C14 N7 O2 N 2.474 -0.775 -1.789 C 2.707 -0.238 -0.573 O 2.027 0.699 -0.172 C 3.890 -0.810 0.157 C 4.154 -2.191 0.126 N 3.158 -3.067 -0.331 C 1.849 -3.121 0.153 O 1.069 -3.892 -0.375 C 1.517 -2.306 1.336 N 0.297 -1.832 1.609 N 0.376 -1.371 2.848 N 1.599 -1.565 3.314 N 2.342 -2.132 2.375 C 5.375 -2.700 0.562 C 6.319 -1.831 1.085 C 6.011 -0.492 1.284 C 4.788 0.023 0.859 N 4.390 1.349 1.192 C 4.929 1.836 2.473 C 4.043 3.005 2.903 C 4.178 4.131 1.880 C 3.800 3.610 0.490 C 4.609 2.360 0.137 K 1.700 0.487 2.128 H 1.687 -0.429 -2.314 H 2.980 -1.563 -2.152 H 3.445 -3.917 -0.798 H 5.571 -3.764 0.511 H 7.288 -2.208 1.389 H 6.737 0.151 1.763 H 5.971 2.176 2.380 H 4.877 1.024 3.210 H 4.322 3.350 3.902 H 2.991 2.649 2.935 H 5.219 4.480 1.870 H 3.543 4.978 2.152 H 3.974 4.381 -0.263 H 2.729 3.356 0.476 H 5.680 2.603 0.061 H 4.271 1.950 -0.817[\XYZ]

[V2000] ChemNLP 3D 40 44 0 0 0 0 0 0 0 0999 V2000 2.4735 -0.7754 -1.7892 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7074 -0.2383 -0.5731 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0274 0.6989 -0.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8903 -0.8099 0.1574 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1538 -2.1911 0.1256 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1581 -3.0668 -0.3309 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8491 -3.1213 0.1526 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0691 -3.8923 -0.3752 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5168 -2.3057 1.3361 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2973 -1.8322 1.6088 N 0 0 0 0 0 2 0 0 0 0 0 0 0.3765 -1.3711 2.8480 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 -1.5647 3.3137 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3423 -2.1317 2.3750 N 0 0 0 0 0 2 0 0 0 0 0 0 5.3750 -2.7000 0.5617 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3191 -1.8308 1.0854 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0111 -0.4920 1.2840 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7878 0.0232 0.8586 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3895 1.3492 1.1917 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 1.8360 2.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0435 3.0045 2.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1783 4.1306 1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7999 3.6102 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 2.3600 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 0.4872 2.1280 K 0 0 0 0 0 3 0 0 0 0 0 0 1.6872 -0.4294 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 -1.5633 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 -3.9166 -0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5711 -3.7636 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2885 -2.2080 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7374 0.1511 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 2.1757 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8766 1.0237 3.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3221 3.3500 3.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 2.6489 2.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2187 4.4799 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5435 4.9781 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9743 4.3808 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 3.3561 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6800 2.6026 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2707 1.9502 -0.8170 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 3 24 1 0 4 5 1 0 4 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 6 27 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 11 24 1 0 12 13 1 0 12 24 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 19 31 1 0 19 32 1 0 20 21 1 0 20 33 1 0 20 34 1 0 21 22 1 0 21 35 1 0 21 36 1 0 22 23 1 0 22 37 1 0 22 38 1 0 23 39 1 0 23 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 44 0 0 0 M V30 BEGIN ATOM M V30 1 N 2.473539 -0.775364 -1.789195 0 M V30 2 C 2.707408 -0.238307 -0.573096 0 VAL=3 M V30 3 O 2.027371 0.698917 -0.172011 0 M V30 4 C 3.890318 -0.809869 0.157450 0 VAL=3 M V30 5 C 4.153750 -2.191078 0.125647 0 VAL=3 M V30 6 N 3.158104 -3.066824 -0.330856 0 M V30 7 C 1.849060 -3.121310 0.152628 0 VAL=3 M V30 8 O 1.069091 -3.892270 -0.375205 0 VAL=1 M V30 9 C 1.516802 -2.305674 1.336092 0 VAL=3 M V30 10 N 0.297297 -1.832210 1.608847 0 VAL=2 M V30 11 N 0.376471 -1.371102 2.848014 0 M V30 12 N 1.598936 -1.564652 3.313661 0 M V30 13 N 2.342309 -2.131746 2.374973 0 VAL=2 M V30 14 C 5.375046 -2.700040 0.561738 0 VAL=3 M V30 15 C 6.319101 -1.830847 1.085437 0 VAL=3 M V30 16 C 6.011148 -0.492035 1.284011 0 VAL=3 M V30 17 C 4.787762 0.023208 0.858644 0 VAL=3 M V30 18 N 4.389544 1.349190 1.191743 0 M V30 19 C 4.929034 1.835986 2.473476 0 M V30 20 C 4.043486 3.004526 2.903111 0 M V30 21 C 4.178333 4.130574 1.879688 0 M V30 22 C 3.799885 3.610159 0.489559 0 M V30 23 C 4.608930 2.360029 0.136977 0 M V30 24 K 1.700094 0.487207 2.127961 0 VAL=3 M V30 25 H 1.687214 -0.429389 -2.313519 0 M V30 26 H 2.980031 -1.563312 -2.151680 0 M V30 27 H 3.445230 -3.916551 -0.798438 0 M V30 28 H 5.571052 -3.763582 0.510919 0 M V30 29 H 7.288465 -2.207961 1.389096 0 M V30 30 H 6.737393 0.151122 1.762696 0 M V30 31 H 5.970813 2.175729 2.380422 0 M V30 32 H 4.876638 1.023734 3.210110 0 M V30 33 H 4.322132 3.349967 3.901861 0 M V30 34 H 2.990618 2.648906 2.935325 0 M V30 35 H 5.218723 4.479871 1.869586 0 M V30 36 H 3.543474 4.978055 2.151571 0 M V30 37 H 3.974339 4.380792 -0.263108 0 M V30 38 H 2.729111 3.356121 0.476409 0 M V30 39 H 5.679970 2.602593 0.060559 0 M V30 40 H 4.270666 1.950151 -0.816993 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 3 24 M V30 7 1 4 5 M V30 8 1 4 17 M V30 9 1 5 6 M V30 10 1 5 14 M V30 11 1 6 7 M V30 12 1 6 27 M V30 13 1 7 8 M V30 14 1 7 9 M V30 15 1 9 10 M V30 16 1 9 13 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 11 24 M V30 20 1 12 13 M V30 21 1 12 24 M V30 22 1 14 15 M V30 23 1 14 28 M V30 24 1 15 16 M V30 25 1 15 29 M V30 26 1 16 17 M V30 27 1 16 30 M V30 28 1 17 18 M V30 29 1 18 19 M V30 30 1 18 23 M V30 31 1 19 20 M V30 32 1 19 31 M V30 33 1 19 32 M V30 34 1 20 21 M V30 35 1 20 33 M V30 36 1 20 34 M V30 37 1 21 22 M V30 38 1 21 35 M V30 39 1 21 36 M V30 40 1 22 23 M V30 41 1 22 37 M V30 42 1 22 38 M V30 43 1 23 39 M V30 44 1 23 40 M V30 END BOND M V30 END CTAB M END [\V3000]

a5f747b7db52c5ea347abd7e7fc005d0b9f482c9492df0434092495936f1c754

[H]C1C([H])C2C(C(N([H])[H])O[K]3456N7N3N4C5(C(O)N2[H])N76)C(N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C1[H]

[XYZ] 40 K1 H16 C14 N7 O2 N 2.163 1.263 2.603 C 2.363 0.562 1.469 O 1.394 0.294 0.749 C 3.743 0.041 1.261 C 3.919 -1.255 0.733 N 2.841 -1.924 0.143 C 2.481 -3.220 0.464 O 3.201 -3.991 1.062 C 1.085 -3.472 0.033 N 0.565 -2.973 -1.088 N -0.746 -3.217 -0.983 N -0.995 -3.786 0.171 N 0.143 -3.957 0.842 C 5.144 -1.906 0.823 C 6.204 -1.275 1.454 C 6.085 0.032 1.897 C 4.880 0.725 1.761 N 4.733 2.065 2.150 C 4.240 2.983 1.109 C 5.393 3.463 0.221 C 6.429 4.199 1.067 C 6.943 3.260 2.164 C 5.774 2.693 2.974 K -0.380 -1.428 0.589 H 1.253 1.667 2.753 H 2.929 1.539 3.193 H 2.086 -1.336 -0.207 H 5.255 -2.904 0.423 H 7.150 -1.794 1.572 H 6.948 0.512 2.338 H 3.760 3.834 1.603 H 3.492 2.465 0.504 H 4.995 4.123 -0.552 H 5.855 2.602 -0.270 H 5.973 5.085 1.524 H 7.264 4.532 0.445 H 7.608 3.801 2.845 H 7.522 2.453 1.706 H 5.291 3.512 3.519 H 6.121 1.963 3.711[\XYZ]

[V2000] ChemNLP 3D 40 47 0 0 0 0 0 0 0 0999 V2000 2.1626 1.2626 2.6031 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 0.5620 1.4692 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3938 0.2944 0.7487 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7432 0.0414 1.2609 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9187 -1.2553 0.7328 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8407 -1.9240 0.1426 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4808 -3.2200 0.4645 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2006 -3.9907 1.0617 O 0 0 0 0 0 1 0 0 0 0 0 0 1.0853 -3.4715 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 -2.9727 -1.0878 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 -3.2170 -0.9831 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 -3.7865 0.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 -3.9573 0.8419 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1445 -1.9057 0.8231 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2043 -1.2749 1.4536 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0852 0.0324 1.8972 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8801 0.7253 1.7611 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7331 2.0650 2.1505 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2404 2.9833 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3928 3.4631 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4293 4.1986 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9427 3.2600 2.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7739 2.6926 2.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 -1.4284 0.5891 K 0 0 0 0 0 6 0 0 0 0 0 0 1.2534 1.6671 2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 1.5392 3.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 -1.3364 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2551 -2.9043 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1505 -1.7941 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9481 0.5118 2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 3.8345 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4923 2.4654 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9953 4.1232 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 2.6019 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9728 5.0851 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2642 4.5323 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6076 3.8014 2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5218 2.4530 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2907 3.5125 3.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 1.9625 3.7105 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 3 24 1 0 4 5 1 0 4 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 6 27 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 13 1 0 9 24 1 0 10 11 1 0 10 24 1 0 11 12 1 0 11 24 1 0 12 13 1 0 12 24 1 0 13 24 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 19 31 1 0 19 32 1 0 20 21 1 0 20 33 1 0 20 34 1 0 21 22 1 0 21 35 1 0 21 36 1 0 22 23 1 0 22 37 1 0 22 38 1 0 23 39 1 0 23 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 47 0 0 0 M V30 BEGIN ATOM M V30 1 N 2.162643 1.262626 2.603142 0 M V30 2 C 2.363296 0.561978 1.469182 0 VAL=3 M V30 3 O 1.393803 0.294395 0.748737 0 M V30 4 C 3.743177 0.041384 1.260882 0 VAL=3 M V30 5 C 3.918735 -1.255344 0.732837 0 VAL=3 M V30 6 N 2.840722 -1.924043 0.142646 0 M V30 7 C 2.480842 -3.219951 0.464478 0 VAL=3 M V30 8 O 3.200578 -3.990691 1.061735 0 VAL=1 M V30 9 C 1.085305 -3.471527 0.033120 0 M V30 10 N 0.565035 -2.972723 -1.087776 0 M V30 11 N -0.746062 -3.217030 -0.983134 0 M V30 12 N -0.994935 -3.786480 0.170663 0 M V30 13 N 0.143417 -3.957313 0.841895 0 M V30 14 C 5.144467 -1.905726 0.823136 0 VAL=3 M V30 15 C 6.204298 -1.274879 1.453594 0 VAL=3 M V30 16 C 6.085168 0.032411 1.897207 0 VAL=3 M V30 17 C 4.880140 0.725312 1.761140 0 VAL=3 M V30 18 N 4.733110 2.064977 2.150499 0 M V30 19 C 4.240438 2.983281 1.108779 0 M V30 20 C 5.392751 3.463072 0.221140 0 M V30 21 C 6.429295 4.198640 1.067484 0 M V30 22 C 6.942667 3.259983 2.164425 0 M V30 23 C 5.773932 2.692559 2.974408 0 M V30 24 K -0.380004 -1.428443 0.589071 0 VAL=6 M V30 25 H 1.253446 1.667107 2.753231 0 M V30 26 H 2.929166 1.539153 3.192623 0 M V30 27 H 2.086051 -1.336370 -0.206644 0 M V30 28 H 5.255140 -2.904265 0.423265 0 M V30 29 H 7.150487 -1.794110 1.572333 0 M V30 30 H 6.948057 0.511797 2.338282 0 M V30 31 H 3.760212 3.834451 1.602860 0 M V30 32 H 3.492284 2.465380 0.503741 0 M V30 33 H 4.995250 4.123197 -0.551903 0 M V30 34 H 5.855048 2.601918 -0.269808 0 M V30 35 H 5.972783 5.085143 1.524389 0 M V30 36 H 7.264190 4.532340 0.445423 0 M V30 37 H 7.607641 3.801445 2.845079 0 M V30 38 H 7.521823 2.452990 1.705658 0 M V30 39 H 5.290674 3.512491 3.518859 0 M V30 40 H 6.120844 1.962508 3.710502 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 3 24 M V30 7 1 4 5 M V30 8 1 4 17 M V30 9 1 5 6 M V30 10 1 5 14 M V30 11 1 6 7 M V30 12 1 6 27 M V30 13 1 7 8 M V30 14 1 7 9 M V30 15 1 9 10 M V30 16 1 9 13 M V30 17 1 9 24 M V30 18 1 10 11 M V30 19 1 10 24 M V30 20 1 11 12 M V30 21 1 11 24 M V30 22 1 12 13 M V30 23 1 12 24 M V30 24 1 13 24 M V30 25 1 14 15 M V30 26 1 14 28 M V30 27 1 15 16 M V30 28 1 15 29 M V30 29 1 16 17 M V30 30 1 16 30 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 23 M V30 34 1 19 20 M V30 35 1 19 31 M V30 36 1 19 32 M V30 37 1 20 21 M V30 38 1 20 33 M V30 39 1 20 34 M V30 40 1 21 22 M V30 41 1 21 35 M V30 42 1 21 36 M V30 43 1 22 23 M V30 44 1 22 37 M V30 45 1 22 38 M V30 46 1 23 39 M V30 47 1 23 40 M V30 END BOND M V30 END CTAB M END [\V3000]

8e9621b0cffea25600b45876f1c2e9a3f471ed77e69301dd012a7abe20cf19d5

[H]C1C([H])C2C(C(N3C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C1[H])C(O[K])(N([H])[H])N1NNNC1C(O)N2[H]

[XYZ] 40 K1 H16 C14 N7 O2 N 1.600 0.828 -0.143 C 1.960 -0.212 0.812 O 1.383 -0.163 1.962 C 3.516 -0.448 0.838 C 4.010 -1.719 1.184 N 3.260 -2.643 1.969 C 2.080 -3.292 1.644 O 1.726 -4.248 2.304 C 1.379 -2.776 0.473 N 1.458 -1.518 0.029 N 0.755 -1.438 -1.078 N 0.299 -2.621 -1.336 N 0.663 -3.478 -0.389 C 5.323 -2.091 0.900 C 6.161 -1.186 0.269 C 5.760 0.130 0.119 C 4.475 0.537 0.502 N 4.132 1.911 0.575 C 5.193 2.895 0.305 C 6.220 2.979 1.445 C 5.539 3.255 2.790 C 4.413 2.245 3.002 C 3.445 2.310 1.817 K 2.852 -0.081 3.676 H 0.794 1.321 0.219 H 2.354 1.463 -0.365 H 3.836 -3.242 2.557 H 5.669 -3.091 1.136 H 7.153 -1.486 -0.046 H 6.467 0.834 -0.299 H 4.700 3.865 0.184 H 5.678 2.654 -0.643 H 6.932 3.778 1.219 H 6.784 2.044 1.518 H 5.118 4.266 2.796 H 6.272 3.191 3.600 H 3.857 2.451 3.934 H 4.833 1.221 3.073 H 3.088 3.338 1.687 H 2.579 1.665 2.003[\XYZ]

[V2000] ChemNLP 3D 40 43 0 0 0 0 0 0 0 0999 V2000 1.5998 0.8284 -0.1428 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 -0.2122 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3825 -0.1626 1.9624 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 -0.4482 0.8377 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0105 -1.7188 1.1844 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2598 -2.6430 1.9691 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0801 -3.2916 1.6442 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7258 -4.2479 2.3043 O 0 0 0 0 0 1 0 0 0 0 0 0 1.3786 -2.7763 0.4727 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4581 -1.5184 0.0285 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7553 -1.4381 -1.0778 N 0 0 0 0 0 2 0 0 0 0 0 0 0.2990 -2.6214 -1.3357 N 0 0 0 0 0 2 0 0 0 0 0 0 0.6630 -3.4778 -0.3893 N 0 0 0 0 0 2 0 0 0 0 0 0 5.3234 -2.0914 0.8999 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1610 -1.1860 0.2691 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7602 0.1304 0.1189 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4748 0.5372 0.5015 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1318 1.9109 0.5749 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1933 2.8948 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2198 2.9792 1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5395 3.2553 2.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4128 2.2447 3.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4449 2.3101 1.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 -0.0809 3.6761 K 0 0 0 0 0 1 0 0 0 0 0 0 0.7939 1.3214 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3537 1.4633 -0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8364 -3.2425 2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6690 -3.0908 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1534 -1.4860 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 0.8342 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6998 3.8652 0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6779 2.6538 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9315 3.7777 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7838 2.0437 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1177 4.2665 2.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2723 3.1910 3.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8569 2.4509 3.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8328 1.2210 3.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0877 3.3380 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5793 1.6653 2.0026 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 2 10 1 0 3 24 1 0 4 5 1 0 4 17 1 0 5 6 1 0 5 14 1 0 6 7 1 0 6 27 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 13 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 20 1 0 19 31 1 0 19 32 1 0 20 21 1 0 20 33 1 0 20 34 1 0 21 22 1 0 21 35 1 0 21 36 1 0 22 23 1 0 22 37 1 0 22 38 1 0 23 39 1 0 23 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 1.599777 0.828369 -0.142829 0 M V30 2 C 1.960374 -0.212178 0.812134 0 M V30 3 O 1.382509 -0.162574 1.962435 0 M V30 4 C 3.516058 -0.448240 0.837680 0 VAL=3 M V30 5 C 4.010497 -1.718830 1.184362 0 VAL=3 M V30 6 N 3.259812 -2.642953 1.969143 0 M V30 7 C 2.080073 -3.291604 1.644234 0 VAL=3 M V30 8 O 1.725836 -4.247949 2.304340 0 VAL=1 M V30 9 C 1.378629 -2.776296 0.472710 0 VAL=3 M V30 10 N 1.458142 -1.518364 0.028536 0 M V30 11 N 0.755344 -1.438101 -1.077785 0 VAL=2 M V30 12 N 0.299000 -2.621419 -1.335650 0 VAL=2 M V30 13 N 0.662977 -3.477766 -0.389294 0 VAL=2 M V30 14 C 5.323436 -2.091371 0.899874 0 VAL=3 M V30 15 C 6.161012 -1.186037 0.269126 0 VAL=3 M V30 16 C 5.760218 0.130382 0.118933 0 VAL=3 M V30 17 C 4.474763 0.537242 0.501508 0 VAL=3 M V30 18 N 4.131754 1.910943 0.574878 0 M V30 19 C 5.193272 2.894811 0.304993 0 M V30 20 C 6.219758 2.979154 1.444818 0 M V30 21 C 5.539470 3.255336 2.789779 0 M V30 22 C 4.412840 2.244655 3.002494 0 M V30 23 C 3.444948 2.310144 1.816733 0 M V30 24 K 2.852317 -0.080883 3.676139 0 VAL=1 M V30 25 H 0.793942 1.321437 0.219150 0 M V30 26 H 2.353676 1.463322 -0.365386 0 M V30 27 H 3.836396 -3.242455 2.557056 0 M V30 28 H 5.669010 -3.090753 1.136459 0 M V30 29 H 7.153440 -1.486042 -0.045660 0 M V30 30 H 6.466740 0.834175 -0.298817 0 M V30 31 H 4.699804 3.865226 0.184159 0 M V30 32 H 5.677932 2.653825 -0.643042 0 M V30 33 H 6.931511 3.777736 1.218792 0 M V30 34 H 6.783813 2.043674 1.518449 0 M V30 35 H 5.117668 4.266473 2.795532 0 M V30 36 H 6.272330 3.190988 3.599801 0 M V30 37 H 3.856944 2.450914 3.934140 0 M V30 38 H 4.832796 1.220952 3.072834 0 M V30 39 H 3.087685 3.337959 1.686566 0 M V30 40 H 2.579278 1.665259 2.002581 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 2 10 M V30 7 1 3 24 M V30 8 1 4 5 M V30 9 1 4 17 M V30 10 1 5 6 M V30 11 1 5 14 M V30 12 1 6 7 M V30 13 1 6 27 M V30 14 1 7 8 M V30 15 1 7 9 M V30 16 1 9 10 M V30 17 1 9 13 M V30 18 1 10 11 M V30 19 1 11 12 M V30 20 1 12 13 M V30 21 1 14 15 M V30 22 1 14 28 M V30 23 1 15 16 M V30 24 1 15 29 M V30 25 1 16 17 M V30 26 1 16 30 M V30 27 1 17 18 M V30 28 1 18 19 M V30 29 1 18 23 M V30 30 1 19 20 M V30 31 1 19 31 M V30 32 1 19 32 M V30 33 1 20 21 M V30 34 1 20 33 M V30 35 1 20 34 M V30 36 1 21 22 M V30 37 1 21 35 M V30 38 1 21 36 M V30 39 1 22 23 M V30 40 1 22 37 M V30 41 1 22 38 M V30 42 1 23 39 M V30 43 1 23 40 M V30 END BOND M V30 END CTAB M END [\V3000]

5a5a397012d5cbd869b87cc324cc5b650d1a0c04515f935433f3da3ccfe0f87e

[H]C1C([H])C(N([H])C(O)C2NNNN2)C(CN)C(N([H])C([H])([H])C([H])([H])[H])C1[H].[Li]

[XYZ] 30 Li1 H10 C11 N7 O1 C 2.649 -1.361 -2.386 C 2.576 0.055 -1.838 N 3.554 0.316 -0.756 C 4.894 0.434 -1.191 C 5.423 1.684 -1.488 C 6.745 1.806 -1.889 C 7.557 0.686 -1.981 C 7.066 -0.573 -1.646 N 7.930 -1.664 -1.788 C 8.244 -2.719 -0.944 O 9.000 -3.577 -1.356 C 7.687 -2.741 0.416 N 7.632 -3.862 1.137 N 7.135 -3.502 2.305 N 6.876 -2.208 2.284 N 7.208 -1.711 1.107 C 5.716 -0.709 -1.262 C 5.195 -1.950 -0.826 N 4.774 -2.940 -0.405 Li 5.660 -3.264 1.224 H 1.871 -1.495 -3.139 H 2.490 -2.088 -1.590 H 3.613 -1.553 -2.852 H 1.587 0.226 -1.401 H 2.723 0.782 -2.651 H 3.280 1.196 -0.315 H 4.794 2.562 -1.399 H 7.146 2.784 -2.127 H 8.592 0.787 -2.287 H 8.535 -1.639 -2.602[\XYZ]

[V2000] ChemNLP 3D 30 30 0 0 0 0 0 0 0 0999 V2000 2.6485 -1.3609 -2.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5757 0.0555 -1.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5541 0.3158 -0.7561 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8942 0.4337 -1.1909 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4227 1.6838 -1.4876 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7449 1.8056 -1.8886 C 0 0 0 0 0 3 0 0 0 0 0 0 7.5575 0.6864 -1.9809 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0660 -0.5733 -1.6462 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9303 -1.6645 -1.7882 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2437 -2.7185 -0.9441 C 0 0 0 0 0 3 0 0 0 0 0 0 9.0004 -3.5775 -1.3558 O 0 0 0 0 0 1 0 0 0 0 0 0 7.6873 -2.7409 0.4163 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6320 -3.8622 1.1367 N 0 0 0 0 0 2 0 0 0 0 0 0 7.1347 -3.5019 2.3046 N 0 0 0 0 0 2 0 0 0 0 0 0 6.8765 -2.2080 2.2841 N 0 0 0 0 0 2 0 0 0 0 0 0 7.2083 -1.7110 1.1074 N 0 0 0 0 0 2 0 0 0 0 0 0 5.7161 -0.7095 -1.2620 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1946 -1.9501 -0.8259 C 0 0 0 0 0 2 0 0 0 0 0 0 4.7737 -2.9399 -0.4047 N 0 0 0 0 0 1 0 0 0 0 0 0 5.6597 -3.2636 1.2245 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.8708 -1.4950 -3.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 -2.0877 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 -1.5531 -2.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5872 0.2262 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 0.7820 -2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2799 1.1965 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7938 2.5620 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1465 2.7843 -2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5919 0.7865 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5354 -1.6389 -2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 3 1 0 2 24 1 0 2 25 1 0 3 4 1 0 3 26 1 0 4 5 1 0 4 17 1 0 5 6 1 0 5 27 1 0 6 7 1 0 6 28 1 0 7 8 1 0 7 29 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 30 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 30 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.648530 -1.360949 -2.386056 0 M V30 2 C 2.575708 0.055458 -1.838274 0 M V30 3 N 3.554148 0.315798 -0.756097 0 M V30 4 C 4.894208 0.433677 -1.190912 0 VAL=3 M V30 5 C 5.422726 1.683823 -1.487578 0 VAL=3 M V30 6 C 6.744936 1.805588 -1.888647 0 VAL=3 M V30 7 C 7.557489 0.686353 -1.980864 0 VAL=3 M V30 8 C 7.065963 -0.573269 -1.646237 0 VAL=3 M V30 9 N 7.930335 -1.664473 -1.788174 0 M V30 10 C 8.243749 -2.718548 -0.944051 0 VAL=3 M V30 11 O 9.000379 -3.577488 -1.355755 0 VAL=1 M V30 12 C 7.687306 -2.740941 0.416340 0 VAL=3 M V30 13 N 7.631990 -3.862162 1.136689 0 VAL=2 M V30 14 N 7.134717 -3.501873 2.304608 0 VAL=2 M V30 15 N 6.876485 -2.208037 2.284084 0 VAL=2 M V30 16 N 7.208341 -1.711017 1.107448 0 VAL=2 M V30 17 C 5.716096 -0.709487 -1.262030 0 VAL=3 M V30 18 C 5.194641 -1.950137 -0.825936 0 VAL=2 M V30 19 N 4.773715 -2.939935 -0.404718 0 VAL=1 M V30 20 Li 5.659688 -3.263646 1.224451 0 VAL=-1 M V30 21 H 1.870810 -1.494972 -3.139440 0 M V30 22 H 2.489818 -2.087658 -1.589690 0 M V30 23 H 3.613476 -1.553105 -2.852160 0 M V30 24 H 1.587184 0.226156 -1.400856 0 M V30 25 H 2.723107 0.781967 -2.650751 0 M V30 26 H 3.279886 1.196465 -0.315319 0 M V30 27 H 4.793760 2.562007 -1.398526 0 M V30 28 H 7.146474 2.784265 -2.126792 0 M V30 29 H 8.591881 0.786547 -2.286625 0 M V30 30 H 8.535438 -1.638896 -2.602272 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 1 23 M V30 5 1 2 3 M V30 6 1 2 24 M V30 7 1 2 25 M V30 8 1 3 4 M V30 9 1 3 26 M V30 10 1 4 5 M V30 11 1 4 17 M V30 12 1 5 6 M V30 13 1 5 27 M V30 14 1 6 7 M V30 15 1 6 28 M V30 16 1 7 8 M V30 17 1 7 29 M V30 18 1 8 9 M V30 19 1 8 17 M V30 20 1 9 10 M V30 21 1 9 30 M V30 22 1 10 11 M V30 23 1 10 12 M V30 24 1 12 13 M V30 25 1 12 16 M V30 26 1 13 14 M V30 27 1 14 15 M V30 28 1 15 16 M V30 29 1 17 18 M V30 30 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

7780c42c2f100a44c3f7e713a478fba1819b91978f3e5e3c93bc6a41966981fe

[H]C1C([H])C(N([H])C(O)C2NNNN2)C(CN)C(N([H])C([H])([H])C([H])([H])[H])C1[H].[Li]

[XYZ] 30 Li1 H10 C11 N7 O1 C 1.377 -0.738 -1.945 C 2.569 0.004 -2.564 N 3.396 0.598 -1.526 C 4.724 0.267 -1.278 C 5.571 1.300 -0.882 C 6.909 1.051 -0.606 C 7.422 -0.230 -0.653 C 6.590 -1.312 -0.941 N 7.035 -2.596 -0.905 C 8.318 -3.050 -0.426 O 8.845 -3.952 -1.054 C 8.762 -2.452 0.797 N 7.986 -1.692 1.594 N 8.736 -1.389 2.620 N 9.943 -1.948 2.467 N 9.978 -2.620 1.350 C 5.231 -1.062 -1.311 C 4.416 -2.132 -1.659 N 3.724 -3.021 -1.952 Li 1.990 -2.827 -2.408 H 0.684 -0.049 -1.456 H 1.738 -1.453 -1.189 H 0.845 -1.300 -2.730 H 2.196 0.804 -3.215 H 3.164 -0.688 -3.180 H 3.239 1.597 -1.440 H 5.184 2.309 -0.817 H 7.563 1.879 -0.353 H 8.469 -0.404 -0.450 H 6.535 -3.302 -1.430[\XYZ]

[V2000] ChemNLP 3D 30 30 0 0 0 0 0 0 0 0999 V2000 1.3766 -0.7382 -1.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 0.0036 -2.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3961 0.5982 -1.5255 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7239 0.2670 -1.2782 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5705 1.3001 -0.8822 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9091 1.0513 -0.6062 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4217 -0.2299 -0.6534 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5897 -1.3124 -0.9405 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0348 -2.5960 -0.9046 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3184 -3.0499 -0.4262 C 0 0 0 0 0 3 0 0 0 0 0 0 8.8454 -3.9517 -1.0544 O 0 0 0 0 0 1 0 0 0 0 0 0 8.7620 -2.4523 0.7967 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9857 -1.6922 1.5937 N 0 0 0 0 0 2 0 0 0 0 0 0 8.7361 -1.3889 2.6203 N 0 0 0 0 0 2 0 0 0 0 0 0 9.9426 -1.9478 2.4670 N 0 0 0 0 0 2 0 0 0 0 0 0 9.9783 -2.6198 1.3501 N 0 0 0 0 0 2 0 0 0 0 0 0 5.2307 -1.0619 -1.3105 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4163 -2.1322 -1.6587 C 0 0 0 0 0 2 0 0 0 0 0 0 3.7240 -3.0211 -1.9524 N 0 0 0 0 0 1 0 0 0 0 0 0 1.9904 -2.8272 -2.4080 Li 0 0 0 0 0 15 0 0 0 0 0 0 0.6842 -0.0487 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 -1.4525 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 -1.3001 -2.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1962 0.8037 -3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1644 -0.6875 -3.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2393 1.5972 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1836 2.3089 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5631 1.8791 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4689 -0.4044 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5348 -3.3018 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 3 1 0 2 24 1 0 2 25 1 0 3 4 1 0 3 26 1 0 4 5 1 0 4 17 1 0 5 6 1 0 5 27 1 0 6 7 1 0 6 28 1 0 7 8 1 0 7 29 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 30 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 30 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.376635 -0.738167 -1.944949 0 M V30 2 C 2.568659 0.003631 -2.563675 0 M V30 3 N 3.396133 0.598222 -1.525549 0 M V30 4 C 4.723913 0.266959 -1.278188 0 VAL=3 M V30 5 C 5.570549 1.300122 -0.882197 0 VAL=3 M V30 6 C 6.909067 1.051254 -0.606161 0 VAL=3 M V30 7 C 7.421708 -0.229934 -0.653443 0 VAL=3 M V30 8 C 6.589693 -1.312407 -0.940504 0 VAL=3 M V30 9 N 7.034765 -2.595993 -0.904646 0 M V30 10 C 8.318439 -3.049932 -0.426243 0 VAL=3 M V30 11 O 8.845371 -3.951687 -1.054396 0 VAL=1 M V30 12 C 8.762007 -2.452318 0.796726 0 VAL=3 M V30 13 N 7.985704 -1.692222 1.593745 0 VAL=2 M V30 14 N 8.736090 -1.388864 2.620317 0 VAL=2 M V30 15 N 9.942599 -1.947820 2.467017 0 VAL=2 M V30 16 N 9.978294 -2.619787 1.350140 0 VAL=2 M V30 17 C 5.230746 -1.061869 -1.310539 0 VAL=3 M V30 18 C 4.416315 -2.132154 -1.658710 0 VAL=2 M V30 19 N 3.724024 -3.021124 -1.952417 0 VAL=1 M V30 20 Li 1.990442 -2.827171 -2.408035 0 VAL=-1 M V30 21 H 0.684204 -0.048684 -1.456301 0 M V30 22 H 1.737910 -1.452510 -1.188765 0 M V30 23 H 0.844703 -1.300110 -2.729737 0 M V30 24 H 2.196172 0.803669 -3.215061 0 M V30 25 H 3.164416 -0.687508 -3.179873 0 M V30 26 H 3.239346 1.597246 -1.439552 0 M V30 27 H 5.183641 2.308931 -0.816921 0 M V30 28 H 7.563063 1.879056 -0.353036 0 M V30 29 H 8.468861 -0.404374 -0.450063 0 M V30 30 H 6.534837 -3.301782 -1.430008 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 1 23 M V30 5 1 2 3 M V30 6 1 2 24 M V30 7 1 2 25 M V30 8 1 3 4 M V30 9 1 3 26 M V30 10 1 4 5 M V30 11 1 4 17 M V30 12 1 5 6 M V30 13 1 5 27 M V30 14 1 6 7 M V30 15 1 6 28 M V30 16 1 7 8 M V30 17 1 7 29 M V30 18 1 8 9 M V30 19 1 8 17 M V30 20 1 9 10 M V30 21 1 9 30 M V30 22 1 10 11 M V30 23 1 10 12 M V30 24 1 12 13 M V30 25 1 12 16 M V30 26 1 13 14 M V30 27 1 14 15 M V30 28 1 15 16 M V30 29 1 17 18 M V30 30 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

7578c9b80c073fc80c92e7acc06de4a3977406f91dd095114a75b2415125daf6

[H]C1C([H])C(N([H])C(O)C2NNNN2)C(CN)C(N([H])C([H])([H])C([H])([H])[H])C1[H].[Li]

[XYZ] 30 Li1 H10 C11 N7 O1 C 4.010 -0.313 1.112 C 3.641 -1.540 0.299 N 3.471 -1.190 -1.148 C 4.725 -0.681 -1.671 C 4.745 0.612 -2.165 C 5.939 1.154 -2.640 C 7.126 0.450 -2.515 C 7.122 -0.837 -1.976 N 8.305 -1.511 -1.763 C 8.709 -2.231 -0.609 O 9.776 -2.818 -0.678 C 7.860 -2.166 0.563 N 7.929 -3.061 1.557 N 7.001 -2.706 2.416 N 6.406 -1.602 1.985 N 6.918 -1.243 0.821 C 5.896 -1.452 -1.642 C 5.871 -2.849 -1.362 N 5.833 -3.997 -1.271 Li 2.238 0.177 -0.593 H 4.019 -0.571 2.172 H 3.265 0.504 0.941 H 5.006 0.049 0.845 H 2.675 -1.950 0.639 H 4.418 -2.309 0.423 H 3.292 -2.080 -1.624 H 3.810 1.191 -2.207 H 5.943 2.155 -3.066 H 8.058 0.908 -2.817 H 9.079 -1.333 -2.391[\XYZ]

[V2000] ChemNLP 3D 30 30 0 0 0 0 0 0 0 0999 V2000 4.0103 -0.3127 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6405 -1.5402 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4709 -1.1895 -1.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7249 -0.6808 -1.6710 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7447 0.6122 -2.1645 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9388 1.1538 -2.6397 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1261 0.4503 -2.5155 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1223 -0.8375 -1.9759 C 0 0 0 0 0 3 0 0 0 0 0 0 8.3052 -1.5107 -1.7634 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7091 -2.2314 -0.6090 C 0 0 0 0 0 3 0 0 0 0 0 0 9.7760 -2.8182 -0.6781 O 0 0 0 0 0 1 0 0 0 0 0 0 7.8599 -2.1659 0.5629 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9294 -3.0605 1.5568 N 0 0 0 0 0 2 0 0 0 0 0 0 7.0005 -2.7055 2.4160 N 0 0 0 0 0 2 0 0 0 0 0 0 6.4059 -1.6018 1.9849 N 0 0 0 0 0 2 0 0 0 0 0 0 6.9176 -1.2426 0.8207 N 0 0 0 0 0 2 0 0 0 0 0 0 5.8964 -1.4517 -1.6423 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8715 -2.8486 -1.3625 C 0 0 0 0 0 2 0 0 0 0 0 0 5.8334 -3.9968 -1.2714 N 0 0 0 0 0 1 0 0 0 0 0 0 2.2375 0.1769 -0.5932 Li 0 0 0 0 0 15 0 0 0 0 0 0 4.0185 -0.5708 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2647 0.5042 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0059 0.0493 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.9496 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4179 -2.3087 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 -2.0796 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 1.1906 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 2.1548 -3.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0580 0.9076 -2.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0795 -1.3331 -2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 3 1 0 2 24 1 0 2 25 1 0 3 4 1 0 3 26 1 0 4 5 1 0 4 17 1 0 5 6 1 0 5 27 1 0 6 7 1 0 6 28 1 0 7 8 1 0 7 29 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 30 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 30 30 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.010309 -0.312665 1.112386 0 M V30 2 C 3.640542 -1.540150 0.299186 0 M V30 3 N 3.470895 -1.189540 -1.148007 0 M V30 4 C 4.724863 -0.680817 -1.670994 0 VAL=3 M V30 5 C 4.744746 0.612167 -2.164526 0 VAL=3 M V30 6 C 5.938835 1.153788 -2.639665 0 VAL=3 M V30 7 C 7.126135 0.450337 -2.515490 0 VAL=3 M V30 8 C 7.122250 -0.837496 -1.975880 0 VAL=3 M V30 9 N 8.305151 -1.510658 -1.763419 0 M V30 10 C 8.709138 -2.231445 -0.609036 0 VAL=3 M V30 11 O 9.776047 -2.818162 -0.678113 0 VAL=1 M V30 12 C 7.859913 -2.165857 0.562898 0 VAL=3 M V30 13 N 7.929448 -3.060543 1.556804 0 VAL=2 M V30 14 N 7.000511 -2.705546 2.415981 0 VAL=2 M V30 15 N 6.405881 -1.601756 1.984892 0 VAL=2 M V30 16 N 6.917582 -1.242642 0.820685 0 VAL=2 M V30 17 C 5.896445 -1.451740 -1.642349 0 VAL=3 M V30 18 C 5.871482 -2.848586 -1.362477 0 VAL=2 M V30 19 N 5.833429 -3.996822 -1.271400 0 VAL=1 M V30 20 Li 2.237549 0.176871 -0.593182 0 VAL=-1 M V30 21 H 4.018532 -0.570827 2.172352 0 M V30 22 H 3.264692 0.504176 0.940906 0 M V30 23 H 5.005883 0.049290 0.844926 0 M V30 24 H 2.675049 -1.949629 0.639255 0 M V30 25 H 4.417874 -2.308672 0.422877 0 M V30 26 H 3.292226 -2.079574 -1.623629 0 M V30 27 H 3.810133 1.190627 -2.207434 0 M V30 28 H 5.943212 2.154838 -3.065936 0 M V30 29 H 8.057974 0.907612 -2.817228 0 M V30 30 H 9.079462 -1.333145 -2.391402 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 1 23 M V30 5 1 2 3 M V30 6 1 2 24 M V30 7 1 2 25 M V30 8 1 3 4 M V30 9 1 3 26 M V30 10 1 4 5 M V30 11 1 4 17 M V30 12 1 5 6 M V30 13 1 5 27 M V30 14 1 6 7 M V30 15 1 6 28 M V30 16 1 7 8 M V30 17 1 7 29 M V30 18 1 8 9 M V30 19 1 8 17 M V30 20 1 9 10 M V30 21 1 9 30 M V30 22 1 10 11 M V30 23 1 10 12 M V30 24 1 12 13 M V30 25 1 12 16 M V30 26 1 13 14 M V30 27 1 14 15 M V30 28 1 15 16 M V30 29 1 17 18 M V30 30 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

389d3d5c90634424428cd803b0a306972a40247e57ba247850ca4d450aea803e

[H]C1NC2C(C([H])C1[H])C(O[Li])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(O)N2C1C([H])C([H])C([H])C([H])C1[H]

[XYZ] 40 Li1 H17 C18 N2 O2 C 2.999 0.365 0.982 C 3.234 1.352 -0.160 C 3.524 0.617 -1.472 C 4.961 0.081 -1.561 C 5.096 -0.946 -2.662 C 4.589 -2.215 -2.433 O 4.010 -2.547 -1.329 C 4.729 -3.192 -3.505 C 4.253 -4.499 -3.384 C 4.397 -5.368 -4.448 C 4.986 -4.894 -5.617 N 5.442 -3.658 -5.754 C 5.346 -2.820 -4.713 N 5.854 -1.553 -4.869 C 6.559 -1.222 -6.069 C 6.204 -0.087 -6.790 C 6.902 0.235 -7.945 C 7.940 -0.576 -8.388 C 8.287 -1.708 -7.662 C 7.605 -2.031 -6.498 C 5.773 -0.560 -3.859 O 6.288 0.539 -4.041 Li 3.515 -1.485 -0.129 H 3.915 -0.213 1.194 H 2.212 -0.354 0.694 H 2.696 0.872 1.897 H 4.065 2.020 0.092 H 2.336 1.966 -0.280 H 3.322 1.269 -2.324 H 2.826 -0.246 -1.530 H 5.203 -0.415 -0.592 H 5.664 0.904 -1.719 H 3.777 -4.805 -2.456 H 4.055 -6.393 -4.385 H 5.091 -5.537 -6.486 H 5.393 0.543 -6.447 H 6.630 1.123 -8.507 H 8.477 -0.326 -9.295 H 9.094 -2.347 -8.005 H 7.878 -2.913 -5.932[\XYZ]

[V2000] ChemNLP 3D 40 42 0 0 0 0 0 0 0 0999 V2000 2.9993 0.3653 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2341 1.3518 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 0.6169 -1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9608 0.0812 -1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 -0.9461 -2.6621 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5890 -2.2152 -2.4335 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0097 -2.5470 -1.3292 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7287 -3.1921 -3.5051 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2528 -4.4992 -3.3839 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3968 -5.3677 -4.4480 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9864 -4.8938 -5.6171 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4422 -3.6580 -5.7544 N 0 0 0 0 0 2 0 0 0 0 0 0 5.3456 -2.8195 -4.7131 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8537 -1.5528 -4.8685 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5590 -1.2222 -6.0690 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2041 -0.0872 -6.7900 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9022 0.2351 -7.9448 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9396 -0.5762 -8.3879 C 0 0 0 0 0 3 0 0 0 0 0 0 8.2870 -1.7081 -7.6623 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6051 -2.0306 -6.4976 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7734 -0.5599 -3.8586 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2880 0.5390 -4.0409 O 0 0 0 0 0 1 0 0 0 0 0 0 3.5154 -1.4853 -0.1289 Li 0 0 0 0 0 1 0 0 0 0 0 0 3.9145 -0.2127 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2119 -0.3538 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 0.8725 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 2.0197 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 1.9659 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 1.2695 -2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8255 -0.2459 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -0.4149 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6637 0.9039 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -4.8051 -2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0546 -6.3930 -4.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0909 -5.5370 -6.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 0.5427 -6.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6298 1.1225 -8.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4774 -0.3264 -9.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0940 -2.3469 -8.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8780 -2.9133 -5.9318 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 27 1 0 2 28 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 21 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 13 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 13 14 1 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 1 0 16 17 1 0 16 36 1 0 17 18 1 0 17 37 1 0 18 19 1 0 18 38 1 0 19 20 1 0 19 39 1 0 20 40 1 0 21 22 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 42 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.999308 0.365325 0.982434 0 M V30 2 C 3.234147 1.351795 -0.159847 0 M V30 3 C 3.524038 0.616939 -1.471780 0 M V30 4 C 4.960824 0.081176 -1.561173 0 M V30 5 C 5.096495 -0.946126 -2.662125 0 VAL=3 M V30 6 C 4.589049 -2.215238 -2.433464 0 VAL=3 M V30 7 O 4.009653 -2.547009 -1.329212 0 M V30 8 C 4.728674 -3.192084 -3.505076 0 VAL=3 M V30 9 C 4.252774 -4.499154 -3.383876 0 VAL=3 M V30 10 C 4.396776 -5.367722 -4.447966 0 VAL=3 M V30 11 C 4.986413 -4.893836 -5.617077 0 VAL=3 M V30 12 N 5.442213 -3.657969 -5.754382 0 VAL=2 M V30 13 C 5.345606 -2.819506 -4.713105 0 VAL=3 M V30 14 N 5.853722 -1.552796 -4.868534 0 M V30 15 C 6.559003 -1.222152 -6.069033 0 VAL=3 M V30 16 C 6.204068 -0.087206 -6.789974 0 VAL=3 M V30 17 C 6.902168 0.235145 -7.944833 0 VAL=3 M V30 18 C 7.939594 -0.576174 -8.387922 0 VAL=3 M V30 19 C 8.286991 -1.708113 -7.662338 0 VAL=3 M V30 20 C 7.605127 -2.030642 -6.497636 0 VAL=3 M V30 21 C 5.773389 -0.559930 -3.858622 0 VAL=3 M V30 22 O 6.288030 0.539029 -4.040869 0 VAL=1 M V30 23 Li 3.515402 -1.485329 -0.128933 0 VAL=1 M V30 24 H 3.914544 -0.212734 1.194210 0 M V30 25 H 2.211863 -0.353778 0.694330 0 M V30 26 H 2.696067 0.872470 1.896707 0 M V30 27 H 4.064764 2.019717 0.091745 0 M V30 28 H 2.336129 1.965922 -0.280241 0 M V30 29 H 3.322346 1.269484 -2.324330 0 M V30 30 H 2.825541 -0.245880 -1.529968 0 M V30 31 H 5.203022 -0.414905 -0.592379 0 M V30 32 H 5.663691 0.903892 -1.719476 0 M V30 33 H 3.777333 -4.805056 -2.456038 0 M V30 34 H 4.054611 -6.393036 -4.384556 0 M V30 35 H 5.090927 -5.537013 -6.485553 0 M V30 36 H 5.392544 0.542679 -6.447274 0 M V30 37 H 6.629765 1.122541 -8.506613 0 M V30 38 H 8.477393 -0.326403 -9.294730 0 M V30 39 H 9.094000 -2.346871 -8.005218 0 M V30 40 H 7.877992 -2.913255 -5.931775 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 27 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 29 M V30 10 1 3 30 M V30 11 1 4 5 M V30 12 1 4 31 M V30 13 1 4 32 M V30 14 1 5 6 M V30 15 1 5 21 M V30 16 1 6 7 M V30 17 1 6 8 M V30 18 1 7 23 M V30 19 1 8 9 M V30 20 1 8 13 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 34 M V30 25 1 11 12 M V30 26 1 11 35 M V30 27 1 12 13 M V30 28 1 13 14 M V30 29 1 14 15 M V30 30 1 14 21 M V30 31 1 15 16 M V30 32 1 15 20 M V30 33 1 16 17 M V30 34 1 16 36 M V30 35 1 17 18 M V30 36 1 17 37 M V30 37 1 18 19 M V30 38 1 18 38 M V30 39 1 19 20 M V30 40 1 19 39 M V30 41 1 20 40 M V30 42 1 21 22 M V30 END BOND M V30 END CTAB M END [\V3000]

39d4bd13d7a54654e4b6be8d45cbe2b4d393c4d907f10e4a15f9740dd82b08d2

[H]C1NC2C(C([H])C1[H])C(O[Li])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(O)N2C1C([H])C([H])C([H])C([H])C1[H]

[XYZ] 40 Li1 H17 C18 N2 O2 C 4.770 -0.394 1.333 C 5.105 0.010 -0.098 C 3.855 0.563 -0.785 C 3.933 0.641 -2.314 C 4.408 -0.605 -3.050 C 4.042 -1.891 -2.691 O 3.344 -2.180 -1.640 C 4.486 -2.990 -3.548 C 4.135 -4.319 -3.298 C 4.581 -5.305 -4.154 C 5.365 -4.943 -5.247 N 5.705 -3.690 -5.509 C 5.283 -2.725 -4.676 N 5.645 -1.435 -4.968 C 6.510 -1.181 -6.075 C 6.153 -0.233 -7.027 C 7.009 0.027 -8.089 C 8.209 -0.663 -8.204 C 8.559 -1.612 -7.251 C 7.716 -1.865 -6.180 C 5.213 -0.327 -4.205 O 5.553 0.801 -4.552 Li 2.916 -1.857 -0.076 H 5.633 -0.829 1.838 H 3.960 -1.157 1.312 H 4.421 0.463 1.910 H 5.477 -0.871 -0.642 H 5.901 0.755 -0.099 H 3.646 1.569 -0.402 H 2.985 -0.070 -0.494 H 4.608 1.463 -2.582 H 2.936 0.916 -2.678 H 3.522 -4.556 -2.433 H 4.333 -6.345 -3.985 H 5.734 -5.694 -5.939 H 5.211 0.297 -6.943 H 6.737 0.770 -8.827 H 8.874 -0.459 -9.036 H 9.494 -2.149 -7.337 H 7.987 -2.599 -5.430[\XYZ]

[V2000] ChemNLP 3D 40 42 0 0 0 0 0 0 0 0999 V2000 4.7699 -0.3944 1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1049 0.0104 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8545 0.5633 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 0.6409 -2.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4075 -0.6051 -3.0503 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0418 -1.8912 -2.6910 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3440 -2.1803 -1.6398 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4864 -2.9898 -3.5478 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1351 -4.3187 -3.2981 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5813 -5.3051 -4.1542 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3649 -4.9429 -5.2470 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7046 -3.6897 -5.5089 N 0 0 0 0 0 2 0 0 0 0 0 0 5.2827 -2.7250 -4.6762 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6451 -1.4351 -4.9680 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5100 -1.1810 -6.0750 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1530 -0.2326 -7.0275 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0090 0.0269 -8.0890 C 0 0 0 0 0 3 0 0 0 0 0 0 8.2091 -0.6628 -8.2042 C 0 0 0 0 0 3 0 0 0 0 0 0 8.5585 -1.6116 -7.2506 C 0 0 0 0 0 3 0 0 0 0 0 0 7.7156 -1.8651 -6.1799 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2131 -0.3270 -4.2053 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5531 0.8007 -4.5524 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9164 -1.8565 -0.0763 Li 0 0 0 0 0 1 0 0 0 0 0 0 5.6331 -0.8293 1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 -1.1571 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4211 0.4625 1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4773 -0.8711 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9005 0.7552 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 1.5686 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 -0.0696 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 1.4626 -2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9364 0.9158 -2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 -4.5557 -2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -6.3454 -3.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7336 -5.6936 -5.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 0.2972 -6.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7370 0.7699 -8.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8744 -0.4586 -9.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4936 -2.1485 -7.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9872 -2.5988 -5.4301 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 27 1 0 2 28 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 21 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 13 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 13 14 1 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 1 0 16 17 1 0 16 36 1 0 17 18 1 0 17 37 1 0 18 19 1 0 18 38 1 0 19 20 1 0 19 39 1 0 20 40 1 0 21 22 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 42 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.769899 -0.394447 1.332675 0 M V30 2 C 5.104856 0.010351 -0.097963 0 M V30 3 C 3.854546 0.563331 -0.784661 0 M V30 4 C 3.932919 0.640887 -2.313950 0 M V30 5 C 4.407528 -0.605066 -3.050285 0 VAL=3 M V30 6 C 4.041827 -1.891237 -2.690962 0 VAL=3 M V30 7 O 3.344002 -2.180338 -1.639796 0 M V30 8 C 4.486360 -2.989766 -3.547847 0 VAL=3 M V30 9 C 4.135059 -4.318665 -3.298074 0 VAL=3 M V30 10 C 4.581334 -5.305106 -4.154233 0 VAL=3 M V30 11 C 5.364892 -4.942914 -5.247041 0 VAL=3 M V30 12 N 5.704554 -3.689672 -5.508880 0 VAL=2 M V30 13 C 5.282694 -2.724953 -4.676184 0 VAL=3 M V30 14 N 5.645116 -1.435149 -4.967990 0 M V30 15 C 6.509977 -1.180955 -6.074984 0 VAL=3 M V30 16 C 6.153025 -0.232580 -7.027496 0 VAL=3 M V30 17 C 7.009036 0.026896 -8.089050 0 VAL=3 M V30 18 C 8.209104 -0.662785 -8.204158 0 VAL=3 M V30 19 C 8.558533 -1.611553 -7.250632 0 VAL=3 M V30 20 C 7.715626 -1.865088 -6.179917 0 VAL=3 M V30 21 C 5.213118 -0.326976 -4.205263 0 VAL=3 M V30 22 O 5.553076 0.800732 -4.552397 0 VAL=1 M V30 23 Li 2.916387 -1.856525 -0.076251 0 VAL=1 M V30 24 H 5.633112 -0.829319 1.838148 0 M V30 25 H 3.960142 -1.157052 1.311942 0 M V30 26 H 4.421116 0.462544 1.910118 0 M V30 27 H 5.477264 -0.871085 -0.641829 0 M V30 28 H 5.900524 0.755240 -0.099464 0 M V30 29 H 3.646397 1.568630 -0.401882 0 M V30 30 H 2.985038 -0.069636 -0.493545 0 M V30 31 H 4.607737 1.462601 -2.581908 0 M V30 32 H 2.936444 0.915819 -2.678165 0 M V30 33 H 3.522287 -4.555665 -2.432585 0 M V30 34 H 4.333179 -6.345370 -3.985298 0 M V30 35 H 5.733585 -5.693571 -5.938750 0 M V30 36 H 5.211067 0.297227 -6.942643 0 M V30 37 H 6.736965 0.769871 -8.827166 0 M V30 38 H 8.874426 -0.458619 -9.036439 0 M V30 39 H 9.493592 -2.148520 -7.337147 0 M V30 40 H 7.987162 -2.598824 -5.430071 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 27 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 29 M V30 10 1 3 30 M V30 11 1 4 5 M V30 12 1 4 31 M V30 13 1 4 32 M V30 14 1 5 6 M V30 15 1 5 21 M V30 16 1 6 7 M V30 17 1 6 8 M V30 18 1 7 23 M V30 19 1 8 9 M V30 20 1 8 13 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 34 M V30 25 1 11 12 M V30 26 1 11 35 M V30 27 1 12 13 M V30 28 1 13 14 M V30 29 1 14 15 M V30 30 1 14 21 M V30 31 1 15 16 M V30 32 1 15 20 M V30 33 1 16 17 M V30 34 1 16 36 M V30 35 1 17 18 M V30 36 1 17 37 M V30 37 1 18 19 M V30 38 1 18 38 M V30 39 1 19 20 M V30 40 1 19 39 M V30 41 1 20 40 M V30 42 1 21 22 M V30 END BOND M V30 END CTAB M END [\V3000]

364afddf96e44af276cd240b80d8f53d5a1fc995e6f5b009427111d60665b8e0

[H]C1NC2C(C([H])C1[H])C(O[Li])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(O)N2C1C([H])C([H])C([H])C([H])C1[H]

[XYZ] 40 Li1 H17 C18 N2 O2 C 2.261 0.299 -1.758 C 3.207 0.953 -0.754 C 4.658 1.059 -1.235 C 5.440 -0.263 -1.147 C 5.307 -1.172 -2.349 C 4.569 -2.344 -2.281 O 3.901 -2.705 -1.238 C 4.548 -3.184 -3.475 C 3.839 -4.386 -3.523 C 3.846 -5.129 -4.687 C 4.568 -4.648 -5.777 N 5.252 -3.514 -5.753 C 5.242 -2.783 -4.631 N 5.958 -1.611 -4.635 C 6.647 -1.202 -5.819 C 5.961 -1.118 -7.025 C 6.634 -0.717 -8.170 C 7.982 -0.386 -8.107 C 8.657 -0.463 -6.896 C 7.995 -0.873 -5.748 C 6.036 -0.760 -3.509 O 6.685 0.281 -3.571 Li 3.302 -1.505 -0.216 H 1.223 0.515 -1.499 H 2.394 -0.795 -1.742 H 2.445 0.658 -2.771 H 3.180 0.355 0.186 H 2.838 1.957 -0.521 H 5.168 1.800 -0.609 H 4.681 1.429 -2.266 H 5.095 -0.805 -0.234 H 6.500 -0.019 -1.009 H 3.290 -4.714 -2.647 H 3.303 -6.064 -4.761 H 4.598 -5.200 -6.712 H 4.909 -1.374 -7.069 H 6.103 -0.657 -9.113 H 8.506 -0.066 -9.001 H 9.708 -0.203 -6.847 H 8.521 -0.934 -4.804[\XYZ]

[V2000] ChemNLP 3D 40 42 0 0 0 0 0 0 0 0999 V2000 2.2607 0.2991 -1.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2067 0.9534 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6580 1.0593 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4401 -0.2625 -1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3066 -1.1718 -2.3490 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5695 -2.3442 -2.2806 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9006 -2.7050 -1.2384 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5480 -3.1842 -3.4755 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8390 -4.3862 -3.5230 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8457 -5.1287 -4.6875 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5679 -4.6482 -5.7772 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2520 -3.5143 -5.7532 N 0 0 0 0 0 2 0 0 0 0 0 0 5.2424 -2.7830 -4.6313 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9579 -1.6111 -4.6351 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6471 -1.2025 -5.8187 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9608 -1.1181 -7.0254 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6341 -0.7171 -8.1701 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9816 -0.3862 -8.1070 C 0 0 0 0 0 3 0 0 0 0 0 0 8.6570 -0.4634 -6.8959 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9953 -0.8729 -5.7478 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0357 -0.7596 -3.5088 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6847 0.2809 -3.5708 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3020 -1.5051 -0.2158 Li 0 0 0 0 0 1 0 0 0 0 0 0 1.2232 0.5155 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 -0.7955 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4451 0.6585 -2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 0.3546 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8378 1.9569 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1679 1.8000 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6814 1.4293 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0955 -0.8048 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4998 -0.0186 -1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2905 -4.7141 -2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 -6.0637 -4.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -5.2002 -6.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9086 -1.3737 -7.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1028 -0.6574 -9.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5058 -0.0664 -9.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7079 -0.2028 -6.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5207 -0.9345 -4.8037 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 27 1 0 2 28 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 21 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 13 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 13 14 1 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 1 0 16 17 1 0 16 36 1 0 17 18 1 0 17 37 1 0 18 19 1 0 18 38 1 0 19 20 1 0 19 39 1 0 20 40 1 0 21 22 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 42 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.260665 0.299059 -1.758316 0 M V30 2 C 3.206741 0.953373 -0.754462 0 M V30 3 C 4.658003 1.059275 -1.234657 0 M V30 4 C 5.440137 -0.262543 -1.146797 0 M V30 5 C 5.306643 -1.171831 -2.348966 0 VAL=3 M V30 6 C 4.569475 -2.344230 -2.280588 0 VAL=3 M V30 7 O 3.900621 -2.704999 -1.238417 0 M V30 8 C 4.547990 -3.184227 -3.475465 0 VAL=3 M V30 9 C 3.839009 -4.386181 -3.522956 0 VAL=3 M V30 10 C 3.845682 -5.128685 -4.687472 0 VAL=3 M V30 11 C 4.567936 -4.648220 -5.777198 0 VAL=3 M V30 12 N 5.252021 -3.514316 -5.753197 0 VAL=2 M V30 13 C 5.242366 -2.783041 -4.631299 0 VAL=3 M V30 14 N 5.957896 -1.611060 -4.635146 0 M V30 15 C 6.647095 -1.202469 -5.818747 0 VAL=3 M V30 16 C 5.960759 -1.118082 -7.025412 0 VAL=3 M V30 17 C 6.634100 -0.717055 -8.170127 0 VAL=3 M V30 18 C 7.981644 -0.386200 -8.107024 0 VAL=3 M V30 19 C 8.657008 -0.463439 -6.895861 0 VAL=3 M V30 20 C 7.995286 -0.872876 -5.747793 0 VAL=3 M V30 21 C 6.035723 -0.759618 -3.508778 0 VAL=3 M V30 22 O 6.684668 0.280908 -3.570827 0 VAL=1 M V30 23 Li 3.302000 -1.505120 -0.215837 0 VAL=1 M V30 24 H 1.223246 0.515490 -1.499470 0 M V30 25 H 2.394290 -0.795486 -1.741740 0 M V30 26 H 2.445137 0.658493 -2.771106 0 M V30 27 H 3.180448 0.354649 0.185882 0 M V30 28 H 2.837793 1.956904 -0.520716 0 M V30 29 H 5.167917 1.799966 -0.609008 0 M V30 30 H 4.681380 1.429347 -2.265928 0 M V30 31 H 5.095474 -0.804777 -0.233683 0 M V30 32 H 6.499778 -0.018576 -1.008890 0 M V30 33 H 3.290484 -4.714051 -2.646567 0 M V30 34 H 3.303112 -6.063660 -4.760934 0 M V30 35 H 4.597790 -5.200157 -6.711939 0 M V30 36 H 4.908644 -1.373722 -7.069448 0 M V30 37 H 6.102846 -0.657391 -9.112771 0 M V30 38 H 8.505788 -0.066449 -9.000567 0 M V30 39 H 9.707858 -0.202809 -6.846516 0 M V30 40 H 8.520734 -0.934491 -4.803687 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 27 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 29 M V30 10 1 3 30 M V30 11 1 4 5 M V30 12 1 4 31 M V30 13 1 4 32 M V30 14 1 5 6 M V30 15 1 5 21 M V30 16 1 6 7 M V30 17 1 6 8 M V30 18 1 7 23 M V30 19 1 8 9 M V30 20 1 8 13 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 34 M V30 25 1 11 12 M V30 26 1 11 35 M V30 27 1 12 13 M V30 28 1 13 14 M V30 29 1 14 15 M V30 30 1 14 21 M V30 31 1 15 16 M V30 32 1 15 20 M V30 33 1 16 17 M V30 34 1 16 36 M V30 35 1 17 18 M V30 36 1 17 37 M V30 37 1 18 19 M V30 38 1 18 38 M V30 39 1 19 20 M V30 40 1 19 39 M V30 41 1 20 40 M V30 42 1 21 22 M V30 END BOND M V30 END CTAB M END [\V3000]

4afdac04976f7455d8fc152ea47abe22e1a70cfe7aa1149cc6e85e415079ccb7

[H]C1NC2C(C([H])C1[H])C(O[Li])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(O)N2C1C([H])C([H])C([H])C([H])C1[H]

[XYZ] 40 Li1 H17 C18 N2 O2 C 2.736 0.746 -2.542 C 3.345 1.145 -1.201 C 4.875 1.034 -1.161 C 5.400 -0.402 -1.038 C 5.274 -1.246 -2.288 C 4.467 -2.373 -2.284 O 3.709 -2.700 -1.288 C 4.506 -3.226 -3.466 C 3.833 -4.449 -3.525 C 3.936 -5.220 -4.665 C 4.710 -4.745 -5.721 N 5.357 -3.590 -5.688 C 5.258 -2.835 -4.586 N 5.964 -1.655 -4.567 C 6.588 -1.186 -5.764 C 5.844 -1.104 -6.935 C 6.430 -0.608 -8.090 C 7.752 -0.181 -8.072 C 8.492 -0.267 -6.899 C 7.916 -0.777 -5.745 C 6.068 -0.847 -3.411 O 6.791 0.146 -3.419 Li 3.240 -1.831 0.050 H 1.686 1.035 -2.580 H 2.802 -0.333 -2.698 H 3.260 1.243 -3.357 H 2.914 0.513 -0.392 H 3.073 2.183 -0.981 H 5.239 1.605 -0.296 H 5.299 1.494 -2.060 H 4.850 -0.895 -0.196 H 6.457 -0.349 -0.749 H 3.251 -4.774 -2.667 H 3.435 -6.176 -4.743 H 4.821 -5.326 -6.632 H 4.808 -1.424 -6.950 H 5.853 -0.543 -9.006 H 8.211 0.221 -8.971 H 9.524 0.064 -6.881 H 8.494 -0.845 -4.830[\XYZ]

[V2000] ChemNLP 3D 40 42 0 0 0 0 0 0 0 0999 V2000 2.7363 0.7458 -2.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3455 1.1448 -1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8749 1.0340 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -0.4017 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2738 -1.2463 -2.2881 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4670 -2.3735 -2.2842 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7086 -2.7003 -1.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 -3.2265 -3.4657 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8331 -4.4489 -3.5247 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9364 -5.2204 -4.6651 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7098 -4.7447 -5.7215 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3572 -3.5895 -5.6879 N 0 0 0 0 0 2 0 0 0 0 0 0 5.2585 -2.8351 -4.5857 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9640 -1.6551 -4.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5877 -1.1856 -5.7639 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8441 -1.1038 -6.9354 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4305 -0.6075 -8.0898 C 0 0 0 0 0 3 0 0 0 0 0 0 7.7525 -0.1809 -8.0724 C 0 0 0 0 0 3 0 0 0 0 0 0 8.4915 -0.2670 -6.8990 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9157 -0.7769 -5.7446 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0685 -0.8474 -3.4108 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7914 0.1458 -3.4193 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2401 -1.8307 0.0498 Li 0 0 0 0 0 1 0 0 0 0 0 0 1.6862 1.0349 -2.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8023 -0.3327 -2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2597 1.2431 -3.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 0.5128 -0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 2.1828 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2391 1.6050 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2992 1.4940 -2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8496 -0.8952 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4569 -0.3493 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 -4.7736 -2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 -6.1762 -4.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8206 -5.3262 -6.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 -1.4235 -6.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8534 -0.5434 -9.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2106 0.2212 -8.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5244 0.0641 -6.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.8451 -4.8299 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 27 1 0 2 28 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 21 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 13 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 13 14 1 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 1 0 16 17 1 0 16 36 1 0 17 18 1 0 17 37 1 0 18 19 1 0 18 38 1 0 19 20 1 0 19 39 1 0 20 40 1 0 21 22 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 42 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.736309 0.745813 -2.542048 0 M V30 2 C 3.345459 1.144778 -1.201152 0 M V30 3 C 4.874930 1.033969 -1.160550 0 M V30 4 C 5.400022 -0.401726 -1.038411 0 M V30 5 C 5.273811 -1.246293 -2.288148 0 VAL=3 M V30 6 C 4.466958 -2.373463 -2.284168 0 VAL=3 M V30 7 O 3.708559 -2.700327 -1.288052 0 M V30 8 C 4.506437 -3.226481 -3.465709 0 VAL=3 M V30 9 C 3.833055 -4.448939 -3.524669 0 VAL=3 M V30 10 C 3.936404 -5.220427 -4.665078 0 VAL=3 M V30 11 C 4.709790 -4.744695 -5.721495 0 VAL=3 M V30 12 N 5.357157 -3.589517 -5.687873 0 VAL=2 M V30 13 C 5.258473 -2.835122 -4.585697 0 VAL=3 M V30 14 N 5.964034 -1.655128 -4.566975 0 M V30 15 C 6.587733 -1.185611 -5.763870 0 VAL=3 M V30 16 C 5.844082 -1.103803 -6.935408 0 VAL=3 M V30 17 C 6.430490 -0.607549 -8.089843 0 VAL=3 M V30 18 C 7.752491 -0.180852 -8.072406 0 VAL=3 M V30 19 C 8.491538 -0.266964 -6.898965 0 VAL=3 M V30 20 C 7.915691 -0.776949 -5.744574 0 VAL=3 M V30 21 C 6.068481 -0.847418 -3.410807 0 VAL=3 M V30 22 O 6.791437 0.145785 -3.419278 0 VAL=1 M V30 23 Li 3.240126 -1.830659 0.049837 0 VAL=1 M V30 24 H 1.686196 1.034871 -2.579921 0 M V30 25 H 2.802303 -0.332736 -2.698415 0 M V30 26 H 3.259657 1.243113 -3.357423 0 M V30 27 H 2.913643 0.512798 -0.391757 0 M V30 28 H 3.072617 2.182848 -0.980740 0 M V30 29 H 5.239054 1.604996 -0.295852 0 M V30 30 H 5.299231 1.494020 -2.059631 0 M V30 31 H 4.849578 -0.895185 -0.195765 0 M V30 32 H 6.456936 -0.349302 -0.748982 0 M V30 33 H 3.250755 -4.773569 -2.667090 0 M V30 34 H 3.435019 -6.176151 -4.742675 0 M V30 35 H 4.820616 -5.326171 -6.631653 0 M V30 36 H 4.808042 -1.423501 -6.949702 0 M V30 37 H 5.853365 -0.543397 -9.005522 0 M V30 38 H 8.210561 0.221212 -8.971065 0 M V30 39 H 9.524377 0.064145 -6.880915 0 M V30 40 H 8.493890 -0.845082 -4.829908 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 27 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 29 M V30 10 1 3 30 M V30 11 1 4 5 M V30 12 1 4 31 M V30 13 1 4 32 M V30 14 1 5 6 M V30 15 1 5 21 M V30 16 1 6 7 M V30 17 1 6 8 M V30 18 1 7 23 M V30 19 1 8 9 M V30 20 1 8 13 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 34 M V30 25 1 11 12 M V30 26 1 11 35 M V30 27 1 12 13 M V30 28 1 13 14 M V30 29 1 14 15 M V30 30 1 14 21 M V30 31 1 15 16 M V30 32 1 15 20 M V30 33 1 16 17 M V30 34 1 16 36 M V30 35 1 17 18 M V30 36 1 17 37 M V30 37 1 18 19 M V30 38 1 18 38 M V30 39 1 19 20 M V30 40 1 19 39 M V30 41 1 20 40 M V30 42 1 21 22 M V30 END BOND M V30 END CTAB M END [\V3000]

19bf7b7ae29b7cde33f8912b9f6f62c41cf0a96f5b7fbc74359dcc0e82cb0281

[H]C1NC2C(C([H])C1[H])C(O[Li])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(O)N2C1C([H])C([H])C([H])C([H])C1[H]

[XYZ] 40 Li1 H17 C18 N2 O2 C 4.610 3.095 0.122 C 3.964 1.744 -0.191 C 4.595 1.045 -1.402 C 4.148 -0.400 -1.489 C 4.608 -1.255 -2.650 C 4.160 -2.571 -2.582 O 3.419 -2.991 -1.607 C 4.553 -3.492 -3.641 C 4.161 -4.832 -3.646 C 4.592 -5.650 -4.672 C 5.423 -5.107 -5.651 N 5.804 -3.834 -5.666 C 5.363 -3.026 -4.692 N 5.741 -1.703 -4.732 C 6.481 -1.242 -5.873 C 6.000 -1.502 -7.154 C 6.718 -1.071 -8.263 C 7.905 -0.373 -8.094 C 8.376 -0.109 -6.812 C 7.669 -0.541 -5.699 C 5.410 -0.757 -3.729 O 5.816 0.396 -3.841 Li 2.978 -1.994 -0.340 H 4.087 3.580 0.951 H 4.572 3.758 -0.746 H 5.654 2.965 0.410 H 2.890 1.892 -0.377 H 4.055 1.100 0.698 H 5.686 1.074 -1.323 H 4.313 1.576 -2.315 H 3.021 -0.439 -1.457 H 4.450 -0.921 -0.541 H 3.522 -5.195 -2.852 H 4.307 -6.695 -4.713 H 5.807 -5.725 -6.462 H 5.072 -2.047 -7.286 H 6.344 -1.281 -9.260 H 8.464 -0.036 -8.957 H 9.307 0.438 -6.681 H 8.042 -0.340 -4.708[\XYZ]

[V2000] ChemNLP 3D 40 42 0 0 0 0 0 0 0 0999 V2000 4.6104 3.0947 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 1.7440 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5946 1.0449 -1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1479 -0.3997 -1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -1.2553 -2.6499 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1598 -2.5709 -2.5819 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4187 -2.9911 -1.6074 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 -3.4924 -3.6413 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1613 -4.8317 -3.6463 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5923 -5.6505 -4.6723 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4233 -5.1069 -5.6511 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8036 -3.8335 -5.6662 N 0 0 0 0 0 2 0 0 0 0 0 0 5.3625 -3.0263 -4.6923 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7413 -1.7028 -4.7319 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4811 -1.2418 -5.8731 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0001 -1.5016 -7.1541 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7179 -1.0711 -8.2629 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9048 -0.3730 -8.0937 C 0 0 0 0 0 3 0 0 0 0 0 0 8.3755 -0.1094 -6.8124 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6691 -0.5414 -5.6985 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4104 -0.7567 -3.7292 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8156 0.3956 -3.8407 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9785 -1.9944 -0.3401 Li 0 0 0 0 0 1 0 0 0 0 0 0 4.0870 3.5804 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5723 3.7576 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6537 2.9649 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 1.8918 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0549 1.1001 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6857 1.0742 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 1.5765 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0213 -0.4387 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4501 -0.9207 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -5.1952 -2.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3074 -6.6948 -4.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8071 -5.7249 -6.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 -2.0469 -7.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3443 -1.2805 -9.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4638 -0.0361 -8.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3075 0.4378 -6.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0419 -0.3402 -4.7085 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 27 1 0 2 28 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 21 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 13 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 13 14 1 0 14 15 1 0 14 21 1 0 15 16 1 0 15 20 1 0 16 17 1 0 16 36 1 0 17 18 1 0 17 37 1 0 18 19 1 0 18 38 1 0 19 20 1 0 19 39 1 0 20 40 1 0 21 22 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 42 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.610390 3.094674 0.122106 0 M V30 2 C 3.963506 1.743984 -0.191073 0 M V30 3 C 4.594560 1.044864 -1.402295 0 M V30 4 C 4.147893 -0.399650 -1.488752 0 M V30 5 C 4.608130 -1.255311 -2.649946 0 VAL=3 M V30 6 C 4.159795 -2.570944 -2.581904 0 VAL=3 M V30 7 O 3.418710 -2.991103 -1.607357 0 M V30 8 C 4.553246 -3.492429 -3.641332 0 VAL=3 M V30 9 C 4.161286 -4.831706 -3.646262 0 VAL=3 M V30 10 C 4.592264 -5.650466 -4.672271 0 VAL=3 M V30 11 C 5.423258 -5.106945 -5.651087 0 VAL=3 M V30 12 N 5.803629 -3.833518 -5.666207 0 VAL=2 M V30 13 C 5.362521 -3.026276 -4.692344 0 VAL=3 M V30 14 N 5.741287 -1.702832 -4.731853 0 M V30 15 C 6.481142 -1.241850 -5.873072 0 VAL=3 M V30 16 C 6.000104 -1.501621 -7.154108 0 VAL=3 M V30 17 C 6.717881 -1.071145 -8.262943 0 VAL=3 M V30 18 C 7.904817 -0.373049 -8.093681 0 VAL=3 M V30 19 C 8.375515 -0.109408 -6.812410 0 VAL=3 M V30 20 C 7.669069 -0.541351 -5.698543 0 VAL=3 M V30 21 C 5.410361 -0.756701 -3.729177 0 VAL=3 M V30 22 O 5.815609 0.395557 -3.840743 0 VAL=1 M V30 23 Li 2.978494 -1.994351 -0.340088 0 VAL=1 M V30 24 H 4.086970 3.580425 0.950743 0 M V30 25 H 4.572266 3.757627 -0.746330 0 M V30 26 H 5.653708 2.964893 0.409922 0 M V30 27 H 2.890019 1.891778 -0.377365 0 M V30 28 H 4.054859 1.100135 0.697939 0 M V30 29 H 5.685690 1.074164 -1.323081 0 M V30 30 H 4.312995 1.576476 -2.314781 0 M V30 31 H 3.021349 -0.438660 -1.456948 0 M V30 32 H 4.450090 -0.920693 -0.541295 0 M V30 33 H 3.521978 -5.195233 -2.851830 0 M V30 34 H 4.307421 -6.694818 -4.713207 0 M V30 35 H 5.807112 -5.724917 -6.462126 0 M V30 36 H 5.071830 -2.046908 -7.286203 0 M V30 37 H 6.344323 -1.280526 -9.260022 0 M V30 38 H 8.463818 -0.036125 -8.956713 0 M V30 39 H 9.307469 0.437830 -6.681366 0 M V30 40 H 8.041944 -0.340229 -4.708494 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 27 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 29 M V30 10 1 3 30 M V30 11 1 4 5 M V30 12 1 4 31 M V30 13 1 4 32 M V30 14 1 5 6 M V30 15 1 5 21 M V30 16 1 6 7 M V30 17 1 6 8 M V30 18 1 7 23 M V30 19 1 8 9 M V30 20 1 8 13 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 34 M V30 25 1 11 12 M V30 26 1 11 35 M V30 27 1 12 13 M V30 28 1 13 14 M V30 29 1 14 15 M V30 30 1 14 21 M V30 31 1 15 16 M V30 32 1 15 20 M V30 33 1 16 17 M V30 34 1 16 36 M V30 35 1 17 18 M V30 36 1 17 37 M V30 37 1 18 19 M V30 38 1 18 38 M V30 39 1 19 20 M V30 40 1 19 39 M V30 41 1 20 40 M V30 42 1 21 22 M V30 END BOND M V30 END CTAB M END [\V3000]

f1a3e1b38f8d566568150f183e08d03d6d11f21c0916e163a870bca06a16e0a6

[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])N(C1S[K]S1)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

[XYZ] 31 K1 H18 C9 S2 N1 C 6.815 -1.031 1.082 C 5.836 0.131 1.277 C 6.559 1.365 1.820 C 5.139 0.438 -0.057 N 4.125 1.488 0.067 C 2.746 1.011 0.207 C 2.005 1.674 1.380 C 0.540 1.226 1.369 C 2.669 1.344 2.715 C 4.349 2.714 -0.522 S 3.016 3.710 -0.846 S 5.951 3.198 -0.799 K 4.545 3.585 -3.136 H 7.257 -1.317 2.037 H 7.620 -0.746 0.402 H 6.304 -1.900 0.667 H 5.068 -0.179 1.999 H 7.338 1.688 1.127 H 7.011 1.148 2.788 H 5.855 2.191 1.939 H 4.659 -0.474 -0.436 H 5.887 0.768 -0.797 H 2.765 -0.073 0.356 H 2.203 1.228 -0.731 H 2.039 2.763 1.226 H 0.463 0.142 1.467 H 0.058 1.525 0.437 H 0.000 1.687 2.196 H 2.686 0.265 2.889 H 2.131 1.818 3.535 H 3.696 1.713 2.722[\XYZ]

[V2000] ChemNLP 3D 31 31 0 0 0 0 0 0 0 0999 V2000 6.8154 -1.0310 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8363 0.1305 1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5585 1.3649 1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 0.4383 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1252 1.4883 0.0671 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7455 1.0114 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0051 1.6743 1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5402 1.2262 1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6693 1.3436 2.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3486 2.7139 -0.5223 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0156 3.7101 -0.8463 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9508 3.1975 -0.7988 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 3.5848 -3.1361 K 0 0 0 0 0 2 0 0 0 0 0 0 7.2574 -1.3167 2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 -0.7464 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -1.8998 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0676 -0.1785 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3378 1.6880 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0106 1.1478 2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8554 2.1908 1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 -0.4736 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8869 0.7680 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7645 -0.0728 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2032 1.2279 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 2.7631 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4627 0.1419 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 1.5249 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 1.6867 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6859 0.2651 2.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 1.8176 3.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 1.7128 2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 3 1 0 2 4 1 0 2 17 1 0 3 18 1 0 3 19 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 10 1 0 6 7 1 0 6 23 1 0 6 24 1 0 7 8 1 0 7 9 1 0 7 25 1 0 8 26 1 0 8 27 1 0 8 28 1 0 9 29 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 12 1 0 11 13 1 0 12 13 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 31 31 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.815420 -1.031036 1.082240 0 M V30 2 C 5.836260 0.130511 1.276542 0 M V30 3 C 6.558542 1.364865 1.819740 0 M V30 4 C 5.139123 0.438264 -0.057197 0 M V30 5 N 4.125176 1.488311 0.067137 0 M V30 6 C 2.745525 1.011427 0.206593 0 M V30 7 C 2.005099 1.674252 1.379830 0 M V30 8 C 0.540178 1.226186 1.368500 0 M V30 9 C 2.669328 1.343566 2.715114 0 M V30 10 C 4.348578 2.713852 -0.522287 0 VAL=3 M V30 11 S 3.015611 3.710084 -0.846310 0 M V30 12 S 5.950760 3.197535 -0.798836 0 M V30 13 K 4.544919 3.584820 -3.136122 0 VAL=2 M V30 14 H 7.257400 -1.316688 2.036975 0 M V30 15 H 7.619998 -0.746423 0.401606 0 M V30 16 H 6.304186 -1.899829 0.666522 0 M V30 17 H 5.067642 -0.178508 1.999192 0 M V30 18 H 7.337773 1.687960 1.127377 0 M V30 19 H 7.010587 1.147777 2.788057 0 M V30 20 H 5.855435 2.190793 1.939314 0 M V30 21 H 4.659362 -0.473616 -0.436154 0 M V30 22 H 5.886935 0.767953 -0.797086 0 M V30 23 H 2.764526 -0.072788 0.356240 0 M V30 24 H 2.203206 1.227851 -0.730819 0 M V30 25 H 2.038629 2.763129 1.226056 0 M V30 26 H 0.462747 0.141891 1.466695 0 M V30 27 H 0.057876 1.524854 0.436504 0 M V30 28 H 0.000313 1.686749 2.195772 0 M V30 29 H 2.685908 0.265134 2.889117 0 M V30 30 H 2.130846 1.817636 3.535493 0 M V30 31 H 3.695535 1.712814 2.722239 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 14 M V30 3 1 1 15 M V30 4 1 1 16 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 17 M V30 8 1 3 18 M V30 9 1 3 19 M V30 10 1 3 20 M V30 11 1 4 5 M V30 12 1 4 21 M V30 13 1 4 22 M V30 14 1 5 6 M V30 15 1 5 10 M V30 16 1 6 7 M V30 17 1 6 23 M V30 18 1 6 24 M V30 19 1 7 8 M V30 20 1 7 9 M V30 21 1 7 25 M V30 22 1 8 26 M V30 23 1 8 27 M V30 24 1 8 28 M V30 25 1 9 29 M V30 26 1 9 30 M V30 27 1 9 31 M V30 28 1 10 11 M V30 29 1 10 12 M V30 30 1 11 13 M V30 31 1 12 13 M V30 END BOND M V30 END CTAB M END [\V3000]

829c98bb2381d44e5434586f6dd1e86372bc5df879fc2cdc77d14d8634dfdf33

[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])N(C(S)S[K])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

[XYZ] 31 K1 H18 C9 S2 N1 C 6.835 1.142 1.586 C 6.308 0.813 0.188 C 6.898 -0.513 -0.318 C 4.770 0.738 0.161 N 4.152 1.951 0.675 C 3.280 1.762 1.832 C 1.995 0.960 1.521 C 1.108 0.958 2.772 C 1.229 1.526 0.322 C 3.934 3.068 -0.152 S 4.691 3.076 -1.681 S 3.025 4.342 0.387 K 6.069 1.032 -2.737 H 7.922 1.238 1.571 H 6.560 0.358 2.299 H 6.407 2.088 1.923 H 6.619 1.622 -0.511 H 6.680 -1.332 0.381 H 7.985 -0.433 -0.433 H 6.455 -0.773 -1.299 H 4.442 -0.116 0.770 H 4.451 0.569 -0.897 H 3.013 2.763 2.191 H 3.842 1.243 2.616 H 2.268 -0.080 1.294 H 0.755 1.965 2.996 H 1.669 0.590 3.637 H 0.243 0.312 2.625 H 1.027 2.590 0.461 H 0.286 0.997 0.190 H 1.818 1.410 -0.596[\XYZ]

[V2000] ChemNLP 3D 31 30 0 0 0 0 0 0 0 0999 V2000 6.8348 1.1415 1.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3083 0.8128 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8982 -0.5130 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7697 0.7378 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 1.9509 0.6748 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2801 1.7619 1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 0.9600 1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1079 0.9580 2.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 1.5255 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 3.0677 -0.1516 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6908 3.0759 -1.6813 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0247 4.3416 0.3871 S 0 0 0 0 0 1 0 0 0 0 0 0 6.0692 1.0319 -2.7366 K 0 0 0 0 0 1 0 0 0 0 0 0 7.9219 1.2382 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5603 0.3580 2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4073 2.0880 1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6193 1.6219 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6805 -1.3321 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9848 -0.4328 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4555 -0.7731 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4416 -0.1159 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4513 0.5691 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 2.7635 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8415 1.2432 2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 -0.0803 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 1.9647 2.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6686 0.5899 3.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 0.3117 2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 2.5895 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 0.9972 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 1.4103 -0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 3 1 0 2 4 1 0 2 17 1 0 3 18 1 0 3 19 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 10 1 0 6 7 1 0 6 23 1 0 6 24 1 0 7 8 1 0 7 9 1 0 7 25 1 0 8 26 1 0 8 27 1 0 8 28 1 0 9 29 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 12 1 0 11 13 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 31 30 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.834782 1.141521 1.585527 0 M V30 2 C 6.308293 0.812805 0.188099 0 M V30 3 C 6.898238 -0.512958 -0.318314 0 M V30 4 C 4.769665 0.737818 0.160814 0 M V30 5 N 4.152115 1.950902 0.674817 0 M V30 6 C 3.280081 1.761900 1.832295 0 M V30 7 C 1.995192 0.959994 1.520641 0 M V30 8 C 1.107914 0.958027 2.771553 0 M V30 9 C 1.229303 1.525548 0.321937 0 M V30 10 C 3.934268 3.067715 -0.151606 0 VAL=3 M V30 11 S 4.690762 3.075892 -1.681302 0 M V30 12 S 3.024738 4.341573 0.387124 0 VAL=1 M V30 13 K 6.069166 1.031900 -2.736640 0 VAL=1 M V30 14 H 7.921947 1.238192 1.571012 0 M V30 15 H 6.560347 0.358018 2.298961 0 M V30 16 H 6.407308 2.088034 1.922781 0 M V30 17 H 6.619336 1.621851 -0.511009 0 M V30 18 H 6.680454 -1.332090 0.380706 0 M V30 19 H 7.984843 -0.432845 -0.432728 0 M V30 20 H 6.455497 -0.773131 -1.299494 0 M V30 21 H 4.441627 -0.115934 0.770301 0 M V30 22 H 4.451316 0.569122 -0.896532 0 M V30 23 H 3.012513 2.763488 2.191052 0 M V30 24 H 3.841514 1.243228 2.615670 0 M V30 25 H 2.268266 -0.080317 1.294488 0 M V30 26 H 0.754863 1.964682 2.995927 0 M V30 27 H 1.668632 0.589923 3.636890 0 M V30 28 H 0.242647 0.311674 2.625378 0 M V30 29 H 1.027211 2.589513 0.461139 0 M V30 30 H 0.286248 0.997154 0.189646 0 M V30 31 H 1.818001 1.410306 -0.596127 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 14 M V30 3 1 1 15 M V30 4 1 1 16 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 17 M V30 8 1 3 18 M V30 9 1 3 19 M V30 10 1 3 20 M V30 11 1 4 5 M V30 12 1 4 21 M V30 13 1 4 22 M V30 14 1 5 6 M V30 15 1 5 10 M V30 16 1 6 7 M V30 17 1 6 23 M V30 18 1 6 24 M V30 19 1 7 8 M V30 20 1 7 9 M V30 21 1 7 25 M V30 22 1 8 26 M V30 23 1 8 27 M V30 24 1 8 28 M V30 25 1 9 29 M V30 26 1 9 30 M V30 27 1 9 31 M V30 28 1 10 11 M V30 29 1 10 12 M V30 30 1 11 13 M V30 END BOND M V30 END CTAB M END [\V3000]

f91406822e2f4278ec96ddcf4ed759c84e1e2ee09f362d4fd0e538fbe33fcf90

[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])N(C(S)S[K])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

[XYZ] 31 K1 H18 C9 S2 N1 C 6.105 0.321 1.094 C 5.523 0.339 -0.318 C 5.747 -1.014 -1.005 C 4.020 0.678 -0.336 N 3.697 1.939 0.324 C 2.422 1.916 1.064 C 2.562 1.798 2.592 C 2.803 0.356 3.056 C 3.641 2.738 3.127 C 3.963 3.160 -0.355 S 4.746 3.112 -1.860 S 3.500 4.590 0.341 K 5.566 0.920 -3.170 H 7.176 0.122 1.061 H 5.627 -0.455 1.700 H 5.944 1.286 1.573 H 6.053 1.125 -0.903 H 5.426 -1.836 -0.365 H 6.812 -1.148 -1.240 H 5.174 -1.069 -1.949 H 3.472 -0.130 0.162 H 3.701 0.717 -1.411 H 1.793 1.098 0.685 H 1.916 2.866 0.851 H 1.595 2.119 3.007 H 3.740 -0.031 2.657 H 1.990 -0.294 2.726 H 2.853 0.317 4.144 H 4.633 2.401 2.813 H 3.616 2.781 4.215 H 3.489 3.743 2.721[\XYZ]

[V2000] ChemNLP 3D 31 30 0 0 0 0 0 0 0 0999 V2000 6.1051 0.3206 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5231 0.3394 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7466 -1.0144 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0197 0.6775 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6971 1.9390 0.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 1.9158 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5618 1.7985 2.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 0.3562 3.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6413 2.7381 3.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9634 3.1604 -0.3547 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7460 3.1116 -1.8601 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4997 4.5900 0.3407 S 0 0 0 0 0 1 0 0 0 0 0 0 5.5658 0.9199 -3.1697 K 0 0 0 0 0 1 0 0 0 0 0 0 7.1758 0.1221 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6272 -0.4550 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9436 1.2859 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0533 1.1250 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 -1.8361 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8124 -1.1484 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1739 -1.0686 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4722 -0.1300 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7010 0.7172 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7931 1.0985 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9164 2.8664 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 2.1190 3.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 -0.0308 2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 -0.2938 2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8526 0.3168 4.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6327 2.4008 2.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6157 2.7806 4.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 3.7429 2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 3 1 0 2 4 1 0 2 17 1 0 3 18 1 0 3 19 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 10 1 0 6 7 1 0 6 23 1 0 6 24 1 0 7 8 1 0 7 9 1 0 7 25 1 0 8 26 1 0 8 27 1 0 8 28 1 0 9 29 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 12 1 0 11 13 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 31 30 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.105084 0.320560 1.094267 0 M V30 2 C 5.523064 0.339447 -0.317731 0 M V30 3 C 5.746579 -1.014425 -1.004560 0 M V30 4 C 4.019691 0.677508 -0.336435 0 M V30 5 N 3.697061 1.939039 0.324045 0 M V30 6 C 2.422357 1.915776 1.064312 0 M V30 7 C 2.561775 1.798451 2.592054 0 M V30 8 C 2.802734 0.356199 3.055807 0 M V30 9 C 3.641330 2.738079 3.127090 0 M V30 10 C 3.963443 3.160428 -0.354698 0 VAL=3 M V30 11 S 4.745958 3.111603 -1.860144 0 M V30 12 S 3.499689 4.590032 0.340679 0 VAL=1 M V30 13 K 5.565752 0.919939 -3.169739 0 VAL=1 M V30 14 H 7.175806 0.122055 1.060920 0 M V30 15 H 5.627171 -0.455013 1.699795 0 M V30 16 H 5.943628 1.285945 1.573293 0 M V30 17 H 6.053342 1.125030 -0.902757 0 M V30 18 H 5.426031 -1.836120 -0.365102 0 M V30 19 H 6.812380 -1.148357 -1.239537 0 M V30 20 H 5.173935 -1.068580 -1.948537 0 M V30 21 H 3.472225 -0.129999 0.162111 0 M V30 22 H 3.701008 0.717236 -1.411324 0 M V30 23 H 1.793064 1.098484 0.685382 0 M V30 24 H 1.916421 2.866377 0.850535 0 M V30 25 H 1.595081 2.118977 3.006519 0 M V30 26 H 3.739951 -0.030763 2.656566 0 M V30 27 H 1.989752 -0.293806 2.725917 0 M V30 28 H 2.852629 0.316752 4.143686 0 M V30 29 H 4.632667 2.400832 2.812735 0 M V30 30 H 3.615692 2.780588 4.215276 0 M V30 31 H 3.488538 3.742924 2.721489 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 14 M V30 3 1 1 15 M V30 4 1 1 16 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 17 M V30 8 1 3 18 M V30 9 1 3 19 M V30 10 1 3 20 M V30 11 1 4 5 M V30 12 1 4 21 M V30 13 1 4 22 M V30 14 1 5 6 M V30 15 1 5 10 M V30 16 1 6 7 M V30 17 1 6 23 M V30 18 1 6 24 M V30 19 1 7 8 M V30 20 1 7 9 M V30 21 1 7 25 M V30 22 1 8 26 M V30 23 1 8 27 M V30 24 1 8 28 M V30 25 1 9 29 M V30 26 1 9 30 M V30 27 1 9 31 M V30 28 1 10 11 M V30 29 1 10 12 M V30 30 1 11 13 M V30 END BOND M V30 END CTAB M END [\V3000]

89c2c15b608b2589f836c4460379f0e913ed95b8a735da1156aacb015ede03f8

[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])N(C(S)S[Li])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

[XYZ] 31 Li1 H18 C9 S2 N1 C 1.945 -3.121 -1.711 C 1.747 -2.152 -0.538 C 1.872 -2.860 0.811 C 2.650 -0.911 -0.588 N 3.973 -1.115 0.044 C 4.578 0.189 0.381 C 5.688 0.051 1.429 C 5.240 -0.867 2.566 C 7.016 -0.442 0.836 C 4.828 -1.886 -0.808 S 5.233 -3.420 -0.269 S 5.375 -1.197 -2.246 Li 4.944 -3.344 -2.470 H 1.218 -3.927 -1.646 H 2.951 -3.563 -1.704 H 1.794 -2.600 -2.660 H 0.711 -1.773 -0.625 H 2.870 -3.293 0.923 H 1.133 -3.662 0.898 H 1.713 -2.152 1.622 H 2.153 -0.121 -0.013 H 2.773 -0.556 -1.624 H 3.785 0.811 0.804 H 4.957 0.678 -0.528 H 5.857 1.061 1.834 H 5.062 -1.875 2.189 H 4.307 -0.497 3.014 H 5.998 -0.916 3.352 H 6.971 -1.516 0.636 H 7.829 -0.258 1.531 H 7.230 0.075 -0.099[\XYZ]

[V2000] ChemNLP 3D 31 30 0 0 0 0 0 0 0 0999 V2000 1.9451 -3.1206 -1.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7466 -2.1523 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8719 -2.8604 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 -0.9108 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 -1.1154 0.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 0.1888 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6883 0.0512 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2403 -0.8672 2.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0156 -0.4425 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8276 -1.8863 -0.8083 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2325 -3.4203 -0.2687 S 0 0 0 0 0 1 0 0 0 0 0 0 5.3752 -1.1970 -2.2465 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9436 -3.3444 -2.4701 Li 0 0 0 0 0 1 0 0 0 0 0 0 1.2179 -3.9272 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 -3.5631 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 -2.5995 -2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -1.7728 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 -3.2925 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1332 -3.6621 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7126 -2.1520 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1525 -0.1206 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7732 -0.5565 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7848 0.8114 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9570 0.6779 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8567 1.0608 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0616 -1.8754 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3073 -0.4973 3.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9979 -0.9161 3.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9711 -1.5159 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8293 -0.2576 1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2304 0.0745 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 3 1 0 2 4 1 0 2 17 1 0 3 18 1 0 3 19 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 10 1 0 6 7 1 0 6 23 1 0 6 24 1 0 7 8 1 0 7 9 1 0 7 25 1 0 8 26 1 0 8 27 1 0 8 28 1 0 9 29 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 12 1 0 12 13 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 31 30 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.945133 -3.120616 -1.711130 0 M V30 2 C 1.746575 -2.152313 -0.538348 0 M V30 3 C 1.871888 -2.860441 0.811136 0 M V30 4 C 2.649614 -0.910816 -0.587730 0 M V30 5 N 3.972933 -1.115402 0.044029 0 M V30 6 C 4.577967 0.188789 0.380914 0 M V30 7 C 5.688258 0.051200 1.429333 0 M V30 8 C 5.240286 -0.867226 2.566168 0 M V30 9 C 7.015559 -0.442491 0.836262 0 M V30 10 C 4.827568 -1.886262 -0.808319 0 VAL=3 M V30 11 S 5.232547 -3.420330 -0.268651 0 VAL=1 M V30 12 S 5.375242 -1.196998 -2.246463 0 M V30 13 Li 4.943601 -3.344351 -2.470068 0 VAL=1 M V30 14 H 1.217900 -3.927235 -1.646104 0 M V30 15 H 2.951472 -3.563071 -1.703504 0 M V30 16 H 1.794024 -2.599548 -2.660195 0 M V30 17 H 0.710954 -1.772769 -0.624550 0 M V30 18 H 2.869861 -3.292531 0.922796 0 M V30 19 H 1.133199 -3.662064 0.898175 0 M V30 20 H 1.712593 -2.152034 1.622024 0 M V30 21 H 2.152518 -0.120639 -0.013192 0 M V30 22 H 2.773244 -0.556472 -1.624455 0 M V30 23 H 3.784768 0.811443 0.804141 0 M V30 24 H 4.957030 0.677855 -0.527962 0 M V30 25 H 5.856731 1.060762 1.833787 0 M V30 26 H 5.061558 -1.875404 2.189280 0 M V30 27 H 4.307337 -0.497252 3.013700 0 M V30 28 H 5.997898 -0.916101 3.352294 0 M V30 29 H 6.971109 -1.515880 0.636171 0 M V30 30 H 7.829313 -0.257614 1.530767 0 M V30 31 H 7.230420 0.074511 -0.099204 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 14 M V30 3 1 1 15 M V30 4 1 1 16 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 17 M V30 8 1 3 18 M V30 9 1 3 19 M V30 10 1 3 20 M V30 11 1 4 5 M V30 12 1 4 21 M V30 13 1 4 22 M V30 14 1 5 6 M V30 15 1 5 10 M V30 16 1 6 7 M V30 17 1 6 23 M V30 18 1 6 24 M V30 19 1 7 8 M V30 20 1 7 9 M V30 21 1 7 25 M V30 22 1 8 26 M V30 23 1 8 27 M V30 24 1 8 28 M V30 25 1 9 29 M V30 26 1 9 30 M V30 27 1 9 31 M V30 28 1 10 11 M V30 29 1 10 12 M V30 30 1 12 13 M V30 END BOND M V30 END CTAB M END [\V3000]

476e6bd3d58eda152091153bf9c94e1d0f97fb654fc9ffb66e234d522ef976a4

[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])N(C(S)S[Li])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

[XYZ] 31 Li1 H18 C9 S2 N1 C 5.179 0.993 0.818 C 5.836 -0.348 1.153 C 6.562 -0.258 2.501 C 4.846 -1.527 1.218 N 4.127 -1.850 -0.040 C 2.957 -0.990 -0.294 C 1.783 -1.840 -0.809 C 2.095 -2.458 -2.171 C 1.431 -2.951 0.182 C 5.085 -1.933 -1.147 S 5.966 -3.400 -1.151 S 5.270 -0.711 -2.225 Li 3.951 -3.805 -0.598 H 5.892 1.805 0.968 H 4.308 1.178 1.448 H 4.872 1.007 -0.230 H 6.582 -0.566 0.376 H 5.862 -0.013 3.303 H 7.328 0.518 2.465 H 7.046 -1.204 2.745 H 4.097 -1.349 1.997 H 5.414 -2.426 1.491 H 3.206 -0.220 -1.039 H 2.658 -0.500 0.637 H 0.916 -1.174 -0.913 H 2.871 -3.239 -2.046 H 2.465 -1.708 -2.871 H 1.207 -2.926 -2.595 H 2.288 -3.649 0.264 H 0.563 -3.516 -0.159 H 1.218 -2.547 1.171[\XYZ]

[V2000] ChemNLP 3D 31 30 0 0 0 0 0 0 0 0999 V2000 5.1788 0.9930 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8365 -0.3475 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5618 -0.2577 2.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8462 -1.5265 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1268 -1.8503 -0.0404 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 -0.9898 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7829 -1.8402 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 -2.4585 -2.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4307 -2.9508 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0849 -1.9331 -1.1466 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9660 -3.3998 -1.1507 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2696 -0.7107 -2.2247 S 0 0 0 0 0 1 0 0 0 0 0 0 3.9509 -3.8053 -0.5979 Li 0 0 0 0 0 1 0 0 0 0 0 0 5.8923 1.8046 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3077 1.1784 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 1.0067 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5823 -0.5655 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8622 -0.0130 3.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3277 0.5176 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0465 -1.2043 2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 -1.3494 1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4144 -2.4262 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -0.2196 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -0.5001 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9157 -1.1743 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 -3.2387 -2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 -1.7082 -2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 -2.9262 -2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 -3.6489 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5627 -3.5162 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 -2.5467 1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 3 1 0 2 4 1 0 2 17 1 0 3 18 1 0 3 19 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 10 1 0 6 7 1 0 6 23 1 0 6 24 1 0 7 8 1 0 7 9 1 0 7 25 1 0 8 26 1 0 8 27 1 0 8 28 1 0 9 29 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 12 1 0 11 13 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 31 30 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.178847 0.992990 0.817566 0 M V30 2 C 5.836451 -0.347522 1.153088 0 M V30 3 C 6.561751 -0.257709 2.501463 0 M V30 4 C 4.846245 -1.526518 1.217716 0 M V30 5 N 4.126809 -1.850250 -0.040360 0 M V30 6 C 2.956626 -0.989758 -0.294497 0 M V30 7 C 1.782943 -1.840225 -0.808622 0 M V30 8 C 2.095408 -2.458470 -2.170799 0 M V30 9 C 1.430675 -2.950843 0.181524 0 M V30 10 C 5.084933 -1.933079 -1.146597 0 VAL=3 M V30 11 S 5.965957 -3.399802 -1.150707 0 M V30 12 S 5.269611 -0.710748 -2.224734 0 VAL=1 M V30 13 Li 3.950915 -3.805322 -0.597909 0 VAL=1 M V30 14 H 5.892255 1.804587 0.968124 0 M V30 15 H 4.307673 1.178359 1.447938 0 M V30 16 H 4.872072 1.006659 -0.229934 0 M V30 17 H 6.582324 -0.565538 0.375827 0 M V30 18 H 5.862248 -0.013013 3.302931 0 M V30 19 H 7.327654 0.517568 2.465004 0 M V30 20 H 7.046450 -1.204334 2.745472 0 M V30 21 H 4.097151 -1.349384 1.996827 0 M V30 22 H 5.414430 -2.426172 1.490974 0 M V30 23 H 3.205951 -0.219623 -1.038559 0 M V30 24 H 2.657682 -0.500121 0.637173 0 M V30 25 H 0.915661 -1.174250 -0.913220 0 M V30 26 H 2.871345 -3.238728 -2.045761 0 M V30 27 H 2.465396 -1.708193 -2.871001 0 M V30 28 H 1.207319 -2.926247 -2.595459 0 M V30 29 H 2.288415 -3.648919 0.263725 0 M V30 30 H 0.562711 -3.516156 -0.158777 0 M V30 31 H 1.217619 -2.546695 1.171360 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 14 M V30 3 1 1 15 M V30 4 1 1 16 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 17 M V30 8 1 3 18 M V30 9 1 3 19 M V30 10 1 3 20 M V30 11 1 4 5 M V30 12 1 4 21 M V30 13 1 4 22 M V30 14 1 5 6 M V30 15 1 5 10 M V30 16 1 6 7 M V30 17 1 6 23 M V30 18 1 6 24 M V30 19 1 7 8 M V30 20 1 7 9 M V30 21 1 7 25 M V30 22 1 8 26 M V30 23 1 8 27 M V30 24 1 8 28 M V30 25 1 9 29 M V30 26 1 9 30 M V30 27 1 9 31 M V30 28 1 10 11 M V30 29 1 10 12 M V30 30 1 11 13 M V30 END BOND M V30 END CTAB M END [\V3000]

24a2aaaf09b3d21cb29b5123f9e5779c34598aa6f7ddc8a065bf585b04098695

[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])N(C(S)S)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H].[Li]

[XYZ] 31 Li1 H18 C9 S2 N1 C 6.391 0.165 2.360 C 5.869 -0.928 1.395 C 5.495 -2.163 2.188 C 4.673 -0.351 0.621 N 4.116 -1.341 -0.347 C 2.835 -0.776 -0.888 C 1.731 -1.857 -0.993 C 2.098 -2.941 -2.019 C 1.394 -2.481 0.367 C 5.099 -1.606 -1.439 S 5.479 -0.402 -2.474 S 5.768 -3.170 -1.427 Li 4.141 -3.227 0.093 H 7.274 -0.219 2.898 H 5.611 0.416 3.078 H 6.695 1.069 1.819 H 6.668 -1.166 0.677 H 4.698 -1.925 2.873 H 6.376 -2.503 2.776 H 5.192 -2.978 1.541 H 4.989 0.541 0.035 H 3.900 -0.085 1.307 H 3.053 -0.368 -1.906 H 2.482 0.032 -0.244 H 0.827 -1.341 -1.352 H 3.037 -3.462 -1.676 H 2.300 -2.451 -3.009 H 1.301 -3.651 -2.140 H 2.319 -3.057 0.696 H 0.609 -3.231 0.246 H 1.174 -1.704 1.127[\XYZ]

[V2000] ChemNLP 3D 31 29 0 0 0 0 0 0 0 0999 V2000 6.3909 0.1647 2.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8686 -0.9281 1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4948 -2.1633 2.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6728 -0.3508 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1162 -1.3407 -0.3473 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8345 -0.7759 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -1.8567 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 -2.9412 -2.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 -2.4808 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0991 -1.6064 -1.4389 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4788 -0.4015 -2.4738 S 0 0 0 0 0 1 0 0 0 0 0 0 5.7677 -3.1696 -1.4271 S 0 0 0 0 0 1 0 0 0 0 0 0 4.1411 -3.2270 0.0933 Li 0 0 0 0 0 15 0 0 0 0 0 0 7.2740 -0.2189 2.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6109 0.4164 3.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6950 1.0692 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6682 -1.1658 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6979 -1.9249 2.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3760 -2.5033 2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1923 -2.9779 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 0.5415 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 -0.0848 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0534 -0.3675 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 0.0320 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8269 -1.3414 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0374 -3.4620 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 -2.4509 -3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3014 -3.6513 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3192 -3.0566 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 -3.2309 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 -1.7045 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 3 1 0 2 4 1 0 2 17 1 0 3 18 1 0 3 19 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 10 1 0 6 7 1 0 6 23 1 0 6 24 1 0 7 8 1 0 7 9 1 0 7 25 1 0 8 26 1 0 8 27 1 0 8 28 1 0 9 29 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 12 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 31 29 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.390949 0.164667 2.359663 0 M V30 2 C 5.868591 -0.928105 1.395120 0 M V30 3 C 5.494753 -2.163316 2.188196 0 M V30 4 C 4.672840 -0.350829 0.621492 0 M V30 5 N 4.116204 -1.340686 -0.347320 0 M V30 6 C 2.834535 -0.775940 -0.888383 0 M V30 7 C 1.730583 -1.856659 -0.993000 0 M V30 8 C 2.098001 -2.941154 -2.018840 0 M V30 9 C 1.393943 -2.480756 0.366753 0 M V30 10 C 5.099112 -1.606374 -1.438907 0 VAL=3 M V30 11 S 5.478843 -0.401546 -2.473842 0 VAL=1 M V30 12 S 5.767749 -3.169606 -1.427063 0 VAL=1 M V30 13 Li 4.141067 -3.226954 0.093262 0 VAL=-1 M V30 14 H 7.274024 -0.218900 2.898441 0 M V30 15 H 5.610863 0.416412 3.078162 0 M V30 16 H 6.695048 1.069245 1.819204 0 M V30 17 H 6.668175 -1.165776 0.676922 0 M V30 18 H 4.697930 -1.924948 2.872870 0 M V30 19 H 6.376013 -2.503304 2.776150 0 M V30 20 H 5.192312 -2.977918 1.541428 0 M V30 21 H 4.989161 0.541478 0.034587 0 M V30 22 H 3.900409 -0.084834 1.306703 0 M V30 23 H 3.053352 -0.367504 -1.906026 0 M V30 24 H 2.481832 0.031999 -0.243831 0 M V30 25 H 0.826901 -1.341410 -1.351875 0 M V30 26 H 3.037447 -3.462028 -1.675737 0 M V30 27 H 2.300438 -2.450932 -3.008900 0 M V30 28 H 1.301350 -3.651296 -2.139722 0 M V30 29 H 2.319238 -3.056580 0.696426 0 M V30 30 H 0.608963 -3.230875 0.245789 0 M V30 31 H 1.174249 -1.704487 1.127088 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 14 M V30 3 1 1 15 M V30 4 1 1 16 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 17 M V30 8 1 3 18 M V30 9 1 3 19 M V30 10 1 3 20 M V30 11 1 4 5 M V30 12 1 4 21 M V30 13 1 4 22 M V30 14 1 5 6 M V30 15 1 5 10 M V30 16 1 6 7 M V30 17 1 6 23 M V30 18 1 6 24 M V30 19 1 7 8 M V30 20 1 7 9 M V30 21 1 7 25 M V30 22 1 8 26 M V30 23 1 8 27 M V30 24 1 8 28 M V30 25 1 9 29 M V30 26 1 9 30 M V30 27 1 9 31 M V30 28 1 10 11 M V30 29 1 10 12 M V30 END BOND M V30 END CTAB M END [\V3000]

4ebc236c6ebd6af7bf625dd2835387399966be67be30caa6cfdebf30b56e40c1

[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])N(C(S)S[Li])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

[XYZ] 31 Li1 H18 C9 S2 N1 C 6.994 -0.480 1.017 C 5.588 -0.264 1.590 C 4.966 0.998 0.987 C 4.693 -1.522 1.507 N 4.070 -1.873 0.205 C 2.856 -1.093 -0.094 C 1.786 -1.937 -0.835 C 1.679 -1.518 -2.305 C 2.032 -3.445 -0.751 C 5.045 -1.939 -0.866 S 6.127 -3.265 -0.720 S 5.081 -0.834 -2.082 Li 4.171 -3.904 -0.216 H 7.650 0.329 1.341 H 6.978 -0.492 -0.073 H 7.413 -1.425 1.367 H 5.704 -0.093 2.671 H 4.921 0.922 -0.102 H 5.576 1.865 1.244 H 3.959 1.162 1.374 H 3.879 -1.423 2.233 H 5.302 -2.385 1.810 H 3.111 -0.217 -0.706 H 2.435 -0.746 0.854 H 0.818 -1.736 -0.353 H 2.642 -1.648 -2.806 H 1.390 -0.470 -2.380 H 0.928 -2.120 -2.818 H 2.850 -3.740 -1.433 H 1.138 -3.998 -1.037 H 2.326 -3.747 0.268[\XYZ]

[V2000] ChemNLP 3D 31 30 0 0 0 0 0 0 0 0999 V2000 6.9942 -0.4804 1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5879 -0.2637 1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9655 0.9978 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6933 -1.5223 1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0696 -1.8734 0.2048 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 -1.0935 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 -1.9373 -0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6786 -1.5184 -2.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 -3.4455 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0450 -1.9385 -0.8656 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1272 -3.2645 -0.7203 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0813 -0.8341 -2.0819 S 0 0 0 0 0 1 0 0 0 0 0 0 4.1711 -3.9035 -0.2164 Li 0 0 0 0 0 1 0 0 0 0 0 0 7.6503 0.3289 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9777 -0.4921 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4130 -1.4252 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7043 -0.0934 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9214 0.9219 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 1.8651 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9594 1.1616 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8791 -1.4230 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3020 -2.3850 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 -0.2174 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 -0.7463 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 -1.7365 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 -1.6478 -2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 -0.4698 -2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 -2.1202 -2.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8498 -3.7405 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 -3.9977 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3258 -3.7469 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 3 1 0 2 4 1 0 2 17 1 0 3 18 1 0 3 19 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 10 1 0 6 7 1 0 6 23 1 0 6 24 1 0 7 8 1 0 7 9 1 0 7 25 1 0 8 26 1 0 8 27 1 0 8 28 1 0 9 29 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 12 1 0 11 13 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 31 30 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.994152 -0.480430 1.016776 0 M V30 2 C 5.587922 -0.263654 1.590307 0 M V30 3 C 4.965540 0.997808 0.986865 0 M V30 4 C 4.693276 -1.522339 1.507233 0 M V30 5 N 4.069576 -1.873362 0.204805 0 M V30 6 C 2.855624 -1.093458 -0.094104 0 M V30 7 C 1.786362 -1.937276 -0.834839 0 M V30 8 C 1.678596 -1.518380 -2.304569 0 M V30 9 C 2.031520 -3.445462 -0.751155 0 M V30 10 C 5.045028 -1.938528 -0.865598 0 VAL=3 M V30 11 S 6.127215 -3.264541 -0.720326 0 M V30 12 S 5.081295 -0.834094 -2.081890 0 VAL=1 M V30 13 Li 4.171064 -3.903540 -0.216373 0 VAL=1 M V30 14 H 7.650291 0.328910 1.341366 0 M V30 15 H 6.977742 -0.492140 -0.073317 0 M V30 16 H 7.413021 -1.425250 1.366758 0 M V30 17 H 5.704312 -0.093403 2.671438 0 M V30 18 H 4.921440 0.921938 -0.101865 0 M V30 19 H 5.575608 1.865148 1.243520 0 M V30 20 H 3.959402 1.161641 1.373898 0 M V30 21 H 3.879074 -1.422995 2.232841 0 M V30 22 H 5.302025 -2.384959 1.809534 0 M V30 23 H 3.110880 -0.217447 -0.705923 0 M V30 24 H 2.434506 -0.746302 0.854102 0 M V30 25 H 0.818229 -1.736481 -0.353480 0 M V30 26 H 2.641632 -1.647835 -2.805974 0 M V30 27 H 1.390488 -0.469757 -2.380494 0 M V30 28 H 0.927523 -2.120226 -2.818153 0 M V30 29 H 2.849823 -3.740485 -1.432860 0 M V30 30 H 1.137806 -3.997661 -1.036758 0 M V30 31 H 2.325812 -3.746889 0.267674 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 14 M V30 3 1 1 15 M V30 4 1 1 16 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 17 M V30 8 1 3 18 M V30 9 1 3 19 M V30 10 1 3 20 M V30 11 1 4 5 M V30 12 1 4 21 M V30 13 1 4 22 M V30 14 1 5 6 M V30 15 1 5 10 M V30 16 1 6 7 M V30 17 1 6 23 M V30 18 1 6 24 M V30 19 1 7 8 M V30 20 1 7 9 M V30 21 1 7 25 M V30 22 1 8 26 M V30 23 1 8 27 M V30 24 1 8 28 M V30 25 1 9 29 M V30 26 1 9 30 M V30 27 1 9 31 M V30 28 1 10 11 M V30 29 1 10 12 M V30 30 1 11 13 M V30 END BOND M V30 END CTAB M END [\V3000]

53183495d17e0642fc0134a0643b88ba66e511cb0479aef212e43616d32cb4b8

[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])N(C(S)S[Li])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

[XYZ] 31 Li1 H18 C9 S2 N1 C 6.942 -0.466 2.226 C 5.651 -0.369 1.412 C 5.473 1.023 0.797 C 5.650 -1.413 0.291 N 4.367 -1.459 -0.394 C 3.396 -2.258 0.339 C 2.012 -2.217 -0.311 C 1.036 -3.083 0.488 C 1.520 -0.771 -0.405 C 4.492 -1.874 -1.790 S 5.222 -3.381 -2.152 S 3.923 -0.851 -2.929 Li 5.402 -3.958 -0.136 H 6.932 0.253 3.046 H 7.814 -0.265 1.601 H 7.048 -1.467 2.652 H 4.805 -0.565 2.086 H 6.314 1.271 0.149 H 5.396 1.781 1.575 H 4.560 1.042 0.199 H 5.891 -2.430 0.714 H 6.421 -1.157 -0.447 H 3.332 -1.877 1.364 H 3.766 -3.326 0.392 H 2.091 -2.625 -1.329 H 0.912 -2.692 1.500 H 1.402 -4.110 0.556 H 0.059 -3.098 0.005 H 1.450 -0.318 0.585 H 0.538 -0.734 -0.877 H 2.217 -0.190 -1.013[\XYZ]

[V2000] ChemNLP 3D 31 30 0 0 0 0 0 0 0 0999 V2000 6.9418 -0.4663 2.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6514 -0.3691 1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4730 1.0229 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6503 -1.4125 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3668 -1.4590 -0.3941 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3956 -2.2578 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 -2.2174 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 -3.0827 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5202 -0.7708 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 -1.8744 -1.7903 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2221 -3.3813 -2.1524 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9232 -0.8509 -2.9285 S 0 0 0 0 0 1 0 0 0 0 0 0 5.4022 -3.9577 -0.1355 Li 0 0 0 0 0 1 0 0 0 0 0 0 6.9320 0.2532 3.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8142 -0.2652 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0478 -1.4667 2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 -0.5654 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3140 1.2710 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3956 1.7814 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5597 1.0423 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8905 -2.4301 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4209 -1.1575 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3323 -1.8770 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7663 -3.3264 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0911 -2.6252 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9118 -2.6921 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 -4.1101 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -3.0982 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 -0.3178 0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5379 -0.7339 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 -0.1897 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 3 1 0 2 4 1 0 2 17 1 0 3 18 1 0 3 19 1 0 3 20 1 0 4 5 1 0 4 21 1 0 4 22 1 0 5 6 1 0 5 10 1 0 6 7 1 0 6 23 1 0 6 24 1 0 7 8 1 0 7 9 1 0 7 25 1 0 8 26 1 0 8 27 1 0 8 28 1 0 9 29 1 0 9 30 1 0 9 31 1 0 10 11 1 0 10 12 1 0 11 13 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 31 30 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.941830 -0.466348 2.225909 0 M V30 2 C 5.651399 -0.369097 1.412220 0 M V30 3 C 5.473007 1.022860 0.797331 0 M V30 4 C 5.650340 -1.412547 0.291020 0 M V30 5 N 4.366779 -1.458990 -0.394084 0 M V30 6 C 3.395607 -2.257843 0.339466 0 M V30 7 C 2.011989 -2.217353 -0.310985 0 M V30 8 C 1.036334 -3.082726 0.488130 0 M V30 9 C 1.520157 -0.770848 -0.405095 0 M V30 10 C 4.492208 -1.874374 -1.790301 0 VAL=3 M V30 11 S 5.222122 -3.381325 -2.152418 0 M V30 12 S 3.923168 -0.850927 -2.928526 0 VAL=1 M V30 13 Li 5.402229 -3.957740 -0.135536 0 VAL=1 M V30 14 H 6.932029 0.253167 3.045720 0 M V30 15 H 7.814209 -0.265208 1.600699 0 M V30 16 H 7.047773 -1.466707 2.652003 0 M V30 17 H 4.804797 -0.565431 2.085579 0 M V30 18 H 6.313953 1.270968 0.148962 0 M V30 19 H 5.395627 1.781392 1.574545 0 M V30 20 H 4.559660 1.042315 0.199235 0 M V30 21 H 5.890529 -2.430075 0.714210 0 M V30 22 H 6.420909 -1.157466 -0.446671 0 M V30 23 H 3.332350 -1.876988 1.364103 0 M V30 24 H 3.766284 -3.326400 0.391597 0 M V30 25 H 2.091107 -2.625174 -1.329129 0 M V30 26 H 0.911759 -2.692088 1.499999 0 M V30 27 H 1.401661 -4.110088 0.556364 0 M V30 28 H 0.058985 -3.098236 0.004528 0 M V30 29 H 1.449909 -0.317785 0.585098 0 M V30 30 H 0.537890 -0.733862 -0.876939 0 M V30 31 H 2.217218 -0.189690 -1.012957 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 14 M V30 3 1 1 15 M V30 4 1 1 16 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 17 M V30 8 1 3 18 M V30 9 1 3 19 M V30 10 1 3 20 M V30 11 1 4 5 M V30 12 1 4 21 M V30 13 1 4 22 M V30 14 1 5 6 M V30 15 1 5 10 M V30 16 1 6 7 M V30 17 1 6 23 M V30 18 1 6 24 M V30 19 1 7 8 M V30 20 1 7 9 M V30 21 1 7 25 M V30 22 1 8 26 M V30 23 1 8 27 M V30 24 1 8 28 M V30 25 1 9 29 M V30 26 1 9 30 M V30 27 1 9 31 M V30 28 1 10 11 M V30 29 1 10 12 M V30 30 1 11 13 M V30 END BOND M V30 END CTAB M END [\V3000]

959af7c224dcc87377b39c5fe4571467988353d92fc8262dad90c9ddd95357bd

[H]C1C([H])C(C(O)O)NC(C([H])([H])C2C([H])C(Cl)C([H])C([H])C2OC([H])([H])C2C(F)C([H])C(F)C([H])C2F)C1[H].[Li]

[XYZ] 41 Li1 H12 C20 N1 Cl1 O3 F3 O 4.846 -4.952 4.238 C 3.765 -4.996 3.610 O 2.689 -5.373 4.144 C 3.738 -4.686 2.126 C 2.559 -4.822 1.400 C 2.597 -4.629 0.028 C 3.808 -4.301 -0.562 C 4.940 -4.174 0.240 C 6.287 -3.816 -0.346 C 6.587 -4.612 -1.594 C 6.866 -3.993 -2.802 C 7.133 -4.755 -3.936 Cl 7.471 -3.965 -5.434 C 7.127 -6.140 -3.873 C 6.849 -6.772 -2.666 C 6.582 -6.016 -1.531 O 6.310 -6.550 -0.309 C 6.109 -7.947 -0.136 C 5.628 -8.105 1.289 C 4.278 -8.199 1.602 F 3.404 -8.309 0.608 C 3.801 -8.188 2.903 C 4.742 -8.049 3.908 F 4.306 -7.947 5.176 C 6.105 -7.986 3.679 C 6.515 -8.012 2.356 F 7.814 -7.958 2.094 N 4.899 -4.364 1.553 Li 3.904 -6.096 5.287 H 1.639 -5.084 1.912 H 1.702 -4.738 -0.573 H 3.879 -4.151 -1.636 H 7.050 -4.010 0.415 H 6.305 -2.745 -0.575 H 6.879 -2.911 -2.868 H 7.337 -6.728 -4.758 H 6.847 -7.854 -2.625 H 7.049 -8.496 -0.289 H 5.351 -8.323 -0.838 H 2.741 -8.264 3.121 H 6.816 -7.894 4.492[\XYZ]

[V2000] ChemNLP 3D 41 42 0 0 0 0 0 0 0 0999 V2000 4.8456 -4.9520 4.2384 O 0 0 0 0 0 1 0 0 0 0 0 0 3.7646 -4.9957 3.6096 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6894 -5.3731 4.1441 O 0 0 0 0 0 1 0 0 0 0 0 0 3.7384 -4.6857 2.1264 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5590 -4.8217 1.4004 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5974 -4.6288 0.0276 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8084 -4.3013 -0.5624 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9405 -4.1736 0.2398 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2870 -3.8159 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -4.6122 -1.5939 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8662 -3.9927 -2.8020 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1330 -4.7553 -3.9359 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4706 -3.9653 -5.4339 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1269 -6.1396 -3.8729 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8489 -6.7718 -2.6663 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5822 -6.0160 -1.5310 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3100 -6.5504 -0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1088 -7.9473 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6281 -8.1048 1.2890 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2783 -8.1990 1.6021 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4039 -8.3092 0.6080 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 -8.1884 2.9034 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7422 -8.0486 3.9078 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3056 -7.9472 5.1764 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1050 -7.9856 3.6792 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5150 -8.0119 2.3564 C 0 0 0 0 0 3 0 0 0 0 0 0 7.8140 -7.9579 2.0943 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8994 -4.3638 1.5533 N 0 0 0 0 0 2 0 0 0 0 0 0 3.9041 -6.0958 5.2874 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.6395 -5.0842 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7015 -4.7385 -0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8793 -4.1510 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 -4.0097 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3047 -2.7445 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8788 -2.9114 -2.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3373 -6.7275 -4.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8471 -7.8535 -2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0486 -8.4956 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3512 -8.3232 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7405 -8.2638 3.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8163 -7.8944 4.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 30 1 0 6 7 1 0 6 31 1 0 7 8 1 0 7 32 1 0 8 9 1 0 8 28 1 0 9 10 1 0 9 33 1 0 9 34 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 36 1 0 15 16 1 0 15 37 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 26 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 40 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 41 1 0 26 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 41 42 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.845564 -4.952017 4.238369 0 VAL=1 M V30 2 C 3.764554 -4.995688 3.609562 0 VAL=3 M V30 3 O 2.689360 -5.373058 4.144088 0 VAL=1 M V30 4 C 3.738394 -4.685749 2.126356 0 VAL=3 M V30 5 C 2.558998 -4.821665 1.400362 0 VAL=3 M V30 6 C 2.597365 -4.628783 0.027555 0 VAL=3 M V30 7 C 3.808397 -4.301299 -0.562365 0 VAL=3 M V30 8 C 4.940469 -4.173596 0.239822 0 VAL=3 M V30 9 C 6.286981 -3.815907 -0.346365 0 M V30 10 C 6.587496 -4.612162 -1.593877 0 VAL=3 M V30 11 C 6.866182 -3.992662 -2.801982 0 VAL=3 M V30 12 C 7.132970 -4.755261 -3.935851 0 VAL=3 M V30 13 Cl 7.470590 -3.965339 -5.433902 0 M V30 14 C 7.126907 -6.139594 -3.872862 0 VAL=3 M V30 15 C 6.848862 -6.771814 -2.666274 0 VAL=3 M V30 16 C 6.582238 -6.016022 -1.530990 0 VAL=3 M V30 17 O 6.309953 -6.550407 -0.308556 0 M V30 18 C 6.108791 -7.947265 -0.135706 0 M V30 19 C 5.628114 -8.104835 1.288979 0 VAL=3 M V30 20 C 4.278327 -8.198969 1.602136 0 VAL=3 M V30 21 F 3.403853 -8.309238 0.608007 0 M V30 22 C 3.801153 -8.188426 2.903405 0 VAL=3 M V30 23 C 4.742153 -8.048566 3.907755 0 VAL=3 M V30 24 F 4.305647 -7.947173 5.176402 0 M V30 25 C 6.105007 -7.985575 3.679236 0 VAL=3 M V30 26 C 6.515046 -8.011947 2.356379 0 VAL=3 M V30 27 F 7.813992 -7.957937 2.094291 0 M V30 28 N 4.899391 -4.363813 1.553273 0 VAL=2 M V30 29 Li 3.904101 -6.095821 5.287381 0 VAL=-1 M V30 30 H 1.639477 -5.084160 1.911724 0 M V30 31 H 1.701532 -4.738462 -0.573354 0 M V30 32 H 3.879337 -4.150968 -1.636102 0 M V30 33 H 7.050045 -4.009702 0.414588 0 M V30 34 H 6.304670 -2.744515 -0.574689 0 M V30 35 H 6.878793 -2.911410 -2.868373 0 M V30 36 H 7.337313 -6.727509 -4.757799 0 M V30 37 H 6.847091 -7.853524 -2.625343 0 M V30 38 H 7.048597 -8.495602 -0.288911 0 M V30 39 H 5.351166 -8.323226 -0.838277 0 M V30 40 H 2.740546 -8.263762 3.120524 0 M V30 41 H 6.816277 -7.894374 4.492387 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 28 M V30 6 1 5 6 M V30 7 1 5 30 M V30 8 1 6 7 M V30 9 1 6 31 M V30 10 1 7 8 M V30 11 1 7 32 M V30 12 1 8 9 M V30 13 1 8 28 M V30 14 1 9 10 M V30 15 1 9 33 M V30 16 1 9 34 M V30 17 1 10 11 M V30 18 1 10 16 M V30 19 1 11 12 M V30 20 1 11 35 M V30 21 1 12 13 M V30 22 1 12 14 M V30 23 1 14 15 M V30 24 1 14 36 M V30 25 1 15 16 M V30 26 1 15 37 M V30 27 1 16 17 M V30 28 1 17 18 M V30 29 1 18 19 M V30 30 1 18 38 M V30 31 1 18 39 M V30 32 1 19 20 M V30 33 1 19 26 M V30 34 1 20 21 M V30 35 1 20 22 M V30 36 1 22 23 M V30 37 1 22 40 M V30 38 1 23 24 M V30 39 1 23 25 M V30 40 1 25 26 M V30 41 1 25 41 M V30 42 1 26 27 M V30 END BOND M V30 END CTAB M END [\V3000]

72a7ae09712eb058138d3bea949ef7998a045e0dd24706527b93582100db1c6f

[H]C1C([H])C(C(O)O)NC(C([H])([H])C2C([H])C(Cl)C([H])C([H])C2OC([H])([H])C2C(F)C([H])C(F)C([H])C2F)C1[H].[Li]

[XYZ] 41 Li1 H12 C20 N1 Cl1 O3 F3 O 4.803 -5.083 4.200 C 3.785 -4.847 3.519 O 2.623 -4.985 3.987 C 3.911 -4.454 2.060 C 2.774 -4.307 1.275 C 2.929 -4.045 -0.079 C 4.212 -3.941 -0.591 C 5.298 -4.087 0.272 C 6.716 -3.986 -0.233 C 6.956 -4.829 -1.461 C 7.419 -4.259 -2.637 C 7.646 -5.046 -3.759 Cl 8.236 -4.312 -5.209 C 7.412 -6.410 -3.722 C 6.943 -6.994 -2.552 C 6.717 -6.214 -1.424 O 6.268 -6.711 -0.240 C 5.865 -8.070 -0.117 C 5.254 -8.173 1.256 C 3.918 -7.846 1.472 F 3.149 -7.580 0.426 C 3.358 -7.780 2.739 C 4.202 -8.013 3.811 F 3.700 -7.862 5.050 C 5.528 -8.376 3.668 C 6.027 -8.438 2.378 F 7.304 -8.758 2.207 N 5.148 -4.339 1.568 Li 3.561 -5.965 5.193 H 1.794 -4.416 1.725 H 2.063 -3.936 -0.722 H 4.373 -3.746 -1.651 H 7.383 -4.299 0.573 H 6.939 -2.941 -0.461 H 7.609 -3.191 -2.681 H 7.593 -7.022 -4.602 H 6.771 -8.061 -2.530 H 6.728 -8.744 -0.207 H 5.129 -8.330 -0.889 H 2.318 -7.511 2.882 H 6.167 -8.552 4.523[\XYZ]

[V2000] ChemNLP 3D 41 42 0 0 0 0 0 0 0 0999 V2000 4.8030 -5.0828 4.2002 O 0 0 0 0 0 1 0 0 0 0 0 0 3.7847 -4.8467 3.5186 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6226 -4.9855 3.9866 O 0 0 0 0 0 1 0 0 0 0 0 0 3.9115 -4.4540 2.0600 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7742 -4.3074 1.2747 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9285 -4.0453 -0.0788 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2121 -3.9412 -0.5912 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2984 -4.0870 0.2719 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7158 -3.9860 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9557 -4.8291 -1.4613 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4191 -4.2589 -2.6372 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6459 -5.0457 -3.7592 C 0 0 0 0 0 3 0 0 0 0 0 0 8.2356 -4.3116 -5.2088 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4124 -6.4099 -3.7224 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9431 -6.9936 -2.5524 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7171 -6.2137 -1.4244 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2681 -6.7115 -0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8652 -8.0698 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2535 -8.1727 1.2559 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9176 -7.8461 1.4723 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1488 -7.5800 0.4259 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 -7.7805 2.7390 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2018 -8.0134 3.8110 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6997 -7.8622 5.0495 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5283 -8.3760 3.6679 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0273 -8.4380 2.3784 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3036 -8.7577 2.2070 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1480 -4.3394 1.5685 N 0 0 0 0 0 2 0 0 0 0 0 0 3.5614 -5.9650 5.1932 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.7939 -4.4158 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0634 -3.9355 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3729 -3.7461 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3832 -4.2989 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9387 -2.9409 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6091 -3.1906 -2.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5931 -7.0219 -4.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7714 -8.0608 -2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7281 -8.7435 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1286 -8.3303 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 -7.5112 2.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1669 -8.5517 4.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 30 1 0 6 7 1 0 6 31 1 0 7 8 1 0 7 32 1 0 8 9 1 0 8 28 1 0 9 10 1 0 9 33 1 0 9 34 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 36 1 0 15 16 1 0 15 37 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 26 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 40 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 41 1 0 26 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 41 42 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.803000 -5.082805 4.200223 0 VAL=1 M V30 2 C 3.784716 -4.846672 3.518566 0 VAL=3 M V30 3 O 2.622637 -4.985481 3.986641 0 VAL=1 M V30 4 C 3.911487 -4.453956 2.060030 0 VAL=3 M V30 5 C 2.774230 -4.307420 1.274687 0 VAL=3 M V30 6 C 2.928528 -4.045258 -0.078816 0 VAL=3 M V30 7 C 4.212083 -3.941212 -0.591159 0 VAL=3 M V30 8 C 5.298368 -4.087008 0.271855 0 VAL=3 M V30 9 C 6.715813 -3.985954 -0.233238 0 M V30 10 C 6.955720 -4.829128 -1.461333 0 VAL=3 M V30 11 C 7.419075 -4.258929 -2.637174 0 VAL=3 M V30 12 C 7.645943 -5.045713 -3.759213 0 VAL=3 M V30 13 Cl 8.235574 -4.311576 -5.208779 0 M V30 14 C 7.412361 -6.409868 -3.722417 0 VAL=3 M V30 15 C 6.943107 -6.993578 -2.552356 0 VAL=3 M V30 16 C 6.717109 -6.213696 -1.424408 0 VAL=3 M V30 17 O 6.268067 -6.711454 -0.239862 0 M V30 18 C 5.865153 -8.069846 -0.117094 0 M V30 19 C 5.253502 -8.172705 1.255922 0 VAL=3 M V30 20 C 3.917554 -7.846086 1.472287 0 VAL=3 M V30 21 F 3.148788 -7.580008 0.425885 0 M V30 22 C 3.357987 -7.780470 2.739026 0 VAL=3 M V30 23 C 4.201814 -8.013394 3.810972 0 VAL=3 M V30 24 F 3.699659 -7.862231 5.049504 0 M V30 25 C 5.528284 -8.376009 3.667903 0 VAL=3 M V30 26 C 6.027342 -8.438024 2.378358 0 VAL=3 M V30 27 F 7.303587 -8.757678 2.206964 0 M V30 28 N 5.147954 -4.339396 1.568468 0 VAL=2 M V30 29 Li 3.561414 -5.965032 5.193185 0 VAL=-1 M V30 30 H 1.793916 -4.415835 1.724607 0 M V30 31 H 2.063423 -3.935500 -0.722414 0 M V30 32 H 4.372851 -3.746111 -1.650961 0 M V30 33 H 7.383191 -4.298868 0.572948 0 M V30 34 H 6.938714 -2.940898 -0.460649 0 M V30 35 H 7.609128 -3.190570 -2.680918 0 M V30 36 H 7.593097 -7.021853 -4.602293 0 M V30 37 H 6.771437 -8.060812 -2.529986 0 M V30 38 H 6.728097 -8.743545 -0.206826 0 M V30 39 H 5.128633 -8.330325 -0.888590 0 M V30 40 H 2.318333 -7.511231 2.882347 0 M V30 41 H 6.166948 -8.551652 4.523001 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 28 M V30 6 1 5 6 M V30 7 1 5 30 M V30 8 1 6 7 M V30 9 1 6 31 M V30 10 1 7 8 M V30 11 1 7 32 M V30 12 1 8 9 M V30 13 1 8 28 M V30 14 1 9 10 M V30 15 1 9 33 M V30 16 1 9 34 M V30 17 1 10 11 M V30 18 1 10 16 M V30 19 1 11 12 M V30 20 1 11 35 M V30 21 1 12 13 M V30 22 1 12 14 M V30 23 1 14 15 M V30 24 1 14 36 M V30 25 1 15 16 M V30 26 1 15 37 M V30 27 1 16 17 M V30 28 1 17 18 M V30 29 1 18 19 M V30 30 1 18 38 M V30 31 1 18 39 M V30 32 1 19 20 M V30 33 1 19 26 M V30 34 1 20 21 M V30 35 1 20 22 M V30 36 1 22 23 M V30 37 1 22 40 M V30 38 1 23 24 M V30 39 1 23 25 M V30 40 1 25 26 M V30 41 1 25 41 M V30 42 1 26 27 M V30 END BOND M V30 END CTAB M END [\V3000]

3bdf2334659340649ac6ab1f4d3ebe80dd48ed1ab38bee2ae24b50af6a4045bc

[H]C1C([H])C(C(O)O[Li])NC(C([H])([H])C2C([H])C(Cl)C([H])C([H])C2OC([H])([H])C2C(F)C([H])C(F)C([H])C2F)C1[H]

[XYZ] 41 Li1 H12 C20 N1 Cl1 O3 F3 O 1.967 -1.710 2.171 C 2.588 -2.140 3.193 O 2.628 -1.655 4.313 C 3.394 -3.445 2.948 C 4.164 -4.027 3.944 C 4.855 -5.197 3.667 C 4.746 -5.743 2.400 C 3.956 -5.104 1.451 C 3.845 -5.611 0.036 C 4.958 -4.997 -0.781 C 4.786 -3.769 -1.401 C 5.822 -3.187 -2.117 Cl 5.581 -1.646 -2.851 C 7.040 -3.843 -2.236 C 7.231 -5.067 -1.607 C 6.203 -5.638 -0.866 O 6.327 -6.793 -0.152 C 7.287 -7.786 -0.486 C 6.889 -9.052 0.248 C 5.571 -9.501 0.300 F 4.636 -8.847 -0.382 C 5.177 -10.608 1.032 C 6.156 -11.295 1.729 F 5.803 -12.353 2.453 C 7.490 -10.925 1.700 C 7.820 -9.805 0.957 F 9.097 -9.427 0.916 N 3.299 -3.973 1.717 Li 2.347 -2.567 0.759 H 4.215 -3.551 4.917 H 5.468 -5.676 4.422 H 5.269 -6.653 2.136 H 2.873 -5.317 -0.382 H 3.922 -6.702 0.013 H 3.817 -3.259 -1.345 H 7.846 -3.393 -2.802 H 8.192 -5.559 -1.685 H 8.294 -7.483 -0.166 H 7.299 -7.958 -1.573 H 4.141 -10.918 1.056 H 8.244 -11.477 2.245[\XYZ]

[V2000] ChemNLP 3D 41 43 0 0 0 0 0 0 0 0999 V2000 1.9673 -1.7100 2.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5881 -2.1396 3.1927 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6278 -1.6550 4.3128 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3935 -3.4451 2.9479 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1639 -4.0275 3.9436 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8546 -5.1975 3.6671 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7455 -5.7427 2.3997 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9557 -5.1039 1.4512 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8451 -5.6112 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9577 -4.9969 -0.7812 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7856 -3.7688 -1.4006 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8220 -3.1874 -2.1169 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5812 -1.6458 -2.8509 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0396 -3.8427 -2.2356 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2309 -5.0675 -1.6071 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2033 -5.6377 -0.8656 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3271 -6.7929 -0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2868 -7.7856 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8889 -9.0520 0.2479 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5712 -9.5013 0.2997 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6355 -8.8469 -0.3820 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1773 -10.6078 1.0318 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1564 -11.2951 1.7288 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8032 -12.3531 2.4528 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4902 -10.9247 1.7005 C 0 0 0 0 0 3 0 0 0 0 0 0 7.8198 -9.8045 0.9566 C 0 0 0 0 0 3 0 0 0 0 0 0 9.0972 -9.4268 0.9164 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 -3.9734 1.7167 N 0 0 0 0 0 2 0 0 0 0 0 0 2.3465 -2.5674 0.7591 Li 0 0 0 0 0 1 0 0 0 0 0 0 4.2146 -3.5506 4.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4680 -5.6755 4.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2692 -6.6534 2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8732 -5.3172 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9216 -6.7019 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 -3.2589 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8459 -3.3928 -2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1923 -5.5587 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2936 -7.4827 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2987 -7.9577 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1407 -10.9182 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2439 -11.4774 2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 29 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 30 1 0 6 7 1 0 6 31 1 0 7 8 1 0 7 32 1 0 8 9 1 0 8 28 1 0 9 10 1 0 9 33 1 0 9 34 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 36 1 0 15 16 1 0 15 37 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 26 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 40 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 41 1 0 26 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 41 43 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.967343 -1.710047 2.171194 0 M V30 2 C 2.588072 -2.139560 3.192705 0 VAL=3 M V30 3 O 2.627786 -1.655005 4.312777 0 VAL=1 M V30 4 C 3.393513 -3.445065 2.947901 0 VAL=3 M V30 5 C 4.163924 -4.027492 3.943571 0 VAL=3 M V30 6 C 4.854598 -5.197493 3.667146 0 VAL=3 M V30 7 C 4.745542 -5.742669 2.399688 0 VAL=3 M V30 8 C 3.955685 -5.103870 1.451170 0 VAL=3 M V30 9 C 3.845136 -5.611236 0.035812 0 M V30 10 C 4.957726 -4.996948 -0.781190 0 VAL=3 M V30 11 C 4.785558 -3.768779 -1.400586 0 VAL=3 M V30 12 C 5.821961 -3.187355 -2.116894 0 VAL=3 M V30 13 Cl 5.581167 -1.645751 -2.850874 0 M V30 14 C 7.039618 -3.842699 -2.235582 0 VAL=3 M V30 15 C 7.230874 -5.067499 -1.607121 0 VAL=3 M V30 16 C 6.203297 -5.637713 -0.865644 0 VAL=3 M V30 17 O 6.327058 -6.792883 -0.151959 0 M V30 18 C 7.286821 -7.785629 -0.485742 0 M V30 19 C 6.888948 -9.051969 0.247862 0 VAL=3 M V30 20 C 5.571150 -9.501267 0.299733 0 VAL=3 M V30 21 F 4.635535 -8.846921 -0.382007 0 M V30 22 C 5.177295 -10.607754 1.031834 0 VAL=3 M V30 23 C 6.156395 -11.295066 1.728769 0 VAL=3 M V30 24 F 5.803207 -12.353119 2.452826 0 M V30 25 C 7.490197 -10.924706 1.700497 0 VAL=3 M V30 26 C 7.819760 -9.804543 0.956602 0 VAL=3 M V30 27 F 9.097190 -9.426756 0.916397 0 M V30 28 N 3.298975 -3.973436 1.716658 0 VAL=2 M V30 29 Li 2.346524 -2.567355 0.759083 0 VAL=1 M V30 30 H 4.214613 -3.550588 4.917183 0 M V30 31 H 5.467994 -5.675519 4.421982 0 M V30 32 H 5.269241 -6.653356 2.136056 0 M V30 33 H 2.873175 -5.317223 -0.381876 0 M V30 34 H 3.921573 -6.701940 0.013070 0 M V30 35 H 3.817208 -3.258892 -1.344930 0 M V30 36 H 7.845941 -3.392780 -2.801804 0 M V30 37 H 8.192259 -5.558679 -1.684959 0 M V30 38 H 8.293573 -7.482740 -0.166386 0 M V30 39 H 7.298657 -7.957741 -1.572578 0 M V30 40 H 4.140706 -10.918238 1.056135 0 M V30 41 H 8.243920 -11.477434 2.245008 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 29 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 4 5 M V30 6 1 4 28 M V30 7 1 5 6 M V30 8 1 5 30 M V30 9 1 6 7 M V30 10 1 6 31 M V30 11 1 7 8 M V30 12 1 7 32 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 9 10 M V30 16 1 9 33 M V30 17 1 9 34 M V30 18 1 10 11 M V30 19 1 10 16 M V30 20 1 11 12 M V30 21 1 11 35 M V30 22 1 12 13 M V30 23 1 12 14 M V30 24 1 14 15 M V30 25 1 14 36 M V30 26 1 15 16 M V30 27 1 15 37 M V30 28 1 16 17 M V30 29 1 17 18 M V30 30 1 18 19 M V30 31 1 18 38 M V30 32 1 18 39 M V30 33 1 19 20 M V30 34 1 19 26 M V30 35 1 20 21 M V30 36 1 20 22 M V30 37 1 22 23 M V30 38 1 22 40 M V30 39 1 23 24 M V30 40 1 23 25 M V30 41 1 25 26 M V30 42 1 25 41 M V30 43 1 26 27 M V30 END BOND M V30 END CTAB M END [\V3000]

cdaef8f0c590e9ad99e2fefb765e1f75ec30d668b1f961ba3fe664da47d4572c

[H]C1C([H])C(C(O)O)NC(C([H])([H])C2C([H])C(Cl)C([H])C([H])C2OC([H])([H])C2C(F)C([H])C(F)C([H])C2F)C1[H].[Li]

[XYZ] 41 Li1 H12 C20 N1 Cl1 O3 F3 O 2.628 -2.694 3.448 C 2.202 -2.472 2.289 O 1.200 -1.737 2.073 C 2.885 -3.096 1.092 C 2.399 -2.862 -0.190 C 3.053 -3.446 -1.264 C 4.161 -4.241 -1.015 C 4.577 -4.429 0.299 C 5.763 -5.286 0.686 C 6.508 -5.884 -0.477 C 7.667 -5.292 -0.965 C 8.350 -5.864 -2.030 Cl 9.797 -5.124 -2.613 C 7.883 -7.024 -2.631 C 6.723 -7.618 -2.160 C 6.039 -7.055 -1.085 O 4.860 -7.604 -0.631 C 4.890 -8.921 -0.095 C 5.520 -8.913 1.286 C 4.749 -8.810 2.440 F 3.425 -8.818 2.316 C 5.292 -8.719 3.711 C 6.673 -8.728 3.811 F 7.228 -8.635 5.015 C 7.504 -8.836 2.707 C 6.899 -8.925 1.466 F 7.676 -9.039 0.390 N 3.949 -3.862 1.325 Li 1.160 -1.779 3.861 H 1.526 -2.234 -0.329 H 2.709 -3.286 -2.280 H 4.695 -4.711 -1.833 H 5.384 -6.091 1.327 H 6.435 -4.676 1.297 H 8.048 -4.387 -0.507 H 8.421 -7.459 -3.465 H 6.342 -8.514 -2.633 H 5.440 -9.606 -0.756 H 3.847 -9.245 -0.027 H 4.662 -8.635 4.587 H 8.581 -8.846 2.813[\XYZ]

[V2000] ChemNLP 3D 41 42 0 0 0 0 0 0 0 0999 V2000 2.6282 -2.6941 3.4476 O 0 0 0 0 0 1 0 0 0 0 0 0 2.2021 -2.4719 2.2891 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2003 -1.7366 2.0733 O 0 0 0 0 0 1 0 0 0 0 0 0 2.8854 -3.0956 1.0922 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3993 -2.8621 -0.1905 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0525 -3.4456 -1.2644 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1609 -4.2409 -1.0150 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5772 -4.4289 0.2985 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7626 -5.2864 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5075 -5.8844 -0.4767 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6671 -5.2922 -0.9655 C 0 0 0 0 0 3 0 0 0 0 0 0 8.3505 -5.8637 -2.0301 C 0 0 0 0 0 3 0 0 0 0 0 0 9.7968 -5.1236 -2.6134 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8828 -7.0238 -2.6314 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7226 -7.6175 -2.1598 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0388 -7.0554 -1.0855 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8604 -7.6041 -0.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8903 -8.9210 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5196 -8.9131 1.2858 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7494 -8.8100 2.4397 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4251 -8.8181 2.3160 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2920 -8.7186 3.7106 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6734 -8.7277 3.8105 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2277 -8.6349 5.0150 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5041 -8.8364 2.7070 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8987 -8.9245 1.4656 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6758 -9.0389 0.3896 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9494 -3.8620 1.3251 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1601 -1.7786 3.8612 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.5263 -2.2336 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7092 -3.2863 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6947 -4.7108 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3835 -6.0910 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4352 -4.6763 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0482 -4.3865 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4209 -7.4588 -3.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3419 -8.5143 -2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4395 -9.6056 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8472 -9.2448 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6621 -8.6353 4.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5814 -8.8458 2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 30 1 0 6 7 1 0 6 31 1 0 7 8 1 0 7 32 1 0 8 9 1 0 8 28 1 0 9 10 1 0 9 33 1 0 9 34 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 36 1 0 15 16 1 0 15 37 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 26 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 40 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 41 1 0 26 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 41 42 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.628217 -2.694087 3.447648 0 VAL=1 M V30 2 C 2.202097 -2.471852 2.289079 0 VAL=3 M V30 3 O 1.200336 -1.736572 2.073309 0 VAL=1 M V30 4 C 2.885401 -3.095638 1.092204 0 VAL=3 M V30 5 C 2.399338 -2.862065 -0.190492 0 VAL=3 M V30 6 C 3.052541 -3.445603 -1.264431 0 VAL=3 M V30 7 C 4.160928 -4.240891 -1.014972 0 VAL=3 M V30 8 C 4.577202 -4.428942 0.298542 0 VAL=3 M V30 9 C 5.762572 -5.286422 0.686009 0 M V30 10 C 6.507531 -5.884411 -0.476748 0 VAL=3 M V30 11 C 7.667099 -5.292163 -0.965480 0 VAL=3 M V30 12 C 8.350492 -5.863715 -2.030129 0 VAL=3 M V30 13 Cl 9.796804 -5.123585 -2.613350 0 M V30 14 C 7.882824 -7.023796 -2.631429 0 VAL=3 M V30 15 C 6.722630 -7.617539 -2.159806 0 VAL=3 M V30 16 C 6.038814 -7.055355 -1.085471 0 VAL=3 M V30 17 O 4.860444 -7.604104 -0.631043 0 M V30 18 C 4.890340 -8.921012 -0.094982 0 M V30 19 C 5.519636 -8.913138 1.285754 0 VAL=3 M V30 20 C 4.749371 -8.810043 2.439682 0 VAL=3 M V30 21 F 3.425081 -8.818136 2.316017 0 M V30 22 C 5.291971 -8.718554 3.710636 0 VAL=3 M V30 23 C 6.673403 -8.727731 3.810515 0 VAL=3 M V30 24 F 7.227744 -8.634855 5.015020 0 M V30 25 C 7.504087 -8.836441 2.707031 0 VAL=3 M V30 26 C 6.898655 -8.924517 1.465629 0 VAL=3 M V30 27 F 7.675800 -9.038893 0.389576 0 M V30 28 N 3.949437 -3.861959 1.325135 0 VAL=2 M V30 29 Li 1.160061 -1.778569 3.861175 0 VAL=-1 M V30 30 H 1.526268 -2.233603 -0.329360 0 M V30 31 H 2.709174 -3.286308 -2.280462 0 M V30 32 H 4.694697 -4.710778 -1.832721 0 M V30 33 H 5.383524 -6.090974 1.326576 0 M V30 34 H 6.435186 -4.676306 1.297158 0 M V30 35 H 8.048238 -4.386530 -0.507110 0 M V30 36 H 8.420942 -7.458774 -3.464633 0 M V30 37 H 6.341927 -8.514305 -2.633397 0 M V30 38 H 5.439547 -9.605582 -0.756025 0 M V30 39 H 3.847193 -9.244811 -0.027047 0 M V30 40 H 4.662058 -8.635271 4.586914 0 M V30 41 H 8.581395 -8.845766 2.813342 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 28 M V30 6 1 5 6 M V30 7 1 5 30 M V30 8 1 6 7 M V30 9 1 6 31 M V30 10 1 7 8 M V30 11 1 7 32 M V30 12 1 8 9 M V30 13 1 8 28 M V30 14 1 9 10 M V30 15 1 9 33 M V30 16 1 9 34 M V30 17 1 10 11 M V30 18 1 10 16 M V30 19 1 11 12 M V30 20 1 11 35 M V30 21 1 12 13 M V30 22 1 12 14 M V30 23 1 14 15 M V30 24 1 14 36 M V30 25 1 15 16 M V30 26 1 15 37 M V30 27 1 16 17 M V30 28 1 17 18 M V30 29 1 18 19 M V30 30 1 18 38 M V30 31 1 18 39 M V30 32 1 19 20 M V30 33 1 19 26 M V30 34 1 20 21 M V30 35 1 20 22 M V30 36 1 22 23 M V30 37 1 22 40 M V30 38 1 23 24 M V30 39 1 23 25 M V30 40 1 25 26 M V30 41 1 25 41 M V30 42 1 26 27 M V30 END BOND M V30 END CTAB M END [\V3000]

093857b36868f3a4c59864927b699a77bb6582fc01cd8ac43babb332d5572ee0

[H]C1C([H])C(C(O)O)NC(C([H])([H])C2C([H])C(Cl)C([H])C([H])C2OC([H])([H])C2C(F)C([H])C(F)C([H])C2F)C1[H].[Li]

[XYZ] 41 Li1 H12 C20 N1 Cl1 O3 F3 O 3.243 -1.992 -1.795 C 2.777 -1.782 -0.678 O 2.394 -0.737 -0.137 C 2.607 -3.056 0.274 C 2.131 -2.864 1.570 C 1.976 -3.941 2.423 C 2.344 -5.202 1.953 C 2.839 -5.314 0.646 C 3.311 -6.661 0.125 C 4.604 -6.562 -0.648 C 4.682 -6.948 -1.982 C 5.888 -6.885 -2.663 Cl 5.965 -7.370 -4.311 C 7.036 -6.442 -2.018 C 6.974 -6.048 -0.689 C 5.762 -6.107 -0.008 O 5.614 -5.740 1.326 C 6.770 -5.688 2.158 C 7.191 -7.093 2.511 C 6.305 -7.947 3.156 F 5.075 -7.457 3.439 C 6.596 -9.249 3.495 C 7.855 -9.716 3.135 F 8.179 -10.960 3.450 C 8.780 -8.938 2.453 C 8.420 -7.636 2.153 F 9.275 -6.867 1.492 N 2.949 -4.272 -0.164 Li 4.121 -6.233 2.387 H 1.881 -1.861 1.902 H 1.567 -3.824 3.424 H 2.189 -6.105 2.569 H 2.533 -7.122 -0.495 H 3.482 -7.325 1.002 H 3.798 -7.314 -2.490 H 7.983 -6.406 -2.547 H 7.879 -5.696 -0.213 H 6.456 -5.144 3.071 H 7.583 -5.125 1.692 H 5.886 -9.885 4.009 H 9.742 -9.335 2.157[\XYZ]

[V2000] ChemNLP 3D 41 42 0 0 0 0 0 0 0 0999 V2000 3.2429 -1.9922 -1.7952 O 0 0 0 0 0 1 0 0 0 0 0 0 2.7771 -1.7823 -0.6777 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3937 -0.7372 -0.1372 O 0 0 0 0 0 1 0 0 0 0 0 0 2.6074 -3.0564 0.2743 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1306 -2.8642 1.5695 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9755 -3.9414 2.4234 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3439 -5.2024 1.9529 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8391 -5.3140 0.6463 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3112 -6.6614 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -6.5617 -0.6480 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6817 -6.9481 -1.9817 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8884 -6.8848 -2.6633 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9647 -7.3696 -4.3114 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0362 -6.4421 -2.0178 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9745 -6.0480 -0.6894 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7624 -6.1074 -0.0079 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6140 -5.7400 1.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7695 -5.6878 2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1908 -7.0932 2.5109 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3048 -7.9468 3.1560 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0750 -7.4569 3.4391 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5960 -9.2491 3.4954 C 0 0 0 0 0 3 0 0 0 0 0 0 7.8546 -9.7159 3.1351 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1786 -10.9604 3.4504 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7796 -8.9380 2.4533 C 0 0 0 0 0 3 0 0 0 0 0 0 8.4197 -7.6361 2.1532 C 0 0 0 0 0 3 0 0 0 0 0 0 9.2748 -6.8673 1.4915 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 -4.2723 -0.1638 N 0 0 0 0 0 2 0 0 0 0 0 0 4.1213 -6.2334 2.3870 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.8806 -1.8612 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5672 -3.8239 3.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 -6.1050 2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 -7.1224 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4824 -7.3252 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 -7.3143 -2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9831 -6.4060 -2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 -5.6965 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4565 -5.1438 3.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5831 -5.1254 1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8861 -9.8847 4.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7422 -9.3351 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 30 1 0 6 7 1 0 6 31 1 0 7 8 1 0 7 32 1 0 8 9 1 0 8 28 1 0 9 10 1 0 9 33 1 0 9 34 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 36 1 0 15 16 1 0 15 37 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 38 1 0 18 39 1 0 19 20 1 0 19 26 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 40 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 41 1 0 26 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 41 42 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.242901 -1.992162 -1.795234 0 VAL=1 M V30 2 C 2.777132 -1.782320 -0.677663 0 VAL=3 M V30 3 O 2.393654 -0.737221 -0.137200 0 VAL=1 M V30 4 C 2.607366 -3.056354 0.274301 0 VAL=3 M V30 5 C 2.130598 -2.864222 1.569525 0 VAL=3 M V30 6 C 1.975526 -3.941435 2.423394 0 VAL=3 M V30 7 C 2.343924 -5.202405 1.952852 0 VAL=3 M V30 8 C 2.839100 -5.313967 0.646279 0 VAL=3 M V30 9 C 3.311243 -6.661424 0.125160 0 M V30 10 C 4.604200 -6.561742 -0.647972 0 VAL=3 M V30 11 C 4.681704 -6.948102 -1.981686 0 VAL=3 M V30 12 C 5.888368 -6.884848 -2.663314 0 VAL=3 M V30 13 Cl 5.964724 -7.369611 -4.311406 0 M V30 14 C 7.036186 -6.442104 -2.017759 0 VAL=3 M V30 15 C 6.974497 -6.048030 -0.689375 0 VAL=3 M V30 16 C 5.762373 -6.107404 -0.007891 0 VAL=3 M V30 17 O 5.614010 -5.740002 1.326227 0 M V30 18 C 6.769526 -5.687796 2.158236 0 M V30 19 C 7.190788 -7.093153 2.510944 0 VAL=3 M V30 20 C 6.304792 -7.946828 3.155972 0 VAL=3 M V30 21 F 5.074969 -7.456863 3.439148 0 M V30 22 C 6.595958 -9.249146 3.495370 0 VAL=3 M V30 23 C 7.854634 -9.715856 3.135108 0 VAL=3 M V30 24 F 8.178618 -10.960440 3.450404 0 M V30 25 C 8.779552 -8.938028 2.453308 0 VAL=3 M V30 26 C 8.419655 -7.636129 2.153195 0 VAL=3 M V30 27 F 9.274815 -6.867306 1.491518 0 M V30 28 N 2.948738 -4.272277 -0.163804 0 VAL=2 M V30 29 Li 4.121304 -6.233413 2.386987 0 VAL=-1 M V30 30 H 1.880564 -1.861204 1.901753 0 M V30 31 H 1.567209 -3.823911 3.424409 0 M V30 32 H 2.189377 -6.105021 2.569269 0 M V30 33 H 2.533468 -7.122393 -0.494749 0 M V30 34 H 3.482354 -7.325226 1.002023 0 M V30 35 H 3.798144 -7.314260 -2.490308 0 M V30 36 H 7.983100 -6.406044 -2.546923 0 M V30 37 H 7.879298 -5.696464 -0.213216 0 M V30 38 H 6.456451 -5.143754 3.071444 0 M V30 39 H 7.583136 -5.125351 1.692216 0 M V30 40 H 5.886063 -9.884702 4.009482 0 M V30 41 H 9.742203 -9.335101 2.156551 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 28 M V30 6 1 5 6 M V30 7 1 5 30 M V30 8 1 6 7 M V30 9 1 6 31 M V30 10 1 7 8 M V30 11 1 7 32 M V30 12 1 8 9 M V30 13 1 8 28 M V30 14 1 9 10 M V30 15 1 9 33 M V30 16 1 9 34 M V30 17 1 10 11 M V30 18 1 10 16 M V30 19 1 11 12 M V30 20 1 11 35 M V30 21 1 12 13 M V30 22 1 12 14 M V30 23 1 14 15 M V30 24 1 14 36 M V30 25 1 15 16 M V30 26 1 15 37 M V30 27 1 16 17 M V30 28 1 17 18 M V30 29 1 18 19 M V30 30 1 18 38 M V30 31 1 18 39 M V30 32 1 19 20 M V30 33 1 19 26 M V30 34 1 20 21 M V30 35 1 20 22 M V30 36 1 22 23 M V30 37 1 22 40 M V30 38 1 23 24 M V30 39 1 23 25 M V30 40 1 25 26 M V30 41 1 25 41 M V30 42 1 26 27 M V30 END BOND M V30 END CTAB M END [\V3000]

a21f69d891c0b8f52b2b8e9b47ea4b651b4889c80bcbc9dd683cc2e233596c73

[H]C1C([H])C(OC([H])([H])C([H])([H])C([H])([H])C(O)O)C([H])C(C([H])C([H])C2NC3C([H])C(Cl)C(Cl)C([H])C3C([H])C2[H])C1[H].[Li]

[XYZ] 44 Li1 H16 C21 N1 Cl2 O3 O 6.531 0.808 3.399 C 6.229 1.414 2.348 O 6.915 2.354 1.883 C 5.065 0.887 1.501 C 5.657 0.292 0.214 C 6.596 -0.885 0.471 O 7.803 -0.408 1.076 C 8.743 -1.293 1.509 C 8.736 -2.660 1.239 C 9.768 -3.445 1.741 C 10.783 -2.893 2.502 C 10.798 -1.519 2.785 C 11.867 -0.969 3.606 C 11.898 0.272 4.121 C 12.947 0.842 4.947 C 14.098 0.123 5.359 C 15.034 0.731 6.146 C 14.838 2.077 6.533 C 15.740 2.791 7.349 C 15.496 4.100 7.682 Cl 16.613 4.947 8.680 C 14.335 4.753 7.208 Cl 14.051 6.397 7.628 C 13.439 4.082 6.418 C 13.666 2.731 6.067 N 12.753 2.105 5.296 C 9.770 -0.735 2.263 Li 8.139 1.142 2.527 H 4.393 1.710 1.242 H 4.510 0.130 2.061 H 6.206 1.074 -0.324 H 4.852 -0.063 -0.436 H 6.839 -1.372 -0.484 H 6.119 -1.620 1.138 H 7.956 -3.114 0.643 H 9.770 -4.510 1.533 H 11.573 -3.528 2.889 H 12.680 -1.660 3.814 H 11.076 0.966 3.941 H 14.232 -0.907 5.049 H 15.921 0.197 6.474 H 16.631 2.299 7.721 H 12.547 4.576 6.049 H 9.753 0.353 2.402[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 6.5305 0.8085 3.3987 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2294 1.4139 2.3476 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9148 2.3544 1.8832 O 0 0 0 0 0 1 0 0 0 0 0 0 5.0648 0.8872 1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 0.2924 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 -0.8851 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8028 -0.4080 1.0757 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7428 -1.2928 1.5094 C 0 0 0 0 0 3 0 0 0 0 0 0 8.7361 -2.6604 1.2390 C 0 0 0 0 0 3 0 0 0 0 0 0 9.7675 -3.4455 1.7407 C 0 0 0 0 0 3 0 0 0 0 0 0 10.7834 -2.8934 2.5018 C 0 0 0 0 0 3 0 0 0 0 0 0 10.7980 -1.5190 2.7847 C 0 0 0 0 0 3 0 0 0 0 0 0 11.8673 -0.9691 3.6059 C 0 0 0 0 0 3 0 0 0 0 0 0 11.8975 0.2718 4.1208 C 0 0 0 0 0 3 0 0 0 0 0 0 12.9471 0.8418 4.9474 C 0 0 0 0 0 3 0 0 0 0 0 0 14.0984 0.1226 5.3591 C 0 0 0 0 0 3 0 0 0 0 0 0 15.0345 0.7307 6.1464 C 0 0 0 0 0 3 0 0 0 0 0 0 14.8376 2.0767 6.5334 C 0 0 0 0 0 3 0 0 0 0 0 0 15.7398 2.7912 7.3494 C 0 0 0 0 0 3 0 0 0 0 0 0 15.4965 4.1003 7.6818 C 0 0 0 0 0 3 0 0 0 0 0 0 16.6127 4.9467 8.6797 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.3355 4.7534 7.2080 C 0 0 0 0 0 3 0 0 0 0 0 0 14.0514 6.3965 7.6284 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.4390 4.0817 6.4180 C 0 0 0 0 0 3 0 0 0 0 0 0 13.6662 2.7311 6.0672 C 0 0 0 0 0 3 0 0 0 0 0 0 12.7533 2.1047 5.2958 N 0 0 0 0 0 2 0 0 0 0 0 0 9.7705 -0.7348 2.2629 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1390 1.1420 2.5273 Li 0 0 0 0 0 15 0 0 0 0 0 0 4.3933 1.7098 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5100 0.1300 2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2056 1.0744 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8516 -0.0628 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8389 -1.3725 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1195 -1.6200 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9556 -3.1144 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7704 -4.5102 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5727 -3.5276 2.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6797 -1.6602 3.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0765 0.9657 3.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2322 -0.9071 5.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9210 0.1973 6.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6314 2.2992 7.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5475 4.5758 6.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7534 0.3528 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 6 1 0 5 31 1 0 5 32 1 0 6 7 1 0 6 33 1 0 6 34 1 0 7 8 1 0 8 9 1 0 8 27 1 0 9 10 1 0 9 35 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 38 1 0 14 15 1 0 14 39 1 0 15 16 1 0 15 26 1 0 16 17 1 0 16 40 1 0 17 18 1 0 17 41 1 0 18 19 1 0 18 25 1 0 19 20 1 0 19 42 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 43 1 0 25 26 1 0 27 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 O 6.530502 0.808489 3.398738 0 VAL=1 M V30 2 C 6.229407 1.413947 2.347551 0 VAL=3 M V30 3 O 6.914827 2.354427 1.883225 0 VAL=1 M V30 4 C 5.064822 0.887164 1.500714 0 M V30 5 C 5.656628 0.292425 0.213827 0 M V30 6 C 6.596281 -0.885081 0.471415 0 M V30 7 O 7.802818 -0.407977 1.075689 0 M V30 8 C 8.742775 -1.292755 1.509420 0 VAL=3 M V30 9 C 8.736095 -2.660355 1.238988 0 VAL=3 M V30 10 C 9.767539 -3.445488 1.740697 0 VAL=3 M V30 11 C 10.783352 -2.893362 2.501767 0 VAL=3 M V30 12 C 10.797967 -1.518960 2.784681 0 VAL=3 M V30 13 C 11.867286 -0.969098 3.605883 0 VAL=3 M V30 14 C 11.897509 0.271756 4.120841 0 VAL=3 M V30 15 C 12.947089 0.841836 4.947417 0 VAL=3 M V30 16 C 14.098366 0.122550 5.359108 0 VAL=3 M V30 17 C 15.034455 0.730698 6.146387 0 VAL=3 M V30 18 C 14.837582 2.076666 6.533393 0 VAL=3 M V30 19 C 15.739800 2.791240 7.349361 0 VAL=3 M V30 20 C 15.496456 4.100337 7.681845 0 VAL=3 M V30 21 Cl 16.612664 4.946719 8.679723 0 M V30 22 C 14.335499 4.753352 7.207981 0 VAL=3 M V30 23 Cl 14.051410 6.396517 7.628382 0 M V30 24 C 13.439050 4.081650 6.417991 0 VAL=3 M V30 25 C 13.666157 2.731073 6.067190 0 VAL=3 M V30 26 N 12.753317 2.104676 5.295818 0 VAL=2 M V30 27 C 9.770480 -0.734758 2.262858 0 VAL=3 M V30 28 Li 8.138970 1.141985 2.527329 0 VAL=-1 M V30 29 H 4.393341 1.709803 1.242433 0 M V30 30 H 4.510038 0.129972 2.061492 0 M V30 31 H 6.205624 1.074431 -0.323677 0 M V30 32 H 4.851622 -0.062792 -0.435630 0 M V30 33 H 6.838866 -1.372459 -0.484175 0 M V30 34 H 6.119494 -1.620024 1.138382 0 M V30 35 H 7.955600 -3.114402 0.643104 0 M V30 36 H 9.770395 -4.510227 1.532577 0 M V30 37 H 11.572713 -3.527555 2.888725 0 M V30 38 H 12.679739 -1.660167 3.813685 0 M V30 39 H 11.076462 0.965689 3.940636 0 M V30 40 H 14.232174 -0.907067 5.049467 0 M V30 41 H 15.921036 0.197331 6.473798 0 M V30 42 H 16.631423 2.299157 7.721041 0 M V30 43 H 12.547482 4.575831 6.049419 0 M V30 44 H 9.753388 0.352803 2.402200 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 29 M V30 6 1 4 30 M V30 7 1 5 6 M V30 8 1 5 31 M V30 9 1 5 32 M V30 10 1 6 7 M V30 11 1 6 33 M V30 12 1 6 34 M V30 13 1 7 8 M V30 14 1 8 9 M V30 15 1 8 27 M V30 16 1 9 10 M V30 17 1 9 35 M V30 18 1 10 11 M V30 19 1 10 36 M V30 20 1 11 12 M V30 21 1 11 37 M V30 22 1 12 13 M V30 23 1 12 27 M V30 24 1 13 14 M V30 25 1 13 38 M V30 26 1 14 15 M V30 27 1 14 39 M V30 28 1 15 16 M V30 29 1 15 26 M V30 30 1 16 17 M V30 31 1 16 40 M V30 32 1 17 18 M V30 33 1 17 41 M V30 34 1 18 19 M V30 35 1 18 25 M V30 36 1 19 20 M V30 37 1 19 42 M V30 38 1 20 21 M V30 39 1 20 22 M V30 40 1 22 23 M V30 41 1 22 24 M V30 42 1 24 25 M V30 43 1 24 43 M V30 44 1 25 26 M V30 45 1 27 44 M V30 END BOND M V30 END CTAB M END [\V3000]

4015b08ef27e9c9dec4f5631a99f95b1c0cda4dc9beb50fbe9f58c46d3c63cc2

[H]C1C([H])C(OC([H])([H])C([H])([H])C([H])([H])C(O)O)C([H])C(C([H])C([H])C2NC3C([H])C(Cl)C(Cl)C([H])C3C([H])C2[H])C1[H].[Li]

[XYZ] 44 Li1 H16 C21 N1 Cl2 O3 O 8.499 2.431 3.015 C 7.834 1.409 3.318 O 8.239 0.556 4.152 C 6.447 1.169 2.675 C 6.470 1.402 1.162 C 6.944 0.155 0.393 O 8.353 -0.001 0.563 C 8.898 -1.096 1.161 C 8.441 -2.402 1.000 C 9.132 -3.439 1.605 C 10.254 -3.212 2.387 C 10.710 -1.907 2.561 C 11.841 -1.523 3.419 C 11.644 -0.490 4.250 C 12.588 0.305 5.008 C 13.836 -0.165 5.480 C 14.658 0.685 6.166 C 14.259 2.031 6.335 C 15.048 2.994 7.003 C 14.629 4.299 7.098 Cl 15.604 5.450 7.920 C 13.402 4.696 6.519 Cl 12.920 6.346 6.586 C 12.602 3.772 5.899 C 13.003 2.427 5.804 N 12.177 1.554 5.183 C 10.034 -0.861 1.928 Li 9.841 1.456 3.909 H 5.747 1.867 3.146 H 6.125 0.152 2.925 H 7.146 2.232 0.939 H 5.472 1.656 0.804 H 6.754 0.298 -0.686 H 6.403 -0.742 0.734 H 7.577 -2.617 0.380 H 8.773 -4.463 1.473 H 10.758 -4.035 2.888 H 12.788 -2.037 3.323 H 10.635 -0.061 4.293 H 14.110 -1.206 5.321 H 15.610 0.342 6.566 H 15.999 2.701 7.437 H 11.660 4.070 5.454 H 10.413 0.165 1.996[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 8.4986 2.4310 3.0152 O 0 0 0 0 0 1 0 0 0 0 0 0 7.8345 1.4094 3.3175 C 0 0 0 0 0 3 0 0 0 0 0 0 8.2386 0.5559 4.1521 O 0 0 0 0 0 1 0 0 0 0 0 0 6.4473 1.1686 2.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4698 1.4017 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9445 0.1548 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3532 -0.0006 0.5629 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8977 -1.0956 1.1610 C 0 0 0 0 0 3 0 0 0 0 0 0 8.4409 -2.4017 1.0003 C 0 0 0 0 0 3 0 0 0 0 0 0 9.1315 -3.4389 1.6052 C 0 0 0 0 0 3 0 0 0 0 0 0 10.2536 -3.2123 2.3865 C 0 0 0 0 0 3 0 0 0 0 0 0 10.7103 -1.9069 2.5611 C 0 0 0 0 0 3 0 0 0 0 0 0 11.8410 -1.5233 3.4189 C 0 0 0 0 0 3 0 0 0 0 0 0 11.6442 -0.4904 4.2496 C 0 0 0 0 0 3 0 0 0 0 0 0 12.5884 0.3054 5.0076 C 0 0 0 0 0 3 0 0 0 0 0 0 13.8362 -0.1654 5.4804 C 0 0 0 0 0 3 0 0 0 0 0 0 14.6577 0.6851 6.1658 C 0 0 0 0 0 3 0 0 0 0 0 0 14.2595 2.0307 6.3350 C 0 0 0 0 0 3 0 0 0 0 0 0 15.0483 2.9939 7.0026 C 0 0 0 0 0 3 0 0 0 0 0 0 14.6286 4.2986 7.0981 C 0 0 0 0 0 3 0 0 0 0 0 0 15.6038 5.4501 7.9200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.4023 4.6956 6.5189 C 0 0 0 0 0 3 0 0 0 0 0 0 12.9204 6.3459 6.5856 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.6024 3.7722 5.8988 C 0 0 0 0 0 3 0 0 0 0 0 0 13.0028 2.4266 5.8042 C 0 0 0 0 0 3 0 0 0 0 0 0 12.1775 1.5543 5.1833 N 0 0 0 0 0 2 0 0 0 0 0 0 10.0344 -0.8608 1.9283 C 0 0 0 0 0 3 0 0 0 0 0 0 9.8410 1.4558 3.9091 Li 0 0 0 0 0 15 0 0 0 0 0 0 5.7472 1.8671 3.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1249 0.1515 2.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1463 2.2320 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4723 1.6556 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7539 0.2983 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4028 -0.7424 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5766 -2.6170 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7734 -4.4628 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7582 -4.0353 2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7879 -2.0366 3.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6350 -0.0606 4.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1102 -1.2056 5.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6099 0.3416 6.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9988 2.7014 7.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6597 4.0705 5.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4134 0.1649 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 6 1 0 5 31 1 0 5 32 1 0 6 7 1 0 6 33 1 0 6 34 1 0 7 8 1 0 8 9 1 0 8 27 1 0 9 10 1 0 9 35 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 38 1 0 14 15 1 0 14 39 1 0 15 16 1 0 15 26 1 0 16 17 1 0 16 40 1 0 17 18 1 0 17 41 1 0 18 19 1 0 18 25 1 0 19 20 1 0 19 42 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 43 1 0 25 26 1 0 27 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 O 8.498646 2.431018 3.015167 0 VAL=1 M V30 2 C 7.834482 1.409413 3.317513 0 VAL=3 M V30 3 O 8.238574 0.555890 4.152068 0 VAL=1 M V30 4 C 6.447336 1.168620 2.675127 0 M V30 5 C 6.469788 1.401696 1.161770 0 M V30 6 C 6.944493 0.154751 0.393414 0 M V30 7 O 8.353233 -0.000593 0.562856 0 M V30 8 C 8.897699 -1.095577 1.161022 0 VAL=3 M V30 9 C 8.440937 -2.401711 1.000258 0 VAL=3 M V30 10 C 9.131543 -3.438929 1.605191 0 VAL=3 M V30 11 C 10.253589 -3.212321 2.386536 0 VAL=3 M V30 12 C 10.710345 -1.906870 2.561088 0 VAL=3 M V30 13 C 11.840977 -1.523312 3.418895 0 VAL=3 M V30 14 C 11.644156 -0.490359 4.249617 0 VAL=3 M V30 15 C 12.588386 0.305379 5.007609 0 VAL=3 M V30 16 C 13.836228 -0.165427 5.480410 0 VAL=3 M V30 17 C 14.657687 0.685131 6.165788 0 VAL=3 M V30 18 C 14.259474 2.030678 6.335005 0 VAL=3 M V30 19 C 15.048342 2.993938 7.002567 0 VAL=3 M V30 20 C 14.628552 4.298590 7.098136 0 VAL=3 M V30 21 Cl 15.603819 5.450094 7.919987 0 M V30 22 C 13.402350 4.695640 6.518939 0 VAL=3 M V30 23 Cl 12.920366 6.345855 6.585569 0 M V30 24 C 12.602359 3.772160 5.898763 0 VAL=3 M V30 25 C 13.002831 2.426605 5.804225 0 VAL=3 M V30 26 N 12.177463 1.554346 5.183299 0 VAL=2 M V30 27 C 10.034448 -0.860819 1.928257 0 VAL=3 M V30 28 Li 9.841005 1.455789 3.909146 0 VAL=-1 M V30 29 H 5.747178 1.867066 3.146065 0 M V30 30 H 6.124877 0.151537 2.924739 0 M V30 31 H 7.146276 2.232021 0.939025 0 M V30 32 H 5.472312 1.655587 0.804183 0 M V30 33 H 6.753923 0.298269 -0.686490 0 M V30 34 H 6.402765 -0.742371 0.734311 0 M V30 35 H 7.576606 -2.616953 0.380093 0 M V30 36 H 8.773362 -4.462756 1.473024 0 M V30 37 H 10.758167 -4.035314 2.887934 0 M V30 38 H 12.787935 -2.036627 3.322998 0 M V30 39 H 10.634970 -0.060569 4.292528 0 M V30 40 H 14.110160 -1.205579 5.320614 0 M V30 41 H 15.609894 0.341648 6.566293 0 M V30 42 H 15.998818 2.701423 7.436924 0 M V30 43 H 11.659704 4.070475 5.453708 0 M V30 44 H 10.413390 0.164862 1.996355 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 29 M V30 6 1 4 30 M V30 7 1 5 6 M V30 8 1 5 31 M V30 9 1 5 32 M V30 10 1 6 7 M V30 11 1 6 33 M V30 12 1 6 34 M V30 13 1 7 8 M V30 14 1 8 9 M V30 15 1 8 27 M V30 16 1 9 10 M V30 17 1 9 35 M V30 18 1 10 11 M V30 19 1 10 36 M V30 20 1 11 12 M V30 21 1 11 37 M V30 22 1 12 13 M V30 23 1 12 27 M V30 24 1 13 14 M V30 25 1 13 38 M V30 26 1 14 15 M V30 27 1 14 39 M V30 28 1 15 16 M V30 29 1 15 26 M V30 30 1 16 17 M V30 31 1 16 40 M V30 32 1 17 18 M V30 33 1 17 41 M V30 34 1 18 19 M V30 35 1 18 25 M V30 36 1 19 20 M V30 37 1 19 42 M V30 38 1 20 21 M V30 39 1 20 22 M V30 40 1 22 23 M V30 41 1 22 24 M V30 42 1 24 25 M V30 43 1 24 43 M V30 44 1 25 26 M V30 45 1 27 44 M V30 END BOND M V30 END CTAB M END [\V3000]

efecdffbb9ead19e22b2f743811658f7d47df28feba5c953b0ce7027cf60d29f

[H]C1C([H])C(OC([H])([H])C([H])([H])C([H])([H])C(O)O)C([H])C(C([H])C([H])C2NC3C([H])C(Cl)C(Cl)C([H])C3C([H])C2[H])C1[H].[Li]

[XYZ] 44 Li1 H16 C21 N1 Cl2 O3 O 3.101 -0.820 -0.961 C 4.112 -0.529 -0.274 O 4.189 -0.807 0.949 C 5.271 0.181 -0.975 C 6.321 0.726 -0.008 C 7.132 -0.390 0.651 O 8.191 0.239 1.370 C 9.073 -0.506 2.083 C 9.074 -1.901 2.111 C 10.026 -2.566 2.875 C 10.973 -1.868 3.602 C 10.985 -0.465 3.582 C 11.952 0.317 4.335 C 13.076 -0.151 4.907 C 13.988 0.695 5.656 C 15.211 0.162 6.142 C 16.068 0.956 6.848 C 15.713 2.306 7.081 C 16.528 3.208 7.798 C 16.130 4.507 7.993 Cl 17.144 5.587 8.871 C 14.895 4.958 7.478 Cl 14.405 6.589 7.730 C 14.084 4.103 6.779 C 14.471 2.761 6.562 N 13.639 1.954 5.869 C 10.022 0.202 2.821 Li 2.535 -1.408 0.623 H 4.846 0.991 -1.574 H 5.716 -0.534 -1.675 H 5.833 1.322 0.769 H 7.010 1.379 -0.549 H 7.542 -1.067 -0.114 H 6.503 -0.972 1.340 H 8.346 -2.475 1.552 H 10.021 -3.650 2.901 H 11.694 -2.414 4.200 H 11.741 1.382 4.421 H 13.361 -1.195 4.823 H 15.450 -0.875 5.939 H 17.008 0.570 7.230 H 17.478 2.871 8.196 H 13.134 4.443 6.385 H 10.006 1.286 2.788[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 3.1013 -0.8196 -0.9607 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1115 -0.5290 -0.2739 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1893 -0.8069 0.9494 O 0 0 0 0 0 1 0 0 0 0 0 0 5.2710 0.1807 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3206 0.7255 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1317 -0.3899 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1911 0.2388 1.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0735 -0.5063 2.0832 C 0 0 0 0 0 3 0 0 0 0 0 0 9.0738 -1.9010 2.1111 C 0 0 0 0 0 3 0 0 0 0 0 0 10.0261 -2.5658 2.8749 C 0 0 0 0 0 3 0 0 0 0 0 0 10.9733 -1.8682 3.6023 C 0 0 0 0 0 3 0 0 0 0 0 0 10.9847 -0.4654 3.5817 C 0 0 0 0 0 3 0 0 0 0 0 0 11.9522 0.3173 4.3347 C 0 0 0 0 0 3 0 0 0 0 0 0 13.0760 -0.1513 4.9073 C 0 0 0 0 0 3 0 0 0 0 0 0 13.9877 0.6953 5.6560 C 0 0 0 0 0 3 0 0 0 0 0 0 15.2105 0.1624 6.1416 C 0 0 0 0 0 3 0 0 0 0 0 0 16.0680 0.9563 6.8483 C 0 0 0 0 0 3 0 0 0 0 0 0 15.7133 2.3056 7.0814 C 0 0 0 0 0 3 0 0 0 0 0 0 16.5276 3.2081 7.7976 C 0 0 0 0 0 3 0 0 0 0 0 0 16.1304 4.5070 7.9931 C 0 0 0 0 0 3 0 0 0 0 0 0 17.1437 5.5866 8.8708 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.8947 4.9585 7.4780 C 0 0 0 0 0 3 0 0 0 0 0 0 14.4055 6.5892 7.7300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.0842 4.1027 6.7786 C 0 0 0 0 0 3 0 0 0 0 0 0 14.4712 2.7605 6.5624 C 0 0 0 0 0 3 0 0 0 0 0 0 13.6392 1.9543 5.8693 N 0 0 0 0 0 2 0 0 0 0 0 0 10.0222 0.2022 2.8209 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5348 -1.4082 0.6226 Li 0 0 0 0 0 15 0 0 0 0 0 0 4.8460 0.9909 -1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7165 -0.5338 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8332 1.3218 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0104 1.3788 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5418 -1.0670 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5026 -0.9717 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3461 -2.4748 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0207 -3.6503 2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6937 -2.4142 4.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7413 1.3817 4.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3610 -1.1955 4.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4503 -0.8751 5.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0081 0.5704 7.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4783 2.8710 8.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1342 4.4430 6.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0056 1.2858 2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 6 1 0 5 31 1 0 5 32 1 0 6 7 1 0 6 33 1 0 6 34 1 0 7 8 1 0 8 9 1 0 8 27 1 0 9 10 1 0 9 35 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 38 1 0 14 15 1 0 14 39 1 0 15 16 1 0 15 26 1 0 16 17 1 0 16 40 1 0 17 18 1 0 17 41 1 0 18 19 1 0 18 25 1 0 19 20 1 0 19 42 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 43 1 0 25 26 1 0 27 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 O 3.101288 -0.819602 -0.960662 0 VAL=1 M V30 2 C 4.111548 -0.529000 -0.273928 0 VAL=3 M V30 3 O 4.189346 -0.806869 0.949393 0 VAL=1 M V30 4 C 5.270998 0.180735 -0.975226 0 M V30 5 C 6.320639 0.725535 -0.008137 0 M V30 6 C 7.131747 -0.389853 0.651482 0 M V30 7 O 8.191139 0.238831 1.369597 0 M V30 8 C 9.073467 -0.506269 2.083211 0 VAL=3 M V30 9 C 9.073813 -1.900956 2.111126 0 VAL=3 M V30 10 C 10.026085 -2.565771 2.874926 0 VAL=3 M V30 11 C 10.973255 -1.868178 3.602258 0 VAL=3 M V30 12 C 10.984727 -0.465401 3.581743 0 VAL=3 M V30 13 C 11.952171 0.317276 4.334651 0 VAL=3 M V30 14 C 13.076050 -0.151256 4.907322 0 VAL=3 M V30 15 C 13.987692 0.695303 5.655978 0 VAL=3 M V30 16 C 15.210515 0.162423 6.141609 0 VAL=3 M V30 17 C 16.067955 0.956310 6.848276 0 VAL=3 M V30 18 C 15.713341 2.305637 7.081414 0 VAL=3 M V30 19 C 16.527603 3.208056 7.797607 0 VAL=3 M V30 20 C 16.130378 4.507000 7.993116 0 VAL=3 M V30 21 Cl 17.143668 5.586619 8.870790 0 M V30 22 C 14.894684 4.958469 7.478003 0 VAL=3 M V30 23 Cl 14.405469 6.589150 7.729961 0 M V30 24 C 14.084204 4.102658 6.778559 0 VAL=3 M V30 25 C 14.471156 2.760541 6.562380 0 VAL=3 M V30 26 N 13.639205 1.954266 5.869257 0 VAL=2 M V30 27 C 10.022197 0.202213 2.820944 0 VAL=3 M V30 28 Li 2.534766 -1.408193 0.622574 0 VAL=-1 M V30 29 H 4.846012 0.990851 -1.573764 0 M V30 30 H 5.716452 -0.533798 -1.675040 0 M V30 31 H 5.833200 1.321765 0.769251 0 M V30 32 H 7.010447 1.378802 -0.549215 0 M V30 33 H 7.541757 -1.066985 -0.113809 0 M V30 34 H 6.502617 -0.971654 1.340342 0 M V30 35 H 8.346074 -2.474834 1.552036 0 M V30 36 H 10.020733 -3.650262 2.900504 0 M V30 37 H 11.693713 -2.414239 4.200023 0 M V30 38 H 11.741279 1.381655 4.421153 0 M V30 39 H 13.360976 -1.195495 4.822691 0 M V30 40 H 15.450337 -0.875072 5.939064 0 M V30 41 H 17.008095 0.570404 7.229609 0 M V30 42 H 17.478251 2.870968 8.196203 0 M V30 43 H 13.134188 4.442992 6.385215 0 M V30 44 H 10.005559 1.285841 2.787921 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 29 M V30 6 1 4 30 M V30 7 1 5 6 M V30 8 1 5 31 M V30 9 1 5 32 M V30 10 1 6 7 M V30 11 1 6 33 M V30 12 1 6 34 M V30 13 1 7 8 M V30 14 1 8 9 M V30 15 1 8 27 M V30 16 1 9 10 M V30 17 1 9 35 M V30 18 1 10 11 M V30 19 1 10 36 M V30 20 1 11 12 M V30 21 1 11 37 M V30 22 1 12 13 M V30 23 1 12 27 M V30 24 1 13 14 M V30 25 1 13 38 M V30 26 1 14 15 M V30 27 1 14 39 M V30 28 1 15 16 M V30 29 1 15 26 M V30 30 1 16 17 M V30 31 1 16 40 M V30 32 1 17 18 M V30 33 1 17 41 M V30 34 1 18 19 M V30 35 1 18 25 M V30 36 1 19 20 M V30 37 1 19 42 M V30 38 1 20 21 M V30 39 1 20 22 M V30 40 1 22 23 M V30 41 1 22 24 M V30 42 1 24 25 M V30 43 1 24 43 M V30 44 1 25 26 M V30 45 1 27 44 M V30 END BOND M V30 END CTAB M END [\V3000]

958e8438a9f177172dd17adc663b398b35e83080c8fb9637f5d7e3031a1593d2

[H]C1C([H])C(OC([H])([H])C([H])([H])C([H])([H])C(O)O)C([H])C(C([H])C([H])C2NC3C([H])C(Cl)C(Cl)C([H])C3C([H])C2[H])C1[H].[Li]

[XYZ] 44 Li1 H16 C21 N1 Cl2 O3 O 5.840 1.230 -0.543 C 5.184 0.885 0.473 O 4.014 0.442 0.394 C 5.880 0.953 1.832 C 7.133 0.058 1.800 C 6.979 -1.199 2.663 O 7.856 -2.234 2.235 C 9.200 -2.158 2.427 C 9.962 -3.164 1.822 C 11.338 -3.177 1.985 C 11.966 -2.196 2.739 C 11.216 -1.177 3.339 C 11.902 -0.149 4.102 C 11.350 0.965 4.621 C 12.121 1.942 5.364 C 11.485 3.079 5.930 C 12.217 3.985 6.645 C 13.606 3.767 6.804 C 14.452 4.637 7.525 C 15.793 4.370 7.641 Cl 16.806 5.441 8.533 C 16.350 3.219 7.036 Cl 18.033 2.897 7.186 C 15.549 2.359 6.330 C 14.166 2.610 6.199 N 13.422 1.732 5.497 C 9.825 -1.175 3.181 Li 4.664 0.097 -1.261 H 5.188 0.647 2.623 H 6.170 1.989 2.011 H 8.011 0.624 2.121 H 7.323 -0.266 0.770 H 5.974 -1.621 2.546 H 7.133 -0.975 3.727 H 9.458 -3.922 1.232 H 11.926 -3.956 1.515 H 13.043 -2.213 2.859 H 12.971 -0.300 4.246 H 10.291 1.183 4.507 H 10.419 3.218 5.788 H 11.756 4.859 7.088 H 14.036 5.522 7.990 H 15.965 1.474 5.863 H 9.238 -0.403 3.662[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 5.8398 1.2299 -0.5428 O 0 0 0 0 0 1 0 0 0 0 0 0 5.1841 0.8852 0.4731 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0144 0.4423 0.3936 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8804 0.9525 1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1334 0.0584 1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9791 -1.1994 2.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8558 -2.2343 2.2345 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2000 -2.1581 2.4267 C 0 0 0 0 0 3 0 0 0 0 0 0 9.9621 -3.1641 1.8219 C 0 0 0 0 0 3 0 0 0 0 0 0 11.3378 -3.1766 1.9851 C 0 0 0 0 0 3 0 0 0 0 0 0 11.9657 -2.1957 2.7387 C 0 0 0 0 0 3 0 0 0 0 0 0 11.2161 -1.1772 3.3395 C 0 0 0 0 0 3 0 0 0 0 0 0 11.9017 -0.1487 4.1022 C 0 0 0 0 0 3 0 0 0 0 0 0 11.3505 0.9650 4.6214 C 0 0 0 0 0 3 0 0 0 0 0 0 12.1209 1.9423 5.3644 C 0 0 0 0 0 3 0 0 0 0 0 0 11.4848 3.0788 5.9304 C 0 0 0 0 0 3 0 0 0 0 0 0 12.2166 3.9847 6.6449 C 0 0 0 0 0 3 0 0 0 0 0 0 13.6065 3.7672 6.8037 C 0 0 0 0 0 3 0 0 0 0 0 0 14.4517 4.6368 7.5249 C 0 0 0 0 0 3 0 0 0 0 0 0 15.7928 4.3703 7.6415 C 0 0 0 0 0 3 0 0 0 0 0 0 16.8061 5.4415 8.5326 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.3498 3.2186 7.0360 C 0 0 0 0 0 3 0 0 0 0 0 0 18.0333 2.8974 7.1859 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.5491 2.3591 6.3298 C 0 0 0 0 0 3 0 0 0 0 0 0 14.1656 2.6098 6.1994 C 0 0 0 0 0 3 0 0 0 0 0 0 13.4216 1.7318 5.4968 N 0 0 0 0 0 2 0 0 0 0 0 0 9.8253 -1.1748 3.1808 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6641 0.0971 -1.2613 Li 0 0 0 0 0 15 0 0 0 0 0 0 5.1882 0.6465 2.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1698 1.9895 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0109 0.6243 2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3229 -0.2656 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9739 -1.6211 2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1327 -0.9750 3.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4578 -3.9220 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9257 -3.9560 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0432 -2.2128 2.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9706 -0.2995 4.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2914 1.1826 4.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4191 3.2177 5.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7556 4.8587 7.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0356 5.5224 7.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9651 1.4743 5.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2377 -0.4028 3.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 6 1 0 5 31 1 0 5 32 1 0 6 7 1 0 6 33 1 0 6 34 1 0 7 8 1 0 8 9 1 0 8 27 1 0 9 10 1 0 9 35 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 38 1 0 14 15 1 0 14 39 1 0 15 16 1 0 15 26 1 0 16 17 1 0 16 40 1 0 17 18 1 0 17 41 1 0 18 19 1 0 18 25 1 0 19 20 1 0 19 42 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 43 1 0 25 26 1 0 27 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 O 5.839774 1.229884 -0.542765 0 VAL=1 M V30 2 C 5.184081 0.885170 0.473062 0 VAL=3 M V30 3 O 4.014372 0.442251 0.393637 0 VAL=1 M V30 4 C 5.880447 0.952514 1.832167 0 M V30 5 C 7.133357 0.058370 1.799719 0 M V30 6 C 6.979115 -1.199449 2.662633 0 M V30 7 O 7.855822 -2.234343 2.234526 0 M V30 8 C 9.199979 -2.158133 2.426698 0 VAL=3 M V30 9 C 9.962115 -3.164114 1.821940 0 VAL=3 M V30 10 C 11.337763 -3.176605 1.985150 0 VAL=3 M V30 11 C 11.965707 -2.195657 2.738675 0 VAL=3 M V30 12 C 11.216101 -1.177188 3.339473 0 VAL=3 M V30 13 C 11.901750 -0.148654 4.102226 0 VAL=3 M V30 14 C 11.350467 0.965006 4.621360 0 VAL=3 M V30 15 C 12.120896 1.942263 5.364363 0 VAL=3 M V30 16 C 11.484795 3.078751 5.930384 0 VAL=3 M V30 17 C 12.216558 3.984685 6.644923 0 VAL=3 M V30 18 C 13.606478 3.767242 6.803748 0 VAL=3 M V30 19 C 14.451679 4.636761 7.524937 0 VAL=3 M V30 20 C 15.792830 4.370312 7.641472 0 VAL=3 M V30 21 Cl 16.806061 5.441488 8.532557 0 M V30 22 C 16.349844 3.218593 7.035971 0 VAL=3 M V30 23 Cl 18.033347 2.897365 7.185895 0 M V30 24 C 15.549051 2.359141 6.329757 0 VAL=3 M V30 25 C 14.165606 2.609827 6.199402 0 VAL=3 M V30 26 N 13.421629 1.731839 5.496760 0 VAL=2 M V30 27 C 9.825347 -1.174786 3.180824 0 VAL=3 M V30 28 Li 4.664132 0.097140 -1.261269 0 VAL=-1 M V30 29 H 5.188231 0.646536 2.622879 0 M V30 30 H 6.169845 1.989470 2.010636 0 M V30 31 H 8.010903 0.624272 2.121091 0 M V30 32 H 7.322925 -0.265600 0.769621 0 M V30 33 H 5.973932 -1.621114 2.546151 0 M V30 34 H 7.132726 -0.974989 3.727401 0 M V30 35 H 9.457760 -3.921986 1.232494 0 M V30 36 H 11.925714 -3.956001 1.514633 0 M V30 37 H 13.043219 -2.212843 2.859106 0 M V30 38 H 12.970631 -0.299501 4.246458 0 M V30 39 H 10.291408 1.182629 4.507168 0 M V30 40 H 10.419115 3.217689 5.788039 0 M V30 41 H 11.755634 4.858714 7.087913 0 M V30 42 H 14.035649 5.522425 7.989957 0 M V30 43 H 15.965098 1.474281 5.862530 0 M V30 44 H 9.237723 -0.402814 3.661961 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 29 M V30 6 1 4 30 M V30 7 1 5 6 M V30 8 1 5 31 M V30 9 1 5 32 M V30 10 1 6 7 M V30 11 1 6 33 M V30 12 1 6 34 M V30 13 1 7 8 M V30 14 1 8 9 M V30 15 1 8 27 M V30 16 1 9 10 M V30 17 1 9 35 M V30 18 1 10 11 M V30 19 1 10 36 M V30 20 1 11 12 M V30 21 1 11 37 M V30 22 1 12 13 M V30 23 1 12 27 M V30 24 1 13 14 M V30 25 1 13 38 M V30 26 1 14 15 M V30 27 1 14 39 M V30 28 1 15 16 M V30 29 1 15 26 M V30 30 1 16 17 M V30 31 1 16 40 M V30 32 1 17 18 M V30 33 1 17 41 M V30 34 1 18 19 M V30 35 1 18 25 M V30 36 1 19 20 M V30 37 1 19 42 M V30 38 1 20 21 M V30 39 1 20 22 M V30 40 1 22 23 M V30 41 1 22 24 M V30 42 1 24 25 M V30 43 1 24 43 M V30 44 1 25 26 M V30 45 1 27 44 M V30 END BOND M V30 END CTAB M END [\V3000]

2932b585e8a1eb54a3937125a5fd04cc0be3aabc648879a8349dffced9510ca1

[H]C1C([H])C(OC([H])([H])C([H])([H])C([H])([H])C(O)O)C([H])C(C([H])C([H])C2NC3C([H])C(Cl)C(Cl)C([H])C3C([H])C2[H])C1[H].[Li]

[XYZ] 44 Li1 H16 C21 N1 Cl2 O3 O 6.936 2.764 2.463 C 7.710 1.885 2.841 O 8.937 1.852 2.918 C 6.979 0.492 3.224 C 6.505 -0.047 1.879 C 7.634 -0.113 0.809 O 8.032 -1.469 0.679 C 9.018 -2.001 1.497 C 9.125 -3.394 1.442 C 10.122 -4.022 2.162 C 11.020 -3.288 2.923 C 10.911 -1.892 2.992 C 11.886 -1.159 3.783 C 11.832 0.154 4.077 C 12.764 0.902 4.883 C 13.986 0.395 5.408 C 14.792 1.210 6.154 C 14.389 2.540 6.400 C 15.137 3.469 7.152 C 14.687 4.758 7.327 Cl 15.637 5.876 8.238 C 13.458 5.178 6.769 Cl 12.919 6.791 6.981 C 12.691 4.289 6.043 C 13.154 2.963 5.844 N 12.381 2.156 5.107 C 9.880 -1.252 2.277 Li 5.790 -0.999 0.225 H 6.128 0.696 3.875 H 7.655 -0.223 3.703 H 5.687 0.606 1.484 H 6.088 -1.098 1.969 H 8.466 0.565 1.021 H 7.206 0.147 -0.198 H 8.429 -3.956 0.823 H 10.209 -5.100 2.128 H 11.809 -3.786 3.470 H 12.700 -1.759 4.158 H 10.990 0.757 3.709 H 14.271 -0.624 5.204 H 15.735 0.849 6.548 H 16.081 3.164 7.600 H 11.744 4.587 5.616 H 9.787 -0.183 2.335[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 6.9356 2.7642 2.4635 O 0 0 0 0 0 1 0 0 0 0 0 0 7.7096 1.8855 2.8407 C 0 0 0 0 0 3 0 0 0 0 0 0 8.9372 1.8521 2.9180 O 0 0 0 0 0 1 0 0 0 0 0 0 6.9792 0.4919 3.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5047 -0.0474 1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6336 -0.1127 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0321 -1.4686 0.6786 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0176 -2.0010 1.4968 C 0 0 0 0 0 3 0 0 0 0 0 0 9.1251 -3.3935 1.4423 C 0 0 0 0 0 3 0 0 0 0 0 0 10.1224 -4.0222 2.1617 C 0 0 0 0 0 3 0 0 0 0 0 0 11.0202 -3.2876 2.9228 C 0 0 0 0 0 3 0 0 0 0 0 0 10.9106 -1.8919 2.9917 C 0 0 0 0 0 3 0 0 0 0 0 0 11.8859 -1.1588 3.7834 C 0 0 0 0 0 3 0 0 0 0 0 0 11.8321 0.1538 4.0773 C 0 0 0 0 0 3 0 0 0 0 0 0 12.7636 0.9025 4.8831 C 0 0 0 0 0 3 0 0 0 0 0 0 13.9857 0.3946 5.4076 C 0 0 0 0 0 3 0 0 0 0 0 0 14.7917 1.2100 6.1537 C 0 0 0 0 0 3 0 0 0 0 0 0 14.3887 2.5404 6.4004 C 0 0 0 0 0 3 0 0 0 0 0 0 15.1369 3.4688 7.1520 C 0 0 0 0 0 3 0 0 0 0 0 0 14.6872 4.7575 7.3271 C 0 0 0 0 0 3 0 0 0 0 0 0 15.6374 5.8756 8.2382 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.4583 5.1784 6.7691 C 0 0 0 0 0 3 0 0 0 0 0 0 12.9189 6.7910 6.9813 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.6913 4.2895 6.0434 C 0 0 0 0 0 3 0 0 0 0 0 0 13.1536 2.9633 5.8439 C 0 0 0 0 0 3 0 0 0 0 0 0 12.3808 2.1557 5.1068 N 0 0 0 0 0 2 0 0 0 0 0 0 9.8796 -1.2521 2.2774 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7896 -0.9993 0.2249 Li 0 0 0 0 0 15 0 0 0 0 0 0 6.1276 0.6960 3.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6551 -0.2233 3.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 0.6063 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 -1.0976 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4657 0.5647 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2065 0.1466 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4287 -3.9559 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2094 -5.0997 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8087 -3.7857 3.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7005 -1.7592 4.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9898 0.7568 3.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2709 -0.6239 5.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7351 0.8490 6.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0815 3.1640 7.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7437 4.5874 5.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7872 -0.1834 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 6 1 0 5 31 1 0 5 32 1 0 6 7 1 0 6 33 1 0 6 34 1 0 7 8 1 0 8 9 1 0 8 27 1 0 9 10 1 0 9 35 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 38 1 0 14 15 1 0 14 39 1 0 15 16 1 0 15 26 1 0 16 17 1 0 16 40 1 0 17 18 1 0 17 41 1 0 18 19 1 0 18 25 1 0 19 20 1 0 19 42 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 43 1 0 25 26 1 0 27 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 O 6.935570 2.764188 2.463479 0 VAL=1 M V30 2 C 7.709628 1.885489 2.840713 0 VAL=3 M V30 3 O 8.937236 1.852141 2.917993 0 VAL=1 M V30 4 C 6.979188 0.491927 3.224233 0 M V30 5 C 6.504675 -0.047400 1.878976 0 M V30 6 C 7.633596 -0.112686 0.809409 0 M V30 7 O 8.032141 -1.468551 0.678577 0 M V30 8 C 9.017638 -2.001023 1.496776 0 VAL=3 M V30 9 C 9.125120 -3.393550 1.442323 0 VAL=3 M V30 10 C 10.122412 -4.022216 2.161655 0 VAL=3 M V30 11 C 11.020243 -3.287630 2.922819 0 VAL=3 M V30 12 C 10.910554 -1.891856 2.991667 0 VAL=3 M V30 13 C 11.885939 -1.158808 3.783356 0 VAL=3 M V30 14 C 11.832083 0.153800 4.077341 0 VAL=3 M V30 15 C 12.763578 0.902499 4.883082 0 VAL=3 M V30 16 C 13.985661 0.394643 5.407627 0 VAL=3 M V30 17 C 14.791663 1.210018 6.153705 0 VAL=3 M V30 18 C 14.388654 2.540407 6.400403 0 VAL=3 M V30 19 C 15.136869 3.468764 7.151973 0 VAL=3 M V30 20 C 14.687241 4.757508 7.327120 0 VAL=3 M V30 21 Cl 15.637398 5.875574 8.238161 0 M V30 22 C 13.458251 5.178350 6.769114 0 VAL=3 M V30 23 Cl 12.918854 6.790965 6.981335 0 M V30 24 C 12.691299 4.289487 6.043390 0 VAL=3 M V30 25 C 13.153591 2.963301 5.843879 0 VAL=3 M V30 26 N 12.380831 2.155729 5.106777 0 VAL=2 M V30 27 C 9.879635 -1.252083 2.277413 0 VAL=3 M V30 28 Li 5.789559 -0.999315 0.224924 0 VAL=-1 M V30 29 H 6.127606 0.695992 3.874695 0 M V30 30 H 7.655122 -0.223340 3.703114 0 M V30 31 H 5.687452 0.606319 1.484061 0 M V30 32 H 6.087523 -1.097551 1.968812 0 M V30 33 H 8.465678 0.564676 1.021216 0 M V30 34 H 7.206466 0.146558 -0.198244 0 M V30 35 H 8.428673 -3.955913 0.823320 0 M V30 36 H 10.209421 -5.099748 2.127751 0 M V30 37 H 11.808656 -3.785716 3.470416 0 M V30 38 H 12.700455 -1.759219 4.158135 0 M V30 39 H 10.989792 0.756840 3.708959 0 M V30 40 H 14.270869 -0.623913 5.203537 0 M V30 41 H 15.735103 0.848991 6.548083 0 M V30 42 H 16.081476 3.164019 7.599674 0 M V30 43 H 11.743727 4.587425 5.615974 0 M V30 44 H 9.787210 -0.183391 2.334974 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 29 M V30 6 1 4 30 M V30 7 1 5 6 M V30 8 1 5 31 M V30 9 1 5 32 M V30 10 1 6 7 M V30 11 1 6 33 M V30 12 1 6 34 M V30 13 1 7 8 M V30 14 1 8 9 M V30 15 1 8 27 M V30 16 1 9 10 M V30 17 1 9 35 M V30 18 1 10 11 M V30 19 1 10 36 M V30 20 1 11 12 M V30 21 1 11 37 M V30 22 1 12 13 M V30 23 1 12 27 M V30 24 1 13 14 M V30 25 1 13 38 M V30 26 1 14 15 M V30 27 1 14 39 M V30 28 1 15 16 M V30 29 1 15 26 M V30 30 1 16 17 M V30 31 1 16 40 M V30 32 1 17 18 M V30 33 1 17 41 M V30 34 1 18 19 M V30 35 1 18 25 M V30 36 1 19 20 M V30 37 1 19 42 M V30 38 1 20 21 M V30 39 1 20 22 M V30 40 1 22 23 M V30 41 1 22 24 M V30 42 1 24 25 M V30 43 1 24 43 M V30 44 1 25 26 M V30 45 1 27 44 M V30 END BOND M V30 END CTAB M END [\V3000]

f1bf3de1557a86aef4428d510c7bca621bf230c5128980fc1011e2e540114b6d

[H]C1C([H])C(OC([H])([H])C([H])([H])C([H])([H])C23O[K]2O3)C([H])C(C([H])C([H])C2NC3C([H])C(Cl)C(Cl)C([H])C3C([H])C2[H])C1[H]

[XYZ] 44 K1 H16 C21 N1 Cl2 O3 O 3.937 -2.314 3.399 C 3.821 -1.093 3.160 O 3.362 -0.593 2.110 C 4.336 -0.100 4.243 C 5.425 0.824 3.682 C 6.774 0.130 3.490 O 6.744 -0.619 2.267 C 7.873 -1.255 1.835 C 7.805 -1.823 0.557 C 8.901 -2.501 0.045 C 10.066 -2.608 0.788 C 10.160 -2.020 2.056 C 11.417 -2.119 2.787 C 11.755 -1.384 3.862 C 13.011 -1.458 4.591 C 14.010 -2.434 4.340 C 15.157 -2.440 5.082 C 15.328 -1.466 6.093 C 16.470 -1.389 6.918 C 16.570 -0.424 7.888 Cl 17.971 -0.355 8.884 C 15.527 0.513 8.074 Cl 15.664 1.713 9.297 C 14.409 0.464 7.284 C 14.282 -0.524 6.280 N 13.158 -0.541 5.534 C 9.045 -1.351 2.578 K 4.910 -2.186 1.238 H 4.710 -0.653 5.111 H 3.485 0.509 4.562 H 5.580 1.663 4.367 H 5.100 1.236 2.716 H 6.982 -0.547 4.334 H 7.574 0.884 3.427 H 6.892 -1.693 -0.042 H 8.848 -2.937 -0.948 H 10.917 -3.139 0.375 H 12.126 -2.832 2.375 H 11.074 -0.633 4.255 H 13.859 -3.180 3.568 H 15.928 -3.184 4.910 H 17.275 -2.103 6.786 H 13.607 1.181 7.414 H 9.098 -0.920 3.569[\XYZ]

[V2000] ChemNLP 3D 44 48 0 0 0 0 0 0 0 0999 V2000 3.9366 -2.3135 3.3988 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8206 -1.0927 3.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3621 -0.5933 2.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 -0.0995 4.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4251 0.8244 3.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7739 0.1301 3.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7438 -0.6190 2.2669 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8727 -1.2550 1.8353 C 0 0 0 0 0 3 0 0 0 0 0 0 7.8045 -1.8234 0.5565 C 0 0 0 0 0 3 0 0 0 0 0 0 8.9008 -2.5010 0.0448 C 0 0 0 0 0 3 0 0 0 0 0 0 10.0664 -2.6085 0.7881 C 0 0 0 0 0 3 0 0 0 0 0 0 10.1603 -2.0203 2.0555 C 0 0 0 0 0 3 0 0 0 0 0 0 11.4170 -2.1185 2.7875 C 0 0 0 0 0 3 0 0 0 0 0 0 11.7546 -1.3839 3.8615 C 0 0 0 0 0 3 0 0 0 0 0 0 13.0111 -1.4581 4.5907 C 0 0 0 0 0 3 0 0 0 0 0 0 14.0097 -2.4338 4.3396 C 0 0 0 0 0 3 0 0 0 0 0 0 15.1570 -2.4400 5.0819 C 0 0 0 0 0 3 0 0 0 0 0 0 15.3285 -1.4659 6.0926 C 0 0 0 0 0 3 0 0 0 0 0 0 16.4703 -1.3894 6.9180 C 0 0 0 0 0 3 0 0 0 0 0 0 16.5703 -0.4238 7.8884 C 0 0 0 0 0 3 0 0 0 0 0 0 17.9707 -0.3553 8.8840 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.5274 0.5125 8.0737 C 0 0 0 0 0 3 0 0 0 0 0 0 15.6636 1.7130 9.2974 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.4085 0.4635 7.2836 C 0 0 0 0 0 3 0 0 0 0 0 0 14.2823 -0.5240 6.2803 C 0 0 0 0 0 3 0 0 0 0 0 0 13.1579 -0.5412 5.5340 N 0 0 0 0 0 2 0 0 0 0 0 0 9.0451 -1.3511 2.5776 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9100 -2.1859 1.2377 K 0 0 0 0 0 3 0 0 0 0 0 0 4.7097 -0.6534 5.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 0.5090 4.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5797 1.6633 4.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0999 1.2360 2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9818 -0.5474 4.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5738 0.8842 3.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8921 -1.6926 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8476 -2.9374 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9168 -3.1393 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1264 -2.8320 2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0741 -0.6327 4.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8587 -3.1801 3.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9282 -3.1841 4.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2754 -2.1028 6.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6072 1.1806 7.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0984 -0.9196 3.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 2 3 1 0 2 4 1 0 2 28 1 0 3 28 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 6 1 0 5 31 1 0 5 32 1 0 6 7 1 0 6 33 1 0 6 34 1 0 7 8 1 0 8 9 1 0 8 27 1 0 9 10 1 0 9 35 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 38 1 0 14 15 1 0 14 39 1 0 15 16 1 0 15 26 1 0 16 17 1 0 16 40 1 0 17 18 1 0 17 41 1 0 18 19 1 0 18 25 1 0 19 20 1 0 19 42 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 43 1 0 25 26 1 0 27 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 48 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.936567 -2.313549 3.398779 0 M V30 2 C 3.820604 -1.092682 3.160069 0 M V30 3 O 3.362066 -0.593294 2.110005 0 M V30 4 C 4.335883 -0.099501 4.242946 0 M V30 5 C 5.425097 0.824357 3.681896 0 M V30 6 C 6.773912 0.130097 3.489943 0 M V30 7 O 6.743752 -0.618983 2.266922 0 M V30 8 C 7.872722 -1.255044 1.835263 0 VAL=3 M V30 9 C 7.804541 -1.823421 0.556521 0 VAL=3 M V30 10 C 8.900791 -2.500991 0.044827 0 VAL=3 M V30 11 C 10.066387 -2.608474 0.788066 0 VAL=3 M V30 12 C 10.160296 -2.020298 2.055521 0 VAL=3 M V30 13 C 11.416990 -2.118522 2.787471 0 VAL=3 M V30 14 C 11.754557 -1.383926 3.861531 0 VAL=3 M V30 15 C 13.011121 -1.458120 4.590690 0 VAL=3 M V30 16 C 14.009699 -2.433773 4.339636 0 VAL=3 M V30 17 C 15.156995 -2.440046 5.081865 0 VAL=3 M V30 18 C 15.328478 -1.465886 6.092640 0 VAL=3 M V30 19 C 16.470311 -1.389366 6.917961 0 VAL=3 M V30 20 C 16.570326 -0.423822 7.888412 0 VAL=3 M V30 21 Cl 17.970712 -0.355319 8.884019 0 M V30 22 C 15.527352 0.512542 8.073683 0 VAL=3 M V30 23 Cl 15.663587 1.712969 9.297415 0 M V30 24 C 14.408531 0.463521 7.283600 0 VAL=3 M V30 25 C 14.282269 -0.523953 6.280327 0 VAL=3 M V30 26 N 13.157866 -0.541236 5.534039 0 VAL=2 M V30 27 C 9.045111 -1.351105 2.577616 0 VAL=3 M V30 28 K 4.910000 -2.185936 1.237670 0 VAL=3 M V30 29 H 4.709695 -0.653358 5.110903 0 M V30 30 H 3.484814 0.509023 4.562093 0 M V30 31 H 5.579714 1.663276 4.366852 0 M V30 32 H 5.099923 1.235983 2.715880 0 M V30 33 H 6.981840 -0.547377 4.334222 0 M V30 34 H 7.573784 0.884212 3.427174 0 M V30 35 H 6.892136 -1.692618 -0.041702 0 M V30 36 H 8.847638 -2.937408 -0.947708 0 M V30 37 H 10.916829 -3.139286 0.375268 0 M V30 38 H 12.126367 -2.831950 2.375317 0 M V30 39 H 11.074148 -0.632667 4.255056 0 M V30 40 H 13.858743 -3.180081 3.568444 0 M V30 41 H 15.928214 -3.184080 4.910127 0 M V30 42 H 17.275388 -2.102792 6.785983 0 M V30 43 H 13.607246 1.180602 7.414118 0 M V30 44 H 9.098395 -0.919617 3.569439 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 2 28 M V30 6 1 3 28 M V30 7 1 4 5 M V30 8 1 4 29 M V30 9 1 4 30 M V30 10 1 5 6 M V30 11 1 5 31 M V30 12 1 5 32 M V30 13 1 6 7 M V30 14 1 6 33 M V30 15 1 6 34 M V30 16 1 7 8 M V30 17 1 8 9 M V30 18 1 8 27 M V30 19 1 9 10 M V30 20 1 9 35 M V30 21 1 10 11 M V30 22 1 10 36 M V30 23 1 11 12 M V30 24 1 11 37 M V30 25 1 12 13 M V30 26 1 12 27 M V30 27 1 13 14 M V30 28 1 13 38 M V30 29 1 14 15 M V30 30 1 14 39 M V30 31 1 15 16 M V30 32 1 15 26 M V30 33 1 16 17 M V30 34 1 16 40 M V30 35 1 17 18 M V30 36 1 17 41 M V30 37 1 18 19 M V30 38 1 18 25 M V30 39 1 19 20 M V30 40 1 19 42 M V30 41 1 20 21 M V30 42 1 20 22 M V30 43 1 22 23 M V30 44 1 22 24 M V30 45 1 24 25 M V30 46 1 24 43 M V30 47 1 25 26 M V30 48 1 27 44 M V30 END BOND M V30 END CTAB M END [\V3000]

f88ef5619f8ca16cc9f9bfff36d0a3ebfad0f589c8e83516781a91866db8b3cc

[H]C1C([H])C(OC([H])([H])C([H])([H])C([H])([H])C23O[K]2O3)C([H])C(C([H])C([H])C2NC3C([H])C(Cl)C(Cl)C([H])C3C([H])C2[H])C1[H]

[XYZ] 44 K1 H16 C21 N1 Cl2 O3 O 6.152 -0.656 5.609 C 5.731 0.155 4.760 O 6.111 1.333 4.609 C 4.827 -0.434 3.625 C 5.880 -0.779 2.571 C 5.409 -1.433 1.272 O 6.469 -1.490 0.308 C 7.643 -2.124 0.629 C 7.920 -3.392 0.112 C 9.124 -4.010 0.428 C 10.030 -3.416 1.293 C 9.764 -2.147 1.821 C 10.586 -1.482 2.825 C 11.629 -1.986 3.504 C 12.292 -1.292 4.605 C 11.604 -0.350 5.415 C 12.249 0.256 6.457 C 13.604 -0.062 6.696 C 14.364 0.515 7.737 C 15.672 0.147 7.935 Cl 16.573 0.860 9.210 C 16.278 -0.818 7.093 Cl 17.913 -1.270 7.356 C 15.563 -1.389 6.074 C 14.216 -1.028 5.852 N 13.547 -1.627 4.842 C 8.591 -1.491 1.427 K 8.143 0.058 4.293 H 4.117 0.309 3.254 H 4.294 -1.323 3.971 H 6.614 -1.456 3.048 H 6.404 0.161 2.312 H 4.620 -0.841 0.796 H 5.027 -2.448 1.466 H 7.201 -3.876 -0.540 H 9.348 -4.983 0.008 H 10.947 -3.937 1.551 H 10.245 -0.462 3.070 H 12.050 -2.953 3.246 H 10.542 -0.139 5.234 H 11.730 0.961 7.101 H 13.913 1.257 8.384 H 16.021 -2.125 5.423 H 8.423 -0.462 1.761[\XYZ]

[V2000] ChemNLP 3D 44 48 0 0 0 0 0 0 0 0999 V2000 6.1523 -0.6564 5.6095 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7311 0.1549 4.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1110 1.3333 4.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 -0.4340 3.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8799 -0.7786 2.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4088 -1.4334 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4690 -1.4899 0.3077 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6426 -2.1244 0.6291 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9202 -3.3919 0.1115 C 0 0 0 0 0 3 0 0 0 0 0 0 9.1238 -4.0103 0.4285 C 0 0 0 0 0 3 0 0 0 0 0 0 10.0304 -3.4164 1.2934 C 0 0 0 0 0 3 0 0 0 0 0 0 9.7645 -2.1466 1.8207 C 0 0 0 0 0 3 0 0 0 0 0 0 10.5861 -1.4820 2.8249 C 0 0 0 0 0 3 0 0 0 0 0 0 11.6290 -1.9859 3.5038 C 0 0 0 0 0 3 0 0 0 0 0 0 12.2919 -1.2917 4.6051 C 0 0 0 0 0 3 0 0 0 0 0 0 11.6045 -0.3501 5.4150 C 0 0 0 0 0 3 0 0 0 0 0 0 12.2488 0.2561 6.4565 C 0 0 0 0 0 3 0 0 0 0 0 0 13.6044 -0.0623 6.6965 C 0 0 0 0 0 3 0 0 0 0 0 0 14.3644 0.5148 7.7369 C 0 0 0 0 0 3 0 0 0 0 0 0 15.6717 0.1467 7.9354 C 0 0 0 0 0 3 0 0 0 0 0 0 16.5729 0.8600 9.2100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.2785 -0.8180 7.0933 C 0 0 0 0 0 3 0 0 0 0 0 0 17.9134 -1.2705 7.3561 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.5632 -1.3891 6.0735 C 0 0 0 0 0 3 0 0 0 0 0 0 14.2162 -1.0282 5.8522 C 0 0 0 0 0 3 0 0 0 0 0 0 13.5470 -1.6266 4.8416 N 0 0 0 0 0 2 0 0 0 0 0 0 8.5913 -1.4912 1.4268 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1433 0.0577 4.2934 K 0 0 0 0 0 3 0 0 0 0 0 0 4.1174 0.3093 3.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 -1.3234 3.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6142 -1.4555 3.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4036 0.1608 2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -0.8407 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0267 -2.4485 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2014 -3.8761 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3478 -4.9826 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9469 -3.9371 1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2451 -0.4621 3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0501 -2.9530 3.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5418 -0.1393 5.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7296 0.9613 7.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9133 1.2565 8.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0206 -2.1252 5.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4226 -0.4624 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 2 3 1 0 2 4 1 0 2 28 1 0 3 28 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 6 1 0 5 31 1 0 5 32 1 0 6 7 1 0 6 33 1 0 6 34 1 0 7 8 1 0 8 9 1 0 8 27 1 0 9 10 1 0 9 35 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 38 1 0 14 15 1 0 14 39 1 0 15 16 1 0 15 26 1 0 16 17 1 0 16 40 1 0 17 18 1 0 17 41 1 0 18 19 1 0 18 25 1 0 19 20 1 0 19 42 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 43 1 0 25 26 1 0 27 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 48 0 0 0 M V30 BEGIN ATOM M V30 1 O 6.152285 -0.656381 5.609482 0 M V30 2 C 5.731056 0.154854 4.760114 0 M V30 3 O 6.110985 1.333349 4.609441 0 M V30 4 C 4.826611 -0.434015 3.625279 0 M V30 5 C 5.879850 -0.778588 2.570812 0 M V30 6 C 5.408795 -1.433405 1.272487 0 M V30 7 O 6.468966 -1.489874 0.307688 0 M V30 8 C 7.642631 -2.124432 0.629081 0 VAL=3 M V30 9 C 7.920204 -3.391855 0.111531 0 VAL=3 M V30 10 C 9.123765 -4.010272 0.428466 0 VAL=3 M V30 11 C 10.030398 -3.416357 1.293366 0 VAL=3 M V30 12 C 9.764476 -2.146560 1.820673 0 VAL=3 M V30 13 C 10.586125 -1.482018 2.824865 0 VAL=3 M V30 14 C 11.629015 -1.985895 3.503756 0 VAL=3 M V30 15 C 12.291870 -1.291657 4.605105 0 VAL=3 M V30 16 C 11.604482 -0.350081 5.414976 0 VAL=3 M V30 17 C 12.248778 0.256101 6.456516 0 VAL=3 M V30 18 C 13.604427 -0.062281 6.696489 0 VAL=3 M V30 19 C 14.364396 0.514751 7.736912 0 VAL=3 M V30 20 C 15.671697 0.146710 7.935374 0 VAL=3 M V30 21 Cl 16.572898 0.859981 9.209970 0 M V30 22 C 16.278473 -0.817964 7.093275 0 VAL=3 M V30 23 Cl 17.913360 -1.270475 7.356089 0 M V30 24 C 15.563188 -1.389061 6.073525 0 VAL=3 M V30 25 C 14.216195 -1.028196 5.852213 0 VAL=3 M V30 26 N 13.547039 -1.626627 4.841627 0 VAL=2 M V30 27 C 8.591294 -1.491178 1.426830 0 VAL=3 M V30 28 K 8.143268 0.057659 4.293393 0 VAL=3 M V30 29 H 4.117402 0.309338 3.253898 0 M V30 30 H 4.294408 -1.323390 3.970861 0 M V30 31 H 6.614209 -1.455549 3.048308 0 M V30 32 H 6.403584 0.160811 2.311637 0 M V30 33 H 4.619987 -0.840734 0.795612 0 M V30 34 H 5.026745 -2.448470 1.466226 0 M V30 35 H 7.201430 -3.876126 -0.539858 0 M V30 36 H 9.347831 -4.982552 0.007626 0 M V30 37 H 10.946869 -3.937061 1.551128 0 M V30 38 H 10.245144 -0.462149 3.069782 0 M V30 39 H 12.050112 -2.952966 3.246350 0 M V30 40 H 10.541789 -0.139281 5.233965 0 M V30 41 H 11.729570 0.961272 7.100535 0 M V30 42 H 13.913321 1.256536 8.384161 0 M V30 43 H 16.020588 -2.125162 5.422902 0 M V30 44 H 8.422599 -0.462407 1.760719 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 2 28 M V30 6 1 3 28 M V30 7 1 4 5 M V30 8 1 4 29 M V30 9 1 4 30 M V30 10 1 5 6 M V30 11 1 5 31 M V30 12 1 5 32 M V30 13 1 6 7 M V30 14 1 6 33 M V30 15 1 6 34 M V30 16 1 7 8 M V30 17 1 8 9 M V30 18 1 8 27 M V30 19 1 9 10 M V30 20 1 9 35 M V30 21 1 10 11 M V30 22 1 10 36 M V30 23 1 11 12 M V30 24 1 11 37 M V30 25 1 12 13 M V30 26 1 12 27 M V30 27 1 13 14 M V30 28 1 13 38 M V30 29 1 14 15 M V30 30 1 14 39 M V30 31 1 15 16 M V30 32 1 15 26 M V30 33 1 16 17 M V30 34 1 16 40 M V30 35 1 17 18 M V30 36 1 17 41 M V30 37 1 18 19 M V30 38 1 18 25 M V30 39 1 19 20 M V30 40 1 19 42 M V30 41 1 20 21 M V30 42 1 20 22 M V30 43 1 22 23 M V30 44 1 22 24 M V30 45 1 24 25 M V30 46 1 24 43 M V30 47 1 25 26 M V30 48 1 27 44 M V30 END BOND M V30 END CTAB M END [\V3000]

590e6a55d32fb0f3128cd82e537bf10d453333889dbb9efe2f618de5205f1865

[H]C1C([H])C(OC([H])([H])C([H])([H])C([H])([H])C(O)O[K])C([H])C(C([H])C([H])C2NC3C([H])C(Cl)C(Cl)C([H])C3C([H])C2[H])C1[H]

[XYZ] 44 K1 H16 C21 N1 Cl2 O3 O 7.250 0.683 5.492 C 6.115 0.143 5.530 O 5.414 -0.115 6.502 C 5.500 -0.244 4.119 C 6.587 -0.443 3.070 C 6.043 -0.749 1.672 O 7.103 -0.775 0.715 C 7.942 -1.862 0.725 C 7.602 -3.032 0.045 C 8.502 -4.092 0.026 C 9.720 -4.001 0.685 C 10.052 -2.842 1.396 C 11.300 -2.752 2.154 C 11.353 -2.077 3.313 C 12.488 -1.802 4.173 C 13.737 -2.456 4.045 C 14.755 -2.138 4.898 C 14.544 -1.147 5.883 C 15.536 -0.748 6.802 C 15.275 0.222 7.738 Cl 16.496 0.691 8.850 C 14.001 0.839 7.790 Cl 13.689 2.054 8.960 C 13.019 0.466 6.909 C 13.263 -0.532 5.940 N 12.259 -0.873 5.096 C 9.158 -1.767 1.389 K 9.186 -0.001 4.442 H 4.833 0.571 3.819 H 4.902 -1.151 4.240 H 7.254 -1.271 3.388 H 7.209 0.473 3.001 H 5.368 0.046 1.339 H 5.501 -1.706 1.662 H 6.654 -3.095 -0.475 H 8.247 -5.003 -0.507 H 10.408 -4.839 0.671 H 12.168 -3.264 1.751 H 10.422 -1.637 3.692 H 13.873 -3.215 3.284 H 15.716 -2.634 4.832 H 16.515 -1.212 6.768 H 12.037 0.936 6.944 H 9.421 -0.816 1.870[\XYZ]

[V2000] ChemNLP 3D 44 46 0 0 0 0 0 0 0 0999 V2000 7.2504 0.6828 5.4917 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1151 0.1427 5.5297 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4136 -0.1154 6.5024 O 0 0 0 0 0 1 0 0 0 0 0 0 5.4998 -0.2437 4.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5868 -0.4432 3.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0426 -0.7489 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1031 -0.7747 0.7149 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9424 -1.8623 0.7251 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6017 -3.0323 0.0452 C 0 0 0 0 0 3 0 0 0 0 0 0 8.5018 -4.0917 0.0262 C 0 0 0 0 0 3 0 0 0 0 0 0 9.7200 -4.0011 0.6853 C 0 0 0 0 0 3 0 0 0 0 0 0 10.0517 -2.8425 1.3961 C 0 0 0 0 0 3 0 0 0 0 0 0 11.2997 -2.7516 2.1544 C 0 0 0 0 0 3 0 0 0 0 0 0 11.3525 -2.0770 3.3132 C 0 0 0 0 0 3 0 0 0 0 0 0 12.4878 -1.8023 4.1728 C 0 0 0 0 0 3 0 0 0 0 0 0 13.7366 -2.4558 4.0451 C 0 0 0 0 0 3 0 0 0 0 0 0 14.7551 -2.1384 4.8975 C 0 0 0 0 0 3 0 0 0 0 0 0 14.5436 -1.1474 5.8835 C 0 0 0 0 0 3 0 0 0 0 0 0 15.5359 -0.7480 6.8023 C 0 0 0 0 0 3 0 0 0 0 0 0 15.2752 0.2221 7.7377 C 0 0 0 0 0 3 0 0 0 0 0 0 16.4963 0.6910 8.8499 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.0008 0.8387 7.7901 C 0 0 0 0 0 3 0 0 0 0 0 0 13.6892 2.0537 8.9597 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.0193 0.4659 6.9088 C 0 0 0 0 0 3 0 0 0 0 0 0 13.2625 -0.5324 5.9397 C 0 0 0 0 0 3 0 0 0 0 0 0 12.2591 -0.8732 5.0960 N 0 0 0 0 0 2 0 0 0 0 0 0 9.1576 -1.7672 1.3889 C 0 0 0 0 0 3 0 0 0 0 0 0 9.1863 -0.0014 4.4418 K 0 0 0 0 0 1 0 0 0 0 0 0 4.8330 0.5711 3.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9017 -1.1515 4.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2535 -1.2709 3.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2089 0.4726 3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3679 0.0455 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5011 -1.7060 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 -3.0947 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2473 -5.0026 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4085 -4.8392 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1680 -3.2640 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4224 -1.6368 3.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8726 -3.2150 3.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7156 -2.6337 4.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5151 -1.2118 6.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0369 0.9355 6.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4206 -0.8162 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 6 1 0 5 31 1 0 5 32 1 0 6 7 1 0 6 33 1 0 6 34 1 0 7 8 1 0 8 9 1 0 8 27 1 0 9 10 1 0 9 35 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 38 1 0 14 15 1 0 14 39 1 0 15 16 1 0 15 26 1 0 16 17 1 0 16 40 1 0 17 18 1 0 17 41 1 0 18 19 1 0 18 25 1 0 19 20 1 0 19 42 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 43 1 0 25 26 1 0 27 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 46 0 0 0 M V30 BEGIN ATOM M V30 1 O 7.250408 0.682788 5.491712 0 M V30 2 C 6.115109 0.142672 5.529678 0 VAL=3 M V30 3 O 5.413611 -0.115444 6.502430 0 VAL=1 M V30 4 C 5.499834 -0.243680 4.119391 0 M V30 5 C 6.586819 -0.443226 3.069757 0 M V30 6 C 6.042609 -0.748939 1.672094 0 M V30 7 O 7.103055 -0.774660 0.714941 0 M V30 8 C 7.942366 -1.862284 0.725111 0 VAL=3 M V30 9 C 7.601698 -3.032273 0.045201 0 VAL=3 M V30 10 C 8.501810 -4.091713 0.026223 0 VAL=3 M V30 11 C 9.719987 -4.001105 0.685336 0 VAL=3 M V30 12 C 10.051726 -2.842475 1.396100 0 VAL=3 M V30 13 C 11.299704 -2.751642 2.154409 0 VAL=3 M V30 14 C 11.352513 -2.076998 3.313184 0 VAL=3 M V30 15 C 12.487769 -1.802321 4.172759 0 VAL=3 M V30 16 C 13.736604 -2.455792 4.045130 0 VAL=3 M V30 17 C 14.755131 -2.138421 4.897514 0 VAL=3 M V30 18 C 14.543567 -1.147403 5.883474 0 VAL=3 M V30 19 C 15.535905 -0.747954 6.802304 0 VAL=3 M V30 20 C 15.275204 0.222119 7.737722 0 VAL=3 M V30 21 Cl 16.496287 0.691009 8.849905 0 M V30 22 C 14.000821 0.838696 7.790117 0 VAL=3 M V30 23 Cl 13.689184 2.053679 8.959690 0 M V30 24 C 13.019339 0.465861 6.908830 0 VAL=3 M V30 25 C 13.262528 -0.532412 5.939731 0 VAL=3 M V30 26 N 12.259091 -0.873205 5.095980 0 VAL=2 M V30 27 C 9.157555 -1.767214 1.388857 0 VAL=3 M V30 28 K 9.186289 -0.001427 4.441754 0 VAL=1 M V30 29 H 4.833035 0.571140 3.818826 0 M V30 30 H 4.901728 -1.151474 4.240412 0 M V30 31 H 7.253503 -1.270852 3.388011 0 M V30 32 H 7.208942 0.472592 3.000938 0 M V30 33 H 5.367860 0.045524 1.338921 0 M V30 34 H 5.501087 -1.706035 1.661959 0 M V30 35 H 6.653541 -3.094678 -0.475427 0 M V30 36 H 8.247322 -5.002569 -0.506717 0 M V30 37 H 10.408467 -4.839217 0.670829 0 M V30 38 H 12.168045 -3.263955 1.750764 0 M V30 39 H 10.422363 -1.636782 3.692316 0 M V30 40 H 13.872650 -3.215029 3.284271 0 M V30 41 H 15.715631 -2.633716 4.831706 0 M V30 42 H 16.515099 -1.211809 6.767533 0 M V30 43 H 12.036922 0.935512 6.943610 0 M V30 44 H 9.420582 -0.816170 1.869507 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 4 5 M V30 6 1 4 29 M V30 7 1 4 30 M V30 8 1 5 6 M V30 9 1 5 31 M V30 10 1 5 32 M V30 11 1 6 7 M V30 12 1 6 33 M V30 13 1 6 34 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 27 M V30 17 1 9 10 M V30 18 1 9 35 M V30 19 1 10 11 M V30 20 1 10 36 M V30 21 1 11 12 M V30 22 1 11 37 M V30 23 1 12 13 M V30 24 1 12 27 M V30 25 1 13 14 M V30 26 1 13 38 M V30 27 1 14 15 M V30 28 1 14 39 M V30 29 1 15 16 M V30 30 1 15 26 M V30 31 1 16 17 M V30 32 1 16 40 M V30 33 1 17 18 M V30 34 1 17 41 M V30 35 1 18 19 M V30 36 1 18 25 M V30 37 1 19 20 M V30 38 1 19 42 M V30 39 1 20 21 M V30 40 1 20 22 M V30 41 1 22 23 M V30 42 1 22 24 M V30 43 1 24 25 M V30 44 1 24 43 M V30 45 1 25 26 M V30 46 1 27 44 M V30 END BOND M V30 END CTAB M END [\V3000]

027ef5ddb4ad08d8362c74817c8e02737fb0b94bc4c5605754287d6ab43c1363

[H]C1C([H])C(OC([H])([H])C([H])([H])C([H])([H])C23O[K]2O3)C([H])C(C([H])C([H])C2NC3C([H])C(Cl)C(Cl)C([H])C3C([H])C2[H])C1[H]

[XYZ] 44 K1 H16 C21 N1 Cl2 O3 O 2.831 -0.195 2.861 C 2.892 -0.776 1.753 O 2.026 -1.551 1.292 C 4.117 -0.458 0.851 C 5.408 -0.467 1.670 C 5.650 -1.849 2.286 O 6.831 -1.861 3.077 C 8.068 -1.848 2.516 C 8.327 -2.065 1.162 C 9.640 -2.042 0.709 C 10.690 -1.811 1.580 C 10.446 -1.605 2.946 C 11.574 -1.386 3.837 C 11.540 -1.362 5.182 C 12.733 -1.167 5.987 C 12.648 -1.168 7.404 C 13.777 -0.996 8.154 C 15.015 -0.813 7.495 C 16.237 -0.620 8.174 C 17.406 -0.448 7.477 Cl 18.884 -0.214 8.328 C 17.402 -0.459 6.064 Cl 18.875 -0.234 5.201 C 16.230 -0.645 5.379 C 15.013 -0.826 6.074 N 13.885 -1.003 5.356 C 9.125 -1.625 3.399 K 0.615 0.142 2.147 H 3.963 0.543 0.424 H 4.164 -1.181 0.031 H 5.332 0.272 2.476 H 6.259 -0.193 1.039 H 5.688 -2.626 1.508 H 4.836 -2.099 2.977 H 7.526 -2.255 0.458 H 9.841 -2.214 -0.343 H 11.709 -1.801 1.206 H 12.539 -1.251 3.352 H 10.613 -1.506 5.728 H 11.683 -1.306 7.878 H 13.739 -1.000 9.238 H 16.249 -0.605 9.259 H 16.217 -0.649 4.295 H 8.884 -1.451 4.442[\XYZ]

[V2000] ChemNLP 3D 44 48 0 0 0 0 0 0 0 0999 V2000 2.8314 -0.1952 2.8605 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8924 -0.7764 1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 -1.5513 1.2923 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1175 -0.4581 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 -0.4667 1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6498 -1.8493 2.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8308 -1.8610 3.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0683 -1.8483 2.5162 C 0 0 0 0 0 3 0 0 0 0 0 0 8.3267 -2.0645 1.1618 C 0 0 0 0 0 3 0 0 0 0 0 0 9.6402 -2.0420 0.7091 C 0 0 0 0 0 3 0 0 0 0 0 0 10.6904 -1.8105 1.5798 C 0 0 0 0 0 3 0 0 0 0 0 0 10.4457 -1.6053 2.9464 C 0 0 0 0 0 3 0 0 0 0 0 0 11.5739 -1.3863 3.8365 C 0 0 0 0 0 3 0 0 0 0 0 0 11.5397 -1.3624 5.1818 C 0 0 0 0 0 3 0 0 0 0 0 0 12.7325 -1.1672 5.9868 C 0 0 0 0 0 3 0 0 0 0 0 0 12.6482 -1.1675 7.4038 C 0 0 0 0 0 3 0 0 0 0 0 0 13.7772 -0.9957 8.1535 C 0 0 0 0 0 3 0 0 0 0 0 0 15.0155 -0.8131 7.4947 C 0 0 0 0 0 3 0 0 0 0 0 0 16.2368 -0.6196 8.1743 C 0 0 0 0 0 3 0 0 0 0 0 0 17.4064 -0.4476 7.4769 C 0 0 0 0 0 3 0 0 0 0 0 0 18.8838 -0.2139 8.3285 Cl 0 0 0 0 0 0 0 0 0 0 0 0 17.4023 -0.4593 6.0637 C 0 0 0 0 0 3 0 0 0 0 0 0 18.8746 -0.2345 5.2012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.2302 -0.6453 5.3785 C 0 0 0 0 0 3 0 0 0 0 0 0 15.0131 -0.8261 6.0740 C 0 0 0 0 0 3 0 0 0 0 0 0 13.8850 -1.0034 5.3565 N 0 0 0 0 0 2 0 0 0 0 0 0 9.1246 -1.6246 3.3986 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6153 0.1415 2.1473 K 0 0 0 0 0 3 0 0 0 0 0 0 3.9631 0.5426 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 -1.1813 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3320 0.2716 2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2590 -0.1927 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6885 -2.6264 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8356 -2.0993 2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5262 -2.2549 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8406 -2.2139 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7087 -1.8011 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5387 -1.2505 3.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6128 -1.5056 5.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6832 -1.3062 7.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7387 -1.0001 9.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2493 -0.6054 9.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2169 -0.6493 4.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8844 -1.4511 4.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 2 3 1 0 2 4 1 0 2 28 1 0 3 28 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 6 1 0 5 31 1 0 5 32 1 0 6 7 1 0 6 33 1 0 6 34 1 0 7 8 1 0 8 9 1 0 8 27 1 0 9 10 1 0 9 35 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 38 1 0 14 15 1 0 14 39 1 0 15 16 1 0 15 26 1 0 16 17 1 0 16 40 1 0 17 18 1 0 17 41 1 0 18 19 1 0 18 25 1 0 19 20 1 0 19 42 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 43 1 0 25 26 1 0 27 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 48 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.831431 -0.195171 2.860519 0 M V30 2 C 2.892391 -0.776400 1.752983 0 M V30 3 O 2.026037 -1.551270 1.292325 0 M V30 4 C 4.117453 -0.458142 0.850719 0 M V30 5 C 5.408336 -0.466743 1.670025 0 M V30 6 C 5.649818 -1.849267 2.285720 0 M V30 7 O 6.830785 -1.860956 3.076989 0 M V30 8 C 8.068264 -1.848329 2.516172 0 VAL=3 M V30 9 C 8.326706 -2.064531 1.161804 0 VAL=3 M V30 10 C 9.640209 -2.042049 0.709144 0 VAL=3 M V30 11 C 10.690433 -1.810539 1.579771 0 VAL=3 M V30 12 C 10.445698 -1.605326 2.946381 0 VAL=3 M V30 13 C 11.573860 -1.386297 3.836516 0 VAL=3 M V30 14 C 11.539719 -1.362449 5.181847 0 VAL=3 M V30 15 C 12.732514 -1.167228 5.986803 0 VAL=3 M V30 16 C 12.648249 -1.167512 7.403795 0 VAL=3 M V30 17 C 13.777157 -0.995747 8.153531 0 VAL=3 M V30 18 C 15.015469 -0.813140 7.494682 0 VAL=3 M V30 19 C 16.236814 -0.619637 8.174347 0 VAL=3 M V30 20 C 17.406354 -0.447563 7.476911 0 VAL=3 M V30 21 Cl 18.883788 -0.213934 8.328468 0 M V30 22 C 17.402342 -0.459261 6.063710 0 VAL=3 M V30 23 Cl 18.874573 -0.234496 5.201239 0 M V30 24 C 16.230245 -0.645275 5.378507 0 VAL=3 M V30 25 C 15.013080 -0.826091 6.074028 0 VAL=3 M V30 26 N 13.884966 -1.003351 5.356468 0 VAL=2 M V30 27 C 9.124580 -1.624599 3.398624 0 VAL=3 M V30 28 K 0.615256 0.141540 2.147307 0 VAL=3 M V30 29 H 3.963114 0.542563 0.423717 0 M V30 30 H 4.164036 -1.181306 0.030713 0 M V30 31 H 5.332045 0.271642 2.475863 0 M V30 32 H 6.259038 -0.192650 1.039343 0 M V30 33 H 5.688495 -2.626422 1.507923 0 M V30 34 H 4.835611 -2.099324 2.977228 0 M V30 35 H 7.526199 -2.254940 0.457990 0 M V30 36 H 9.840584 -2.213926 -0.342988 0 M V30 37 H 11.708705 -1.801057 1.206008 0 M V30 38 H 12.538703 -1.250525 3.351527 0 M V30 39 H 10.612754 -1.505607 5.727921 0 M V30 40 H 11.683197 -1.306182 7.877607 0 M V30 41 H 13.738702 -1.000081 9.237707 0 M V30 42 H 16.249251 -0.605375 9.258701 0 M V30 43 H 16.216895 -0.649302 4.295347 0 M V30 44 H 8.884376 -1.451113 4.441647 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 2 28 M V30 6 1 3 28 M V30 7 1 4 5 M V30 8 1 4 29 M V30 9 1 4 30 M V30 10 1 5 6 M V30 11 1 5 31 M V30 12 1 5 32 M V30 13 1 6 7 M V30 14 1 6 33 M V30 15 1 6 34 M V30 16 1 7 8 M V30 17 1 8 9 M V30 18 1 8 27 M V30 19 1 9 10 M V30 20 1 9 35 M V30 21 1 10 11 M V30 22 1 10 36 M V30 23 1 11 12 M V30 24 1 11 37 M V30 25 1 12 13 M V30 26 1 12 27 M V30 27 1 13 14 M V30 28 1 13 38 M V30 29 1 14 15 M V30 30 1 14 39 M V30 31 1 15 16 M V30 32 1 15 26 M V30 33 1 16 17 M V30 34 1 16 40 M V30 35 1 17 18 M V30 36 1 17 41 M V30 37 1 18 19 M V30 38 1 18 25 M V30 39 1 19 20 M V30 40 1 19 42 M V30 41 1 20 21 M V30 42 1 20 22 M V30 43 1 22 23 M V30 44 1 22 24 M V30 45 1 24 25 M V30 46 1 24 43 M V30 47 1 25 26 M V30 48 1 27 44 M V30 END BOND M V30 END CTAB M END [\V3000]

eed5827780092b2538659f0dd6319aeea3f71d014b7016d8de0f0702e93a72ac

[H]C1C([H])C(OC([H])([H])C([H])([H])C([H])([H])C(O)O[K])C([H])C(C([H])C([H])C2NC3C([H])C(Cl)C(Cl)C([H])C3C([H])C2[H])C1[H]

[XYZ] 44 K1 H16 C21 N1 Cl2 O3 O 6.116 0.685 5.865 C 5.363 0.397 4.904 O 4.275 0.850 4.580 C 5.981 -0.752 3.974 C 5.110 -1.137 2.785 C 5.324 -2.569 2.261 O 6.068 -2.641 1.045 C 7.411 -2.498 0.981 C 8.000 -2.698 -0.274 C 9.365 -2.527 -0.430 C 10.165 -2.128 0.632 C 9.596 -1.954 1.897 C 10.344 -1.537 3.074 C 11.676 -1.535 3.240 C 12.366 -1.172 4.470 C 11.703 -1.044 5.722 C 12.424 -0.775 6.851 C 13.824 -0.603 6.747 C 14.653 -0.323 7.854 C 16.006 -0.173 7.692 Cl 16.996 0.161 9.054 C 16.588 -0.293 6.406 Cl 18.281 -0.101 6.223 C 15.806 -0.561 5.313 C 14.411 -0.727 5.459 N 13.675 -1.018 4.363 C 8.223 -2.179 2.060 K 8.137 -0.502 5.610 H 6.163 -1.622 4.639 H 6.955 -0.354 3.637 H 5.283 -0.428 1.967 H 4.061 -1.023 3.085 H 4.355 -3.007 2.004 H 5.792 -3.206 3.027 H 7.374 -2.992 -1.109 H 9.820 -2.700 -1.398 H 11.221 -1.947 0.476 H 9.703 -1.206 3.910 H 12.335 -1.830 2.427 H 10.616 -1.206 5.800 H 11.941 -0.711 7.823 H 14.211 -0.226 8.837 H 16.242 -0.652 4.326 H 7.814 -2.124 3.064[\XYZ]

[V2000] ChemNLP 3D 44 46 0 0 0 0 0 0 0 0999 V2000 6.1156 0.6845 5.8648 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3634 0.3971 4.9040 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2748 0.8499 4.5802 O 0 0 0 0 0 1 0 0 0 0 0 0 5.9812 -0.7521 3.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1096 -1.1368 2.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3244 -2.5691 2.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0681 -2.6409 1.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4105 -2.4975 0.9809 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9997 -2.6976 -0.2739 C 0 0 0 0 0 3 0 0 0 0 0 0 9.3654 -2.5275 -0.4299 C 0 0 0 0 0 3 0 0 0 0 0 0 10.1649 -2.1282 0.6323 C 0 0 0 0 0 3 0 0 0 0 0 0 9.5965 -1.9538 1.8975 C 0 0 0 0 0 3 0 0 0 0 0 0 10.3443 -1.5367 3.0739 C 0 0 0 0 0 3 0 0 0 0 0 0 11.6764 -1.5345 3.2401 C 0 0 0 0 0 3 0 0 0 0 0 0 12.3658 -1.1723 4.4698 C 0 0 0 0 0 3 0 0 0 0 0 0 11.7026 -1.0440 5.7218 C 0 0 0 0 0 3 0 0 0 0 0 0 12.4239 -0.7750 6.8511 C 0 0 0 0 0 3 0 0 0 0 0 0 13.8241 -0.6026 6.7473 C 0 0 0 0 0 3 0 0 0 0 0 0 14.6526 -0.3234 7.8540 C 0 0 0 0 0 3 0 0 0 0 0 0 16.0062 -0.1732 7.6915 C 0 0 0 0 0 3 0 0 0 0 0 0 16.9959 0.1608 9.0536 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.5883 -0.2926 6.4059 C 0 0 0 0 0 3 0 0 0 0 0 0 18.2808 -0.1011 6.2232 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.8057 -0.5609 5.3127 C 0 0 0 0 0 3 0 0 0 0 0 0 14.4106 -0.7274 5.4594 C 0 0 0 0 0 3 0 0 0 0 0 0 13.6750 -1.0185 4.3634 N 0 0 0 0 0 2 0 0 0 0 0 0 8.2232 -2.1788 2.0603 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1371 -0.5018 5.6099 K 0 0 0 0 0 1 0 0 0 0 0 0 6.1626 -1.6220 4.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9553 -0.3540 3.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2831 -0.4277 1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0612 -1.0234 3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 -3.0067 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7918 -3.2055 3.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3739 -2.9919 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8197 -2.6996 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2212 -1.9465 0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7030 -1.2056 3.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3354 -1.8303 2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6159 -1.2056 5.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9407 -0.7115 7.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2105 -0.2261 8.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2424 -0.6524 4.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8142 -2.1236 3.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 6 1 0 5 31 1 0 5 32 1 0 6 7 1 0 6 33 1 0 6 34 1 0 7 8 1 0 8 9 1 0 8 27 1 0 9 10 1 0 9 35 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 37 1 0 12 13 1 0 12 27 1 0 13 14 1 0 13 38 1 0 14 15 1 0 14 39 1 0 15 16 1 0 15 26 1 0 16 17 1 0 16 40 1 0 17 18 1 0 17 41 1 0 18 19 1 0 18 25 1 0 19 20 1 0 19 42 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 43 1 0 25 26 1 0 27 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 46 0 0 0 M V30 BEGIN ATOM M V30 1 O 6.115635 0.684505 5.864793 0 M V30 2 C 5.363426 0.397101 4.903988 0 VAL=3 M V30 3 O 4.274833 0.849926 4.580235 0 VAL=1 M V30 4 C 5.981225 -0.752057 3.974408 0 M V30 5 C 5.109603 -1.136801 2.784762 0 M V30 6 C 5.324436 -2.569132 2.261375 0 M V30 7 O 6.068052 -2.640883 1.044799 0 M V30 8 C 7.410519 -2.497503 0.980947 0 VAL=3 M V30 9 C 7.999659 -2.697579 -0.273874 0 VAL=3 M V30 10 C 9.365423 -2.527487 -0.429882 0 VAL=3 M V30 11 C 10.164866 -2.128173 0.632321 0 VAL=3 M V30 12 C 9.596477 -1.953804 1.897489 0 VAL=3 M V30 13 C 10.344319 -1.536712 3.073914 0 VAL=3 M V30 14 C 11.676419 -1.534514 3.240150 0 VAL=3 M V30 15 C 12.365823 -1.172338 4.469832 0 VAL=3 M V30 16 C 11.702569 -1.043971 5.721786 0 VAL=3 M V30 17 C 12.423892 -0.774985 6.851150 0 VAL=3 M V30 18 C 13.824096 -0.602595 6.747340 0 VAL=3 M V30 19 C 14.652630 -0.323350 7.853951 0 VAL=3 M V30 20 C 16.006155 -0.173239 7.691502 0 VAL=3 M V30 21 Cl 16.995852 0.160791 9.053591 0 M V30 22 C 16.588302 -0.292562 6.405897 0 VAL=3 M V30 23 Cl 18.280754 -0.101094 6.223211 0 M V30 24 C 15.805697 -0.560863 5.312708 0 VAL=3 M V30 25 C 14.410598 -0.727353 5.459407 0 VAL=3 M V30 26 N 13.674970 -1.018469 4.363373 0 VAL=2 M V30 27 C 8.223207 -2.178850 2.060255 0 VAL=3 M V30 28 K 8.137087 -0.501772 5.609907 0 VAL=1 M V30 29 H 6.162606 -1.622018 4.639292 0 M V30 30 H 6.955309 -0.353994 3.637107 0 M V30 31 H 5.283080 -0.427668 1.967207 0 M V30 32 H 4.061184 -1.023438 3.084720 0 M V30 33 H 4.355044 -3.006737 2.003982 0 M V30 34 H 5.791789 -3.205528 3.026907 0 M V30 35 H 7.373936 -2.991919 -1.109401 0 M V30 36 H 9.819707 -2.699574 -1.398472 0 M V30 37 H 11.221196 -1.946541 0.475572 0 M V30 38 H 9.703028 -1.205629 3.909631 0 M V30 39 H 12.335411 -1.830256 2.427364 0 M V30 40 H 10.615931 -1.205604 5.800334 0 M V30 41 H 11.940742 -0.711463 7.823294 0 M V30 42 H 14.210524 -0.226138 8.837085 0 M V30 43 H 16.242374 -0.652386 4.326287 0 M V30 44 H 7.814156 -2.123560 3.064321 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 4 5 M V30 6 1 4 29 M V30 7 1 4 30 M V30 8 1 5 6 M V30 9 1 5 31 M V30 10 1 5 32 M V30 11 1 6 7 M V30 12 1 6 33 M V30 13 1 6 34 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 27 M V30 17 1 9 10 M V30 18 1 9 35 M V30 19 1 10 11 M V30 20 1 10 36 M V30 21 1 11 12 M V30 22 1 11 37 M V30 23 1 12 13 M V30 24 1 12 27 M V30 25 1 13 14 M V30 26 1 13 38 M V30 27 1 14 15 M V30 28 1 14 39 M V30 29 1 15 16 M V30 30 1 15 26 M V30 31 1 16 17 M V30 32 1 16 40 M V30 33 1 17 18 M V30 34 1 17 41 M V30 35 1 18 19 M V30 36 1 18 25 M V30 37 1 19 20 M V30 38 1 19 42 M V30 39 1 20 21 M V30 40 1 20 22 M V30 41 1 22 23 M V30 42 1 22 24 M V30 43 1 24 25 M V30 44 1 24 43 M V30 45 1 25 26 M V30 46 1 27 44 M V30 END BOND M V30 END CTAB M END [\V3000]

60f1e8addaf5cac1fa6af85ebf41faf8d3c3ce40c04a4ae93ce3b08c84d4d4af

[H]C([H])([H])C([H])(O1CO[K]OP2O[K]1O2)C([H])([H])[H]

[XYZ] 19 K2 P1 H7 C4 O5 C 0.813 -0.038 -0.018 C 2.280 -0.304 -0.352 C 2.543 -0.343 -1.851 O 3.058 0.803 0.155 C 3.298 0.883 1.490 O 2.929 -0.021 2.227 P 3.828 2.680 2.074 O 4.502 3.334 0.885 O 2.377 3.150 2.309 O 4.617 2.454 3.348 K 2.596 1.393 4.237 K 2.348 3.183 -0.290 H 0.164 -0.801 -0.445 H 0.524 0.949 -0.422 H 0.674 -0.029 1.068 H 2.624 -1.233 0.133 H 2.150 0.567 -2.327 H 2.070 -1.210 -2.310 H 3.618 -0.398 -2.032[\XYZ]

[V2000] ChemNLP 3D 19 20 0 0 0 0 0 0 0 0999 V2000 0.8128 -0.0381 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 -0.3044 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5429 -0.3431 -1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 0.8031 0.1553 O 0 0 0 0 0 3 0 0 0 0 0 0 3.2984 0.8835 1.4902 C 0 0 0 0 0 2 0 0 0 0 0 0 2.9290 -0.0208 2.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8282 2.6799 2.0737 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 3.3336 0.8846 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3766 3.1499 2.3094 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 2.4539 3.3481 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 1.3933 4.2369 K 0 0 0 0 0 2 0 0 0 0 0 0 2.3481 3.1832 -0.2905 K 0 0 0 0 0 3 0 0 0 0 0 0 0.1643 -0.8011 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5242 0.9485 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6737 -0.0290 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -1.2334 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 0.5669 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 -1.2101 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 -0.3983 -2.0322 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 2 16 1 0 3 17 1 0 3 18 1 0 3 19 1 0 4 5 1 0 4 12 1 0 5 6 1 0 6 11 1 0 7 8 1 0 7 9 1 0 7 10 1 0 8 12 1 0 9 12 1 0 10 11 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 19 20 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.812832 -0.038108 -0.017650 0 M V30 2 C 2.280258 -0.304446 -0.352054 0 M V30 3 C 2.542864 -0.343127 -1.851093 0 M V30 4 O 3.058239 0.803133 0.155286 0 VAL=3 M V30 5 C 3.298390 0.883485 1.490155 0 VAL=2 M V30 6 O 2.929050 -0.020833 2.226563 0 M V30 7 P 3.828189 2.679892 2.073690 0 M V30 8 O 4.501546 3.333602 0.884587 0 M V30 9 O 2.376639 3.149905 2.309371 0 M V30 10 O 4.616958 2.453912 3.348071 0 M V30 11 K 2.595864 1.393264 4.236890 0 VAL=2 M V30 12 K 2.348136 3.183175 -0.290492 0 VAL=3 M V30 13 H 0.164324 -0.801136 -0.445229 0 M V30 14 H 0.524178 0.948507 -0.421589 0 M V30 15 H 0.673703 -0.028981 1.068100 0 M V30 16 H 2.623821 -1.233446 0.132544 0 M V30 17 H 2.150182 0.566862 -2.326802 0 M V30 18 H 2.070359 -1.210150 -2.309908 0 M V30 19 H 3.618369 -0.398312 -2.032243 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 2 16 M V30 8 1 3 17 M V30 9 1 3 18 M V30 10 1 3 19 M V30 11 1 4 5 M V30 12 1 4 12 M V30 13 1 5 6 M V30 14 1 6 11 M V30 15 1 7 8 M V30 16 1 7 9 M V30 17 1 7 10 M V30 18 1 8 12 M V30 19 1 9 12 M V30 20 1 10 11 M V30 END BOND M V30 END CTAB M END [\V3000]

4fe47435b2a592ddf3e5717a65b3b942c911391c97d59122a89fb1dc01c72bdd

[H]C([H])([H])C([H])(O1CO[K]OP2O[K]1O2)C([H])([H])[H]

[XYZ] 19 K2 P1 H7 C4 O5 C 0.771 -0.289 0.640 C 2.198 -0.831 0.551 C 2.660 -1.143 -0.869 O 3.070 0.105 1.236 C 3.309 1.340 0.727 O 2.940 1.631 -0.402 P 3.832 2.671 2.064 O 2.387 3.139 2.319 O 4.433 1.899 3.217 O 4.680 3.675 1.312 K 2.189 0.928 3.539 K 2.722 4.049 -0.122 H 0.051 -1.009 0.252 H 0.679 0.641 0.067 H 0.539 -0.081 1.701 H 2.265 -1.751 1.160 H 2.371 -0.359 -1.566 H 2.219 -2.080 -1.198 H 3.746 -1.240 -0.884[\XYZ]

[V2000] ChemNLP 3D 19 20 0 0 0 0 0 0 0 0999 V2000 0.7710 -0.2886 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 -0.8309 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6598 -1.1426 -0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 0.1051 1.2361 O 0 0 0 0 0 3 0 0 0 0 0 0 3.3086 1.3399 0.7268 C 0 0 0 0 0 2 0 0 0 0 0 0 2.9395 1.6313 -0.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 2.6706 2.0640 P 0 0 0 0 0 0 0 0 0 0 0 0 2.3873 3.1386 2.3192 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4325 1.8990 3.2175 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6800 3.6748 1.3123 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1886 0.9282 3.5387 K 0 0 0 0 0 3 0 0 0 0 0 0 2.7221 4.0485 -0.1220 K 0 0 0 0 0 2 0 0 0 0 0 0 0.0506 -1.0088 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 0.6408 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 -0.0812 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2645 -1.7506 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3705 -0.3591 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2192 -2.0800 -1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 -1.2402 -0.8843 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 2 16 1 0 3 17 1 0 3 18 1 0 3 19 1 0 4 5 1 0 4 11 1 0 5 6 1 0 6 12 1 0 7 8 1 0 7 9 1 0 7 10 1 0 8 11 1 0 9 11 1 0 10 12 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 19 20 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.770981 -0.288647 0.639899 0 M V30 2 C 2.197901 -0.830915 0.551490 0 M V30 3 C 2.659817 -1.142630 -0.868758 0 M V30 4 O 3.069713 0.105124 1.236066 0 VAL=3 M V30 5 C 3.308616 1.339861 0.726769 0 VAL=2 M V30 6 O 2.939504 1.631311 -0.401878 0 M V30 7 P 3.832000 2.670584 2.064020 0 M V30 8 O 2.387311 3.138598 2.319181 0 M V30 9 O 4.432503 1.898994 3.217475 0 M V30 10 O 4.680003 3.674838 1.312323 0 M V30 11 K 2.188563 0.928213 3.538696 0 VAL=3 M V30 12 K 2.722054 4.048523 -0.121957 0 VAL=2 M V30 13 H 0.050551 -1.008821 0.252269 0 M V30 14 H 0.678834 0.640816 0.067169 0 M V30 15 H 0.538527 -0.081225 1.700597 0 M V30 16 H 2.264537 -1.750556 1.160383 0 M V30 17 H 2.370527 -0.359097 -1.566071 0 M V30 18 H 2.219155 -2.080006 -1.198259 0 M V30 19 H 3.746047 -1.240151 -0.884313 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 2 16 M V30 8 1 3 17 M V30 9 1 3 18 M V30 10 1 3 19 M V30 11 1 4 5 M V30 12 1 4 11 M V30 13 1 5 6 M V30 14 1 6 12 M V30 15 1 7 8 M V30 16 1 7 9 M V30 17 1 7 10 M V30 18 1 8 11 M V30 19 1 9 11 M V30 20 1 10 12 M V30 END BOND M V30 END CTAB M END [\V3000]

cf6c4bc047f9d932635f4094f577c043f67a0bef4765c26b8ca67fa4d24e4451

[H]C([H])([H])C([H])(O1CO[K]OP2O[K]1O2)C([H])([H])[H]

[XYZ] 19 K2 P1 H7 C4 O5 C 2.819 -1.210 -0.845 C 2.008 0.055 -0.588 C 0.772 -0.186 0.280 O 2.840 1.098 -0.015 C 3.311 0.994 1.258 O 3.139 -0.030 1.901 P 3.822 2.708 2.063 O 2.369 3.205 2.211 O 4.480 2.306 3.367 O 4.635 3.478 1.039 K 2.652 3.610 -0.343 K 2.341 1.145 3.885 H 2.209 -1.933 -1.384 H 3.150 -1.652 0.096 H 3.695 -0.970 -1.448 H 1.683 0.484 -1.556 H 1.020 -0.774 1.170 H 0.023 -0.738 -0.287 H 0.343 0.777 0.585[\XYZ]

[V2000] ChemNLP 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.8192 -1.2100 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 0.0546 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7722 -0.1865 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8404 1.0978 -0.0149 O 0 0 0 0 0 3 0 0 0 0 0 0 3.3114 0.9945 1.2578 C 0 0 0 0 0 2 0 0 0 0 0 0 3.1390 -0.0298 1.9013 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8221 2.7083 2.0628 P 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 3.2055 2.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4803 2.3064 3.3669 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6352 3.4779 1.0394 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6517 3.6098 -0.3428 K 0 0 0 0 0 3 0 0 0 0 0 0 2.3406 1.1454 3.8849 K 0 0 0 0 0 2 0 0 0 0 0 0 2.2091 -1.9330 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1496 -1.6519 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -0.9704 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 0.4839 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 -0.7742 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0234 -0.7379 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3426 0.7772 0.5853 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 2 16 1 0 3 17 1 0 3 18 1 0 3 19 1 0 4 5 1 0 4 11 1 0 5 6 1 0 6 12 1 0 7 8 1 0 7 9 1 0 7 10 1 0 8 11 1 0 9 12 1 0 10 11 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 19 20 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.819196 -1.210011 -0.844533 0 M V30 2 C 2.008278 0.054551 -0.588252 0 M V30 3 C 0.772240 -0.186492 0.280067 0 M V30 4 O 2.840399 1.097795 -0.014874 0 VAL=3 M V30 5 C 3.311354 0.994490 1.257758 0 VAL=2 M V30 6 O 3.138992 -0.029752 1.901318 0 M V30 7 P 3.822092 2.708303 2.062839 0 M V30 8 O 2.368579 3.205466 2.210597 0 M V30 9 O 4.480300 2.306370 3.366871 0 M V30 10 O 4.635219 3.477941 1.039446 0 M V30 11 K 2.651670 3.609812 -0.342823 0 VAL=3 M V30 12 K 2.340646 1.145381 3.884913 0 VAL=2 M V30 13 H 2.209134 -1.933024 -1.384020 0 M V30 14 H 3.149647 -1.651919 0.095605 0 M V30 15 H 3.695070 -0.970419 -1.447972 0 M V30 16 H 1.683043 0.483853 -1.555635 0 M V30 17 H 1.019756 -0.774226 1.169553 0 M V30 18 H 0.023422 -0.737931 -0.287048 0 M V30 19 H 0.342635 0.777221 0.585317 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 2 16 M V30 8 1 3 17 M V30 9 1 3 18 M V30 10 1 3 19 M V30 11 1 4 5 M V30 12 1 4 11 M V30 13 1 5 6 M V30 14 1 6 12 M V30 15 1 7 8 M V30 16 1 7 9 M V30 17 1 7 10 M V30 18 1 8 11 M V30 19 1 9 12 M V30 20 1 10 11 M V30 END BOND M V30 END CTAB M END [\V3000]

b56bc2e66d0a5d9ed5cc1b8a3959bc6a9fba56ad2017bc18def3e780cca0cd3c

[H]C([H])([H])C([H])(OCO[K]OP1O[K]O1)C([H])([H])[H]

[XYZ] 19 K2 P1 H7 C4 O5 C 0.901 0.946 -0.338 C 2.140 0.055 -0.499 C 3.202 0.639 -1.433 O 2.671 -0.299 0.774 C 3.248 0.463 1.751 O 3.439 -0.151 2.790 P 3.638 2.425 1.828 O 4.349 2.849 0.551 O 2.192 2.948 1.938 O 4.429 2.518 3.115 K 2.639 1.439 4.316 K 2.340 3.342 -0.580 H 0.677 1.459 -1.285 H 1.075 1.697 0.439 H 0.040 0.343 -0.046 H 1.811 -0.910 -0.923 H 3.781 1.416 -0.926 H 2.719 1.074 -2.318 H 3.887 -0.146 -1.755[\XYZ]

[V2000] ChemNLP 3D 19 19 0 0 0 0 0 0 0 0999 V2000 0.9012 0.9456 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1404 0.0547 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 0.6391 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6712 -0.2992 0.7743 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 0.4634 1.7513 C 0 0 0 0 0 2 0 0 0 0 0 0 3.4390 -0.1505 2.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 2.4246 1.8284 P 0 0 0 0 0 0 0 0 0 0 0 0 4.3488 2.8493 0.5511 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 2.9478 1.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 2.5181 3.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 1.4385 4.3158 K 0 0 0 0 0 2 0 0 0 0 0 0 2.3396 3.3424 -0.5797 K 0 0 0 0 0 2 0 0 0 0 0 0 0.6772 1.4588 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 1.6975 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 0.3431 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 -0.9098 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7810 1.4156 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7188 1.0745 -2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8873 -0.1456 -1.7552 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 2 16 1 0 3 17 1 0 3 18 1 0 3 19 1 0 4 5 1 0 5 6 1 0 6 11 1 0 7 8 1 0 7 9 1 0 7 10 1 0 8 12 1 0 9 12 1 0 10 11 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 19 19 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.901191 0.945599 -0.338492 0 M V30 2 C 2.140409 0.054711 -0.498929 0 M V30 3 C 3.202358 0.639134 -1.433304 0 M V30 4 O 2.671210 -0.299194 0.774285 0 M V30 5 C 3.248421 0.463424 1.751293 0 VAL=2 M V30 6 O 3.439022 -0.150522 2.789973 0 M V30 7 P 3.638176 2.424628 1.828423 0 M V30 8 O 4.348772 2.849321 0.551071 0 M V30 9 O 2.192295 2.947759 1.938004 0 M V30 10 O 4.428938 2.518053 3.114896 0 M V30 11 K 2.638586 1.438537 4.315797 0 VAL=2 M V30 12 K 2.339588 3.342405 -0.579692 0 VAL=2 M V30 13 H 0.677244 1.458786 -1.285033 0 M V30 14 H 1.075172 1.697474 0.438910 0 M V30 15 H 0.039710 0.343089 -0.045949 0 M V30 16 H 1.810773 -0.909843 -0.922570 0 M V30 17 H 3.781017 1.415584 -0.925829 0 M V30 18 H 2.718751 1.074490 -2.317702 0 M V30 19 H 3.887285 -0.145646 -1.755246 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 2 16 M V30 8 1 3 17 M V30 9 1 3 18 M V30 10 1 3 19 M V30 11 1 4 5 M V30 12 1 5 6 M V30 13 1 6 11 M V30 14 1 7 8 M V30 15 1 7 9 M V30 16 1 7 10 M V30 17 1 8 12 M V30 18 1 9 12 M V30 19 1 10 11 M V30 END BOND M V30 END CTAB M END [\V3000]

fe07c27af2c1e4f2d68165007d68b6c33735986d3bbb9cb0fb6cd65abe319d0d

[H]C([H])([H])C([H])(O1C(O)[K]O2P(O)O[K]21)C([H])([H])[H]

[XYZ] 19 K2 P1 H7 C4 O5 C 2.027 -1.196 -0.571 C 2.274 0.304 -0.615 C 1.002 1.154 -0.805 O 2.778 0.646 0.682 C 3.864 1.479 0.848 O 4.571 1.775 -0.107 P 3.674 2.173 2.651 O 4.709 3.249 2.777 O 2.199 2.676 2.539 O 3.829 0.894 3.499 K 2.691 3.762 0.369 K 1.571 0.259 2.947 H 1.270 -1.489 -1.275 H 1.674 -1.461 0.407 H 2.944 -1.736 -0.735 H 3.010 0.578 -1.388 H 0.097 0.529 -0.806 H 1.061 1.742 -1.742 H 0.938 1.854 0.079[\XYZ]

[V2000] ChemNLP 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0271 -1.1960 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 0.3040 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 1.1537 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 0.6464 0.6816 O 0 0 0 0 0 3 0 0 0 0 0 0 3.8642 1.4794 0.8475 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5711 1.7747 -0.1072 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6740 2.1726 2.6508 P 0 0 0 0 0 0 0 0 0 0 0 0 4.7086 3.2487 2.7769 O 0 0 0 0 0 1 0 0 0 0 0 0 2.1988 2.6756 2.5392 O 0 0 0 0 0 3 0 0 0 0 0 0 3.8291 0.8936 3.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6911 3.7616 0.3695 K 0 0 0 0 0 2 0 0 0 0 0 0 1.5707 0.2595 2.9469 K 0 0 0 0 0 3 0 0 0 0 0 0 1.2702 -1.4892 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 -1.4614 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9436 -1.7363 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0102 0.5785 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0974 0.5290 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0614 1.7419 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 1.8538 0.0787 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 2 16 1 0 3 17 1 0 3 18 1 0 3 19 1 0 4 5 1 0 4 12 1 0 5 6 1 0 5 11 1 0 7 8 1 0 7 9 1 0 7 10 1 0 9 11 1 0 9 12 1 0 10 12 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 19 20 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.027139 -1.195970 -0.570753 0 M V30 2 C 2.274421 0.303999 -0.614931 0 M V30 3 C 1.001843 1.153701 -0.805398 0 M V30 4 O 2.777922 0.646387 0.681550 0 VAL=3 M V30 5 C 3.864212 1.479361 0.847522 0 VAL=3 M V30 6 O 4.571057 1.774738 -0.107181 0 VAL=1 M V30 7 P 3.673995 2.172599 2.650761 0 M V30 8 O 4.708634 3.248665 2.776878 0 VAL=1 M V30 9 O 2.198838 2.675620 2.539203 0 VAL=3 M V30 10 O 3.829076 0.893650 3.499352 0 M V30 11 K 2.691148 3.761623 0.369466 0 VAL=2 M V30 12 K 1.570679 0.259483 2.946858 0 VAL=3 M V30 13 H 1.270224 -1.489191 -1.275398 0 M V30 14 H 1.674259 -1.461387 0.407293 0 M V30 15 H 2.943570 -1.736293 -0.735145 0 M V30 16 H 3.010232 0.578482 -1.388114 0 M V30 17 H 0.097426 0.529027 -0.806304 0 M V30 18 H 1.061377 1.741900 -1.742386 0 M V30 19 H 0.938009 1.853754 0.078666 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 2 16 M V30 8 1 3 17 M V30 9 1 3 18 M V30 10 1 3 19 M V30 11 1 4 5 M V30 12 1 4 12 M V30 13 1 5 6 M V30 14 1 5 11 M V30 15 1 7 8 M V30 16 1 7 9 M V30 17 1 7 10 M V30 18 1 9 11 M V30 19 1 9 12 M V30 20 1 10 12 M V30 END BOND M V30 END CTAB M END [\V3000]

f04d7edd44893dbe881f92afa1de1c9bff227c9e902f6c362b82cd9a02f95faa

[H]C1C([H])C([H])C(C([H])([H])OC2C([H])C([H])C(Cl)C([H])C2C([H])([H])C2NC(C34O[K]3O4)C([H])C([H])C2[H])C(Cl)C1[H]

[XYZ] 41 K1 H14 C20 N1 Cl2 O3 O 8.875 -4.331 2.476 C 8.021 -5.213 2.682 O 8.219 -6.434 2.846 C 6.543 -4.794 2.491 C 5.521 -4.884 3.428 C 4.237 -4.516 3.049 C 4.017 -4.070 1.753 C 5.091 -4.023 0.871 C 4.937 -3.532 -0.558 C 5.937 -4.227 -1.448 C 7.271 -3.838 -1.449 C 8.226 -4.598 -2.115 Cl 9.906 -4.215 -1.914 C 7.857 -5.705 -2.867 C 6.522 -6.087 -2.895 C 5.572 -5.388 -2.148 O 4.276 -5.804 -2.043 C 4.011 -7.208 -2.069 C 4.945 -7.936 -1.126 C 5.065 -7.467 0.183 C 5.973 -8.029 1.066 C 6.782 -9.082 0.647 C 6.658 -9.575 -0.645 C 5.743 -9.005 -1.524 Cl 5.631 -9.647 -3.123 N 6.319 -4.390 1.234 K 8.879 -5.833 0.502 H 5.725 -5.236 4.432 H 3.415 -4.583 3.752 H 3.028 -3.768 1.431 H 5.105 -2.449 -0.571 H 3.920 -3.720 -0.908 H 7.578 -2.952 -0.893 H 8.602 -6.269 -3.425 H 6.232 -6.951 -3.482 H 4.093 -7.598 -3.093 H 2.971 -7.312 -1.742 H 4.428 -6.649 0.505 H 6.043 -7.660 2.088 H 7.482 -9.548 1.338 H 7.268 -10.408 -0.976[\XYZ]

[V2000] ChemNLP 3D 41 45 0 0 0 0 0 0 0 0999 V2000 8.8754 -4.3312 2.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0215 -5.2130 2.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2188 -6.4338 2.8456 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5427 -4.7940 2.4911 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5212 -4.8845 3.4278 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2369 -4.5159 3.0486 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0172 -4.0698 1.7528 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0907 -4.0232 0.8707 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9369 -3.5321 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9370 -4.2272 -1.4475 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2706 -3.8376 -1.4495 C 0 0 0 0 0 3 0 0 0 0 0 0 8.2262 -4.5983 -2.1150 C 0 0 0 0 0 3 0 0 0 0 0 0 9.9061 -4.2147 -1.9144 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8573 -5.7054 -2.8670 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5218 -6.0872 -2.8947 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5716 -5.3883 -2.1481 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2760 -5.8041 -2.0431 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0114 -7.2080 -2.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9453 -7.9360 -1.1262 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0653 -7.4672 0.1832 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9733 -8.0293 1.0661 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7823 -9.0822 0.6471 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6576 -9.5752 -0.6455 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7434 -9.0047 -1.5242 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6308 -9.6465 -3.1234 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3186 -4.3896 1.2338 N 0 0 0 0 0 2 0 0 0 0 0 0 8.8794 -5.8332 0.5024 K 0 0 0 0 0 3 0 0 0 0 0 0 5.7247 -5.2356 4.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4155 -4.5833 3.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 -3.7684 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1054 -2.4489 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9201 -3.7200 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5783 -2.9522 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6017 -6.2694 -3.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2316 -6.9509 -3.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 -7.5978 -3.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 -7.3118 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4275 -6.6492 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 -7.6601 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4816 -9.5476 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2684 -10.4082 -0.9758 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 4 1 0 2 27 1 0 3 27 1 0 4 5 1 0 4 26 1 0 5 6 1 0 5 28 1 0 6 7 1 0 6 29 1 0 7 8 1 0 7 30 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 31 1 0 9 32 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 33 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 34 1 0 15 16 1 0 15 35 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 36 1 0 18 37 1 0 19 20 1 0 19 24 1 0 20 21 1 0 20 38 1 0 21 22 1 0 21 39 1 0 22 23 1 0 22 40 1 0 23 24 1 0 23 41 1 0 24 25 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 41 45 0 0 0 M V30 BEGIN ATOM M V30 1 O 8.875370 -4.331178 2.476028 0 M V30 2 C 8.021472 -5.213044 2.682207 0 M V30 3 O 8.218764 -6.433780 2.845582 0 M V30 4 C 6.542737 -4.794011 2.491112 0 VAL=3 M V30 5 C 5.521249 -4.884475 3.427827 0 VAL=3 M V30 6 C 4.236883 -4.515942 3.048639 0 VAL=3 M V30 7 C 4.017209 -4.069779 1.752801 0 VAL=3 M V30 8 C 5.090747 -4.023151 0.870730 0 VAL=3 M V30 9 C 4.936907 -3.532066 -0.557814 0 M V30 10 C 5.937001 -4.227195 -1.447529 0 VAL=3 M V30 11 C 7.270586 -3.837634 -1.449465 0 VAL=3 M V30 12 C 8.226166 -4.598319 -2.115004 0 VAL=3 M V30 13 Cl 9.906148 -4.214682 -1.914410 0 M V30 14 C 7.857266 -5.705400 -2.867005 0 VAL=3 M V30 15 C 6.521763 -6.087165 -2.894669 0 VAL=3 M V30 16 C 5.571590 -5.388348 -2.148100 0 VAL=3 M V30 17 O 4.276006 -5.804093 -2.043074 0 M V30 18 C 4.011361 -7.208009 -2.069407 0 M V30 19 C 4.945314 -7.936028 -1.126217 0 VAL=3 M V30 20 C 5.065308 -7.467224 0.183216 0 VAL=3 M V30 21 C 5.973334 -8.029349 1.066054 0 VAL=3 M V30 22 C 6.782287 -9.082184 0.647081 0 VAL=3 M V30 23 C 6.657559 -9.575181 -0.645457 0 VAL=3 M V30 24 C 5.743426 -9.004719 -1.524176 0 VAL=3 M V30 25 Cl 5.630772 -9.646549 -3.123411 0 M V30 26 N 6.318599 -4.389616 1.233791 0 VAL=2 M V30 27 K 8.879413 -5.833188 0.502413 0 VAL=3 M V30 28 H 5.724724 -5.235607 4.432378 0 M V30 29 H 3.415455 -4.583263 3.752379 0 M V30 30 H 3.027905 -3.768361 1.431087 0 M V30 31 H 5.105437 -2.448913 -0.571441 0 M V30 32 H 3.920125 -3.719987 -0.907978 0 M V30 33 H 7.578342 -2.952165 -0.893338 0 M V30 34 H 8.601733 -6.269429 -3.425105 0 M V30 35 H 6.231559 -6.950937 -3.482277 0 M V30 36 H 4.092990 -7.597759 -3.092688 0 M V30 37 H 2.971358 -7.311822 -1.742087 0 M V30 38 H 4.427533 -6.649176 0.505411 0 M V30 39 H 6.043138 -7.660075 2.087592 0 M V30 40 H 7.481597 -9.547650 1.337562 0 M V30 41 H 7.268368 -10.408247 -0.975840 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 4 M V30 5 1 2 27 M V30 6 1 3 27 M V30 7 1 4 5 M V30 8 1 4 26 M V30 9 1 5 6 M V30 10 1 5 28 M V30 11 1 6 7 M V30 12 1 6 29 M V30 13 1 7 8 M V30 14 1 7 30 M V30 15 1 8 9 M V30 16 1 8 26 M V30 17 1 9 10 M V30 18 1 9 31 M V30 19 1 9 32 M V30 20 1 10 11 M V30 21 1 10 16 M V30 22 1 11 12 M V30 23 1 11 33 M V30 24 1 12 13 M V30 25 1 12 14 M V30 26 1 14 15 M V30 27 1 14 34 M V30 28 1 15 16 M V30 29 1 15 35 M V30 30 1 16 17 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 36 M V30 34 1 18 37 M V30 35 1 19 20 M V30 36 1 19 24 M V30 37 1 20 21 M V30 38 1 20 38 M V30 39 1 21 22 M V30 40 1 21 39 M V30 41 1 22 23 M V30 42 1 22 40 M V30 43 1 23 24 M V30 44 1 23 41 M V30 45 1 24 25 M V30 END BOND M V30 END CTAB M END [\V3000]

df5596fc4038ad77bbab59020e8dca4bf0464611ad81c61d588174c2f120e19e

[H]C1C([H])C([H])C2C(Cl[K]3OC(O)C4C([H])C([H])C([H])C(N43)C([H])([H])C3C([H])C(Cl)C([H])C([H])C3OC2([H])[H])C1[H]

[XYZ] 41 K1 H14 C20 N1 Cl2 O3 O 6.350 -4.093 4.817 C 6.229 -4.737 3.777 O 6.584 -5.914 3.526 C 5.524 -3.977 2.596 C 5.144 -2.647 2.751 C 4.520 -1.987 1.708 C 4.290 -2.686 0.528 C 4.690 -4.013 0.445 C 4.514 -4.847 -0.802 C 5.805 -4.936 -1.598 C 6.675 -3.853 -1.645 C 7.823 -3.892 -2.424 Cl 8.893 -2.542 -2.432 C 8.101 -5.007 -3.200 C 7.247 -6.101 -3.159 C 6.117 -6.087 -2.345 O 5.239 -7.139 -2.259 C 5.648 -8.463 -2.593 C 6.654 -8.977 -1.581 C 7.982 -9.203 -1.927 C 8.915 -9.592 -0.974 C 8.532 -9.743 0.353 C 7.206 -9.541 0.713 C 6.273 -9.175 -0.253 Cl 4.621 -8.991 0.229 N 5.300 -4.644 1.454 K 6.159 -7.046 1.598 H 5.350 -2.157 3.697 H 4.214 -0.950 1.799 H 3.800 -2.209 -0.312 H 3.731 -4.429 -1.444 H 4.199 -5.862 -0.505 H 6.455 -2.958 -1.071 H 8.976 -5.026 -3.838 H 7.467 -6.955 -3.786 H 6.055 -8.511 -3.610 H 4.730 -9.063 -2.559 H 8.289 -9.080 -2.960 H 9.945 -9.770 -1.264 H 9.258 -10.040 1.106 H 6.877 -9.674 1.751[\XYZ]

[V2000] ChemNLP 3D 41 45 0 0 0 0 0 0 0 0999 V2000 6.3504 -4.0926 4.8170 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2294 -4.7373 3.7768 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5839 -5.9138 3.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5239 -3.9772 2.5958 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1436 -2.6473 2.7514 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5195 -1.9875 1.7076 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2900 -2.6856 0.5277 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6903 -4.0131 0.4454 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5140 -4.8474 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8051 -4.9365 -1.5985 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6749 -3.8528 -1.6445 C 0 0 0 0 0 3 0 0 0 0 0 0 7.8232 -3.8925 -2.4244 C 0 0 0 0 0 3 0 0 0 0 0 0 8.8934 -2.5417 -2.4321 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1006 -5.0074 -3.2000 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2472 -6.1010 -3.1586 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1169 -6.0870 -2.3450 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2391 -7.1386 -2.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6478 -8.4627 -2.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6536 -8.9769 -1.5814 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9821 -9.2026 -1.9269 C 0 0 0 0 0 3 0 0 0 0 0 0 8.9154 -9.5919 -0.9742 C 0 0 0 0 0 3 0 0 0 0 0 0 8.5316 -9.7428 0.3532 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2058 -9.5405 0.7133 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2734 -9.1751 -0.2526 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6208 -8.9905 0.2286 Cl 0 0 0 0 0 2 0 0 0 0 0 0 5.3002 -4.6440 1.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 -7.0461 1.5976 K 0 0 0 0 0 3 0 0 0 0 0 0 5.3498 -2.1572 3.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -0.9497 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7997 -2.2086 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7312 -4.4289 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 -5.8622 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -2.9580 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9761 -5.0260 -3.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4667 -6.9553 -3.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0549 -8.5109 -3.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7301 -9.0629 -2.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2891 -9.0796 -2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9449 -9.7703 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2576 -10.0397 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8765 -9.6744 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 3 27 1 0 4 5 1 0 4 26 1 0 5 6 1 0 5 28 1 0 6 7 1 0 6 29 1 0 7 8 1 0 7 30 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 31 1 0 9 32 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 33 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 34 1 0 15 16 1 0 15 35 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 36 1 0 18 37 1 0 19 20 1 0 19 24 1 0 20 21 1 0 20 38 1 0 21 22 1 0 21 39 1 0 22 23 1 0 22 40 1 0 23 24 1 0 23 41 1 0 24 25 1 0 25 27 1 0 26 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 41 45 0 0 0 M V30 BEGIN ATOM M V30 1 O 6.350399 -4.092550 4.816989 0 VAL=1 M V30 2 C 6.229400 -4.737251 3.776828 0 VAL=3 M V30 3 O 6.583864 -5.913752 3.525572 0 M V30 4 C 5.523930 -3.977217 2.595791 0 VAL=3 M V30 5 C 5.143610 -2.647260 2.751351 0 VAL=3 M V30 6 C 4.519530 -1.987451 1.707588 0 VAL=3 M V30 7 C 4.289977 -2.685577 0.527664 0 VAL=3 M V30 8 C 4.690337 -4.013100 0.445400 0 VAL=3 M V30 9 C 4.513994 -4.847357 -0.802019 0 M V30 10 C 5.805099 -4.936453 -1.598465 0 VAL=3 M V30 11 C 6.674854 -3.852831 -1.644522 0 VAL=3 M V30 12 C 7.823180 -3.892499 -2.424359 0 VAL=3 M V30 13 Cl 8.893387 -2.541746 -2.432144 0 M V30 14 C 8.100620 -5.007437 -3.200017 0 VAL=3 M V30 15 C 7.247217 -6.101018 -3.158553 0 VAL=3 M V30 16 C 6.116876 -6.087043 -2.345018 0 VAL=3 M V30 17 O 5.239144 -7.138637 -2.258734 0 M V30 18 C 5.647796 -8.462698 -2.593131 0 M V30 19 C 6.653640 -8.976900 -1.581396 0 VAL=3 M V30 20 C 7.982096 -9.202552 -1.926909 0 VAL=3 M V30 21 C 8.915421 -9.591928 -0.974162 0 VAL=3 M V30 22 C 8.531603 -9.742812 0.353165 0 VAL=3 M V30 23 C 7.205768 -9.540550 0.713250 0 VAL=3 M V30 24 C 6.273376 -9.175072 -0.252602 0 VAL=3 M V30 25 Cl 4.620769 -8.990537 0.228589 0 VAL=2 M V30 26 N 5.300161 -4.644024 1.454016 0 M V30 27 K 6.159190 -7.046056 1.597569 0 VAL=3 M V30 28 H 5.349844 -2.157186 3.697093 0 M V30 29 H 4.213801 -0.949690 1.799465 0 M V30 30 H 3.799681 -2.208611 -0.312497 0 M V30 31 H 3.731200 -4.428901 -1.443921 0 M V30 32 H 4.198673 -5.862230 -0.505180 0 M V30 33 H 6.454565 -2.958027 -1.071210 0 M V30 34 H 8.976113 -5.025981 -3.838384 0 M V30 35 H 7.466709 -6.955274 -3.786046 0 M V30 36 H 6.054874 -8.510874 -3.610328 0 M V30 37 H 4.730121 -9.062878 -2.558897 0 M V30 38 H 8.289063 -9.079644 -2.960150 0 M V30 39 H 9.944901 -9.770295 -1.264318 0 M V30 40 H 9.257646 -10.039733 1.105610 0 M V30 41 H 6.876546 -9.674386 1.750769 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 3 27 M V30 5 1 4 5 M V30 6 1 4 26 M V30 7 1 5 6 M V30 8 1 5 28 M V30 9 1 6 7 M V30 10 1 6 29 M V30 11 1 7 8 M V30 12 1 7 30 M V30 13 1 8 9 M V30 14 1 8 26 M V30 15 1 9 10 M V30 16 1 9 31 M V30 17 1 9 32 M V30 18 1 10 11 M V30 19 1 10 16 M V30 20 1 11 12 M V30 21 1 11 33 M V30 22 1 12 13 M V30 23 1 12 14 M V30 24 1 14 15 M V30 25 1 14 34 M V30 26 1 15 16 M V30 27 1 15 35 M V30 28 1 16 17 M V30 29 1 17 18 M V30 30 1 18 19 M V30 31 1 18 36 M V30 32 1 18 37 M V30 33 1 19 20 M V30 34 1 19 24 M V30 35 1 20 21 M V30 36 1 20 38 M V30 37 1 21 22 M V30 38 1 21 39 M V30 39 1 22 23 M V30 40 1 22 40 M V30 41 1 23 24 M V30 42 1 23 41 M V30 43 1 24 25 M V30 44 1 25 27 M V30 45 1 26 27 M V30 END BOND M V30 END CTAB M END [\V3000]

d53ce445ada8c221eaae3d2f80acf0e78d19ca3cd58291d72d0277d6e7a973c6

[H]C1C([H])C([H])C2C(Cl[K]3OC(O)C4C([H])C([H])C([H])C(N43)C([H])([H])C3C([H])C(Cl)C([H])C([H])C3OC2([H])[H])C1[H]

[XYZ] 41 K1 H14 C20 N1 Cl2 O3 O 7.004 -9.678 3.297 C 6.316 -9.533 2.278 O 5.104 -9.807 2.080 C 7.095 -8.880 1.071 C 8.483 -8.742 1.124 C 9.153 -8.160 0.059 C 8.407 -7.690 -1.013 C 7.025 -7.825 -0.988 C 6.124 -7.324 -2.096 C 6.473 -5.929 -2.551 C 7.474 -5.789 -3.515 C 7.826 -4.541 -4.009 Cl 9.041 -4.421 -5.226 C 7.197 -3.399 -3.538 C 6.203 -3.525 -2.585 C 5.831 -4.772 -2.085 O 4.725 -4.817 -1.245 C 4.815 -5.186 0.115 C 5.002 -4.012 1.064 C 4.917 -2.694 0.632 C 5.063 -1.638 1.518 C 5.274 -1.885 2.865 C 5.336 -3.191 3.325 C 5.201 -4.240 2.426 Cl 5.256 -5.862 3.036 N 6.389 -8.427 0.021 K 4.299 -7.866 1.239 H 9.025 -9.096 1.998 H 10.235 -8.054 0.060 H 8.893 -7.218 -1.860 H 5.075 -7.371 -1.753 H 6.212 -8.005 -2.949 H 7.951 -6.672 -3.918 H 7.463 -2.423 -3.928 H 5.665 -2.643 -2.246 H 5.620 -5.929 0.282 H 3.853 -5.675 0.363 H 4.720 -2.495 -0.418 H 5.008 -0.616 1.152 H 5.376 -1.059 3.570 H 5.483 -3.402 4.375[\XYZ]

[V2000] ChemNLP 3D 41 45 0 0 0 0 0 0 0 0999 V2000 7.0044 -9.6776 3.2968 O 0 0 0 0 0 1 0 0 0 0 0 0 6.3157 -9.5326 2.2782 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1036 -9.8074 2.0797 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0951 -8.8797 1.0709 C 0 0 0 0 0 3 0 0 0 0 0 0 8.4829 -8.7418 1.1242 C 0 0 0 0 0 3 0 0 0 0 0 0 9.1527 -8.1602 0.0595 C 0 0 0 0 0 3 0 0 0 0 0 0 8.4069 -7.6904 -1.0126 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0254 -7.8251 -0.9880 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1244 -7.3237 -2.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 -5.9289 -2.5512 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4736 -5.7890 -3.5149 C 0 0 0 0 0 3 0 0 0 0 0 0 7.8259 -4.5415 -4.0089 C 0 0 0 0 0 3 0 0 0 0 0 0 9.0407 -4.4209 -5.2257 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1973 -3.3989 -3.5377 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2032 -3.5250 -2.5845 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8310 -4.7722 -2.0852 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7253 -4.8171 -1.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8153 -5.1859 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 -4.0118 1.0639 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9174 -2.6937 0.6319 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0631 -1.6377 1.5179 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2739 -1.8851 2.8652 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3363 -3.1911 3.3249 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2011 -4.2402 2.4264 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2564 -5.8619 3.0360 Cl 0 0 0 0 0 2 0 0 0 0 0 0 6.3894 -8.4270 0.0211 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2989 -7.8659 1.2393 K 0 0 0 0 0 3 0 0 0 0 0 0 9.0253 -9.0959 1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2351 -8.0542 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8929 -7.2182 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 -7.3713 -1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2119 -8.0050 -2.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9512 -6.6722 -3.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4629 -2.4232 -3.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 -2.6429 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6198 -5.9286 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8528 -5.6753 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7200 -2.4953 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0077 -0.6158 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3764 -1.0593 3.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4829 -3.4016 4.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 3 27 1 0 4 5 1 0 4 26 1 0 5 6 1 0 5 28 1 0 6 7 1 0 6 29 1 0 7 8 1 0 7 30 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 31 1 0 9 32 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 33 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 34 1 0 15 16 1 0 15 35 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 36 1 0 18 37 1 0 19 20 1 0 19 24 1 0 20 21 1 0 20 38 1 0 21 22 1 0 21 39 1 0 22 23 1 0 22 40 1 0 23 24 1 0 23 41 1 0 24 25 1 0 25 27 1 0 26 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 41 45 0 0 0 M V30 BEGIN ATOM M V30 1 O 7.004397 -9.677573 3.296833 0 VAL=1 M V30 2 C 6.315686 -9.532643 2.278177 0 VAL=3 M V30 3 O 5.103554 -9.807417 2.079703 0 M V30 4 C 7.095070 -8.879668 1.070895 0 VAL=3 M V30 5 C 8.482915 -8.741792 1.124200 0 VAL=3 M V30 6 C 9.152728 -8.160199 0.059477 0 VAL=3 M V30 7 C 8.406897 -7.690389 -1.012595 0 VAL=3 M V30 8 C 7.025440 -7.825095 -0.987958 0 VAL=3 M V30 9 C 6.124400 -7.323723 -2.095824 0 M V30 10 C 6.473050 -5.928902 -2.551168 0 VAL=3 M V30 11 C 7.473626 -5.789040 -3.514897 0 VAL=3 M V30 12 C 7.825867 -4.541460 -4.008917 0 VAL=3 M V30 13 Cl 9.040745 -4.420895 -5.225706 0 M V30 14 C 7.197315 -3.398911 -3.537743 0 VAL=3 M V30 15 C 6.203168 -3.525026 -2.584545 0 VAL=3 M V30 16 C 5.830970 -4.772246 -2.085246 0 VAL=3 M V30 17 O 4.725264 -4.817128 -1.244907 0 M V30 18 C 4.815296 -5.185905 0.115415 0 M V30 19 C 5.002442 -4.011786 1.063858 0 VAL=3 M V30 20 C 4.917377 -2.693651 0.631930 0 VAL=3 M V30 21 C 5.063064 -1.637691 1.517874 0 VAL=3 M V30 22 C 5.273905 -1.885054 2.865183 0 VAL=3 M V30 23 C 5.336267 -3.191065 3.324880 0 VAL=3 M V30 24 C 5.201055 -4.240243 2.426424 0 VAL=3 M V30 25 Cl 5.256367 -5.861895 3.036043 0 VAL=2 M V30 26 N 6.389432 -8.427000 0.021061 0 M V30 27 K 4.298938 -7.865913 1.239297 0 VAL=3 M V30 28 H 9.025349 -9.095940 1.997580 0 M V30 29 H 10.235075 -8.054239 0.060306 0 M V30 30 H 8.892915 -7.218240 -1.859865 0 M V30 31 H 5.075343 -7.371319 -1.753200 0 M V30 32 H 6.211907 -8.005007 -2.949357 0 M V30 33 H 7.951183 -6.672243 -3.918260 0 M V30 34 H 7.462930 -2.423225 -3.928410 0 M V30 35 H 5.664758 -2.642856 -2.245901 0 M V30 36 H 5.619826 -5.928563 0.281815 0 M V30 37 H 3.852783 -5.675304 0.363062 0 M V30 38 H 4.719974 -2.495278 -0.417873 0 M V30 39 H 5.007725 -0.615797 1.152064 0 M V30 40 H 5.376362 -1.059335 3.569716 0 M V30 41 H 5.482866 -3.401583 4.375007 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 3 27 M V30 5 1 4 5 M V30 6 1 4 26 M V30 7 1 5 6 M V30 8 1 5 28 M V30 9 1 6 7 M V30 10 1 6 29 M V30 11 1 7 8 M V30 12 1 7 30 M V30 13 1 8 9 M V30 14 1 8 26 M V30 15 1 9 10 M V30 16 1 9 31 M V30 17 1 9 32 M V30 18 1 10 11 M V30 19 1 10 16 M V30 20 1 11 12 M V30 21 1 11 33 M V30 22 1 12 13 M V30 23 1 12 14 M V30 24 1 14 15 M V30 25 1 14 34 M V30 26 1 15 16 M V30 27 1 15 35 M V30 28 1 16 17 M V30 29 1 17 18 M V30 30 1 18 19 M V30 31 1 18 36 M V30 32 1 18 37 M V30 33 1 19 20 M V30 34 1 19 24 M V30 35 1 20 21 M V30 36 1 20 38 M V30 37 1 21 22 M V30 38 1 21 39 M V30 39 1 22 23 M V30 40 1 22 40 M V30 41 1 23 24 M V30 42 1 23 41 M V30 43 1 24 25 M V30 44 1 25 27 M V30 45 1 26 27 M V30 END BOND M V30 END CTAB M END [\V3000]

5ba02f3db6fe1c50af4725532c27f10111b26c26235749529cd493777fa6f372

[H]C1C([H])C([H])C(C([H])([H])OC2C([H])C([H])C(Cl)C([H])C2C([H])([H])C2NC(C(O)O)C([H])C([H])C2[H])C(Cl[K])C1[H]

[XYZ] 41 K1 H14 C20 N1 Cl2 O3 O 5.561 -8.442 4.544 C 6.169 -9.347 3.974 O 6.717 -10.367 4.411 C 6.280 -9.205 2.394 C 6.810 -10.235 1.621 C 6.872 -10.106 0.241 C 6.422 -8.918 -0.321 C 5.944 -7.916 0.522 C 5.538 -6.598 -0.109 C 5.536 -5.366 0.771 C 5.004 -5.352 2.054 C 5.043 -4.188 2.813 Cl 4.367 -4.174 4.396 C 5.612 -3.031 2.303 C 6.127 -3.022 1.013 C 6.076 -4.179 0.246 O 6.528 -4.235 -1.058 C 7.074 -3.069 -1.674 C 7.459 -3.465 -3.081 C 8.784 -3.398 -3.501 C 9.149 -3.803 -4.775 C 8.190 -4.293 -5.648 C 6.860 -4.366 -5.254 C 6.501 -3.948 -3.976 Cl 4.828 -4.031 -3.519 N 5.858 -8.068 1.832 K 5.728 -6.711 -2.915 H 7.171 -11.134 2.108 H 7.271 -10.896 -0.388 H 6.451 -8.751 -1.415 H 4.547 -6.714 -0.596 H 6.277 -6.425 -0.907 H 4.580 -6.257 2.473 H 5.651 -2.130 2.904 H 6.566 -2.112 0.626 H 7.958 -2.731 -1.120 H 6.326 -2.260 -1.687 H 9.540 -3.023 -2.811 H 10.185 -3.739 -5.085 H 8.468 -4.613 -6.647 H 6.095 -4.719 -5.944[\XYZ]

[V2000] ChemNLP 3D 41 43 0 0 0 0 0 0 0 0999 V2000 5.5607 -8.4415 4.5445 O 0 0 0 0 0 1 0 0 0 0 0 0 6.1692 -9.3469 3.9738 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7167 -10.3673 4.4109 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2803 -9.2047 2.3945 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8104 -10.2349 1.6206 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8715 -10.1062 0.2410 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4223 -8.9184 -0.3212 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9437 -7.9161 0.5219 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5380 -6.5984 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5357 -5.3657 0.7707 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0043 -5.3522 2.0535 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0426 -4.1882 2.8130 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3666 -4.1739 4.3962 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6116 -3.0308 2.3025 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1271 -3.0222 1.0128 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0760 -4.1794 0.2459 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5277 -4.2351 -1.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0735 -3.0686 -1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4587 -3.4648 -3.0805 C 0 0 0 0 0 3 0 0 0 0 0 0 8.7837 -3.3977 -3.5005 C 0 0 0 0 0 3 0 0 0 0 0 0 9.1494 -3.8026 -4.7752 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1903 -4.2928 -5.6481 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8599 -4.3658 -5.2537 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5015 -3.9483 -3.9764 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8280 -4.0309 -3.5193 Cl 0 0 0 0 0 2 0 0 0 0 0 0 5.8582 -8.0682 1.8315 N 0 0 0 0 0 2 0 0 0 0 0 0 5.7278 -6.7108 -2.9151 K 0 0 0 0 0 1 0 0 0 0 0 0 7.1709 -11.1343 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2706 -10.8965 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4512 -8.7513 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 -6.7136 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2773 -6.4251 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 -6.2569 2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6509 -2.1297 2.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5664 -2.1121 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9576 -2.7306 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3256 -2.2597 -1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5402 -3.0231 -2.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1849 -3.7392 -5.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4684 -4.6131 -6.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0948 -4.7188 -5.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 26 1 0 5 6 1 0 5 28 1 0 6 7 1 0 6 29 1 0 7 8 1 0 7 30 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 31 1 0 9 32 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 33 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 34 1 0 15 16 1 0 15 35 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 36 1 0 18 37 1 0 19 20 1 0 19 24 1 0 20 21 1 0 20 38 1 0 21 22 1 0 21 39 1 0 22 23 1 0 22 40 1 0 23 24 1 0 23 41 1 0 24 25 1 0 25 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 41 43 0 0 0 M V30 BEGIN ATOM M V30 1 O 5.560706 -8.441518 4.544473 0 VAL=1 M V30 2 C 6.169185 -9.346857 3.973802 0 VAL=3 M V30 3 O 6.716663 -10.367325 4.410923 0 VAL=1 M V30 4 C 6.280334 -9.204668 2.394483 0 VAL=3 M V30 5 C 6.810436 -10.234874 1.620645 0 VAL=3 M V30 6 C 6.871509 -10.106195 0.240996 0 VAL=3 M V30 7 C 6.422303 -8.918363 -0.321195 0 VAL=3 M V30 8 C 5.943705 -7.916074 0.521932 0 VAL=3 M V30 9 C 5.537974 -6.598425 -0.109351 0 M V30 10 C 5.535741 -5.365664 0.770688 0 VAL=3 M V30 11 C 5.004284 -5.352174 2.053549 0 VAL=3 M V30 12 C 5.042554 -4.188167 2.813025 0 VAL=3 M V30 13 Cl 4.366582 -4.173863 4.396187 0 M V30 14 C 5.611557 -3.030816 2.302536 0 VAL=3 M V30 15 C 6.127051 -3.022242 1.012806 0 VAL=3 M V30 16 C 6.075954 -4.179401 0.245927 0 VAL=3 M V30 17 O 6.527652 -4.235107 -1.058233 0 M V30 18 C 7.073542 -3.068630 -1.674091 0 M V30 19 C 7.458658 -3.464798 -3.080529 0 VAL=3 M V30 20 C 8.783736 -3.397721 -3.500544 0 VAL=3 M V30 21 C 9.149442 -3.802636 -4.775233 0 VAL=3 M V30 22 C 8.190303 -4.292788 -5.648120 0 VAL=3 M V30 23 C 6.859865 -4.365757 -5.253666 0 VAL=3 M V30 24 C 6.501479 -3.948350 -3.976421 0 VAL=3 M V30 25 Cl 4.828034 -4.030937 -3.519261 0 VAL=2 M V30 26 N 5.858227 -8.068206 1.831529 0 VAL=2 M V30 27 K 5.727760 -6.710750 -2.915111 0 VAL=1 M V30 28 H 7.170851 -11.134317 2.108032 0 M V30 29 H 7.270609 -10.896456 -0.387961 0 M V30 30 H 6.451170 -8.751257 -1.414660 0 M V30 31 H 4.547448 -6.713588 -0.596193 0 M V30 32 H 6.277273 -6.425089 -0.907319 0 M V30 33 H 4.580027 -6.256853 2.472780 0 M V30 34 H 5.650875 -2.129698 2.904458 0 M V30 35 H 6.566427 -2.112131 0.626129 0 M V30 36 H 7.957590 -2.730604 -1.119897 0 M V30 37 H 6.325557 -2.259689 -1.687374 0 M V30 38 H 9.540220 -3.023072 -2.811275 0 M V30 39 H 10.184900 -3.739240 -5.084606 0 M V30 40 H 8.468359 -4.613097 -6.647295 0 M V30 41 H 6.094768 -4.718831 -5.944188 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 26 M V30 6 1 5 6 M V30 7 1 5 28 M V30 8 1 6 7 M V30 9 1 6 29 M V30 10 1 7 8 M V30 11 1 7 30 M V30 12 1 8 9 M V30 13 1 8 26 M V30 14 1 9 10 M V30 15 1 9 31 M V30 16 1 9 32 M V30 17 1 10 11 M V30 18 1 10 16 M V30 19 1 11 12 M V30 20 1 11 33 M V30 21 1 12 13 M V30 22 1 12 14 M V30 23 1 14 15 M V30 24 1 14 34 M V30 25 1 15 16 M V30 26 1 15 35 M V30 27 1 16 17 M V30 28 1 17 18 M V30 29 1 18 19 M V30 30 1 18 36 M V30 31 1 18 37 M V30 32 1 19 20 M V30 33 1 19 24 M V30 34 1 20 21 M V30 35 1 20 38 M V30 36 1 21 22 M V30 37 1 21 39 M V30 38 1 22 23 M V30 39 1 22 40 M V30 40 1 23 24 M V30 41 1 23 41 M V30 42 1 24 25 M V30 43 1 25 27 M V30 END BOND M V30 END CTAB M END [\V3000]

0404483ef27909fdabe08bf5d2bc7237d0793642b319d6d1b6aa61bc8b0de2b2

[H]OC([H])(C1C([H])C([H])C(C([H])C([H])C2C([H])C([H])C([H])C([H])C2[H])C([H])C1[H])C([H])([H])C([H])([H])C12O[K]1O2

[XYZ] 39 K1 H17 C18 O3 O 7.790 3.324 3.280 C 7.175 2.358 3.782 O 7.683 1.425 4.443 C 5.627 2.313 3.616 C 5.126 2.850 2.272 C 5.094 1.769 1.167 O 4.374 2.231 0.044 C 6.505 1.339 0.807 C 7.301 2.133 -0.020 C 8.625 1.806 -0.257 C 9.197 0.681 0.352 C 10.656 0.518 0.311 C 11.338 0.172 1.412 C 12.786 0.256 1.606 C 13.715 -0.021 0.600 C 15.072 0.124 0.850 C 15.516 0.557 2.093 C 14.601 0.842 3.099 C 13.247 0.684 2.857 C 8.376 -0.162 1.114 C 7.045 0.165 1.333 K 9.657 1.796 3.245 H 5.231 2.943 4.420 H 5.269 1.294 3.792 H 5.767 3.679 1.949 H 4.110 3.237 2.382 H 4.538 0.897 1.539 H 4.653 3.115 -0.229 H 6.886 3.028 -0.471 H 9.234 2.441 -0.895 H 11.174 0.841 -0.592 H 10.776 -0.090 2.322 H 13.378 -0.375 -0.367 H 15.791 -0.099 0.068 H 16.577 0.673 2.282 H 14.941 1.185 4.069 H 12.515 0.906 3.648 H 8.774 -1.095 1.515 H 6.422 -0.503 1.927[\XYZ]

[V2000] ChemNLP 3D 39 42 0 0 0 0 0 0 0 0999 V2000 7.7900 3.3242 3.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 2.3581 3.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6832 1.4247 4.4425 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6266 2.3127 3.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1255 2.8504 2.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0943 1.7694 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3735 2.2305 0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5052 1.3393 0.8074 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3008 2.1326 -0.0197 C 0 0 0 0 0 3 0 0 0 0 0 0 8.6253 1.8058 -0.2574 C 0 0 0 0 0 3 0 0 0 0 0 0 9.1969 0.6807 0.3521 C 0 0 0 0 0 3 0 0 0 0 0 0 10.6561 0.5176 0.3107 C 0 0 0 0 0 3 0 0 0 0 0 0 11.3384 0.1718 1.4125 C 0 0 0 0 0 3 0 0 0 0 0 0 12.7858 0.2556 1.6056 C 0 0 0 0 0 3 0 0 0 0 0 0 13.7153 -0.0212 0.6000 C 0 0 0 0 0 3 0 0 0 0 0 0 15.0720 0.1242 0.8495 C 0 0 0 0 0 3 0 0 0 0 0 0 15.5163 0.5569 2.0928 C 0 0 0 0 0 3 0 0 0 0 0 0 14.6007 0.8422 3.0987 C 0 0 0 0 0 3 0 0 0 0 0 0 13.2471 0.6840 2.8567 C 0 0 0 0 0 3 0 0 0 0 0 0 8.3765 -0.1622 1.1138 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0449 0.1650 1.3334 C 0 0 0 0 0 3 0 0 0 0 0 0 9.6570 1.7959 3.2450 K 0 0 0 0 0 3 0 0 0 0 0 0 5.2313 2.9434 4.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 1.2940 3.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7669 3.6793 1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 3.2369 2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5376 0.8969 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6534 3.1146 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8864 3.0284 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2345 2.4407 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1742 0.8410 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7756 -0.0904 2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3778 -0.3747 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7906 -0.0992 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5774 0.6728 2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9408 1.1850 4.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5153 0.9061 3.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7736 -1.0950 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4220 -0.5026 1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 2 3 1 0 2 4 1 0 2 22 1 0 3 22 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 25 1 0 5 26 1 0 6 7 1 0 6 8 1 0 6 27 1 0 7 28 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 29 1 0 10 11 1 0 10 30 1 0 11 12 1 0 11 20 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 32 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 33 1 0 16 17 1 0 16 34 1 0 17 18 1 0 17 35 1 0 18 19 1 0 18 36 1 0 19 37 1 0 20 21 1 0 20 38 1 0 21 39 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 39 42 0 0 0 M V30 BEGIN ATOM M V30 1 O 7.790004 3.324215 3.279740 0 M V30 2 C 7.175314 2.358144 3.781809 0 M V30 3 O 7.683173 1.424709 4.442503 0 M V30 4 C 5.626560 2.312742 3.615648 0 M V30 5 C 5.125539 2.850360 2.271803 0 M V30 6 C 5.094315 1.769399 1.167239 0 M V30 7 O 4.373514 2.230524 0.043857 0 M V30 8 C 6.505205 1.339251 0.807420 0 VAL=3 M V30 9 C 7.300777 2.132592 -0.019651 0 VAL=3 M V30 10 C 8.625302 1.805779 -0.257363 0 VAL=3 M V30 11 C 9.196850 0.680697 0.352147 0 VAL=3 M V30 12 C 10.656103 0.517572 0.310720 0 VAL=3 M V30 13 C 11.338430 0.171775 1.412465 0 VAL=3 M V30 14 C 12.785759 0.255602 1.605613 0 VAL=3 M V30 15 C 13.715263 -0.021236 0.600041 0 VAL=3 M V30 16 C 15.071955 0.124239 0.849502 0 VAL=3 M V30 17 C 15.516317 0.556890 2.092794 0 VAL=3 M V30 18 C 14.600672 0.842232 3.098670 0 VAL=3 M V30 19 C 13.247096 0.683986 2.856713 0 VAL=3 M V30 20 C 8.376486 -0.162221 1.113792 0 VAL=3 M V30 21 C 7.044905 0.165049 1.333418 0 VAL=3 M V30 22 K 9.656960 1.795945 3.245025 0 VAL=3 M V30 23 H 5.231333 2.943419 4.419730 0 M V30 24 H 5.269004 1.293978 3.792419 0 M V30 25 H 5.766918 3.679345 1.949374 0 M V30 26 H 4.109602 3.236890 2.381859 0 M V30 27 H 4.537636 0.896861 1.539099 0 M V30 28 H 4.653370 3.114641 -0.228695 0 M V30 29 H 6.886363 3.028383 -0.470802 0 M V30 30 H 9.234492 2.440653 -0.894735 0 M V30 31 H 11.174165 0.841038 -0.592400 0 M V30 32 H 10.775574 -0.090445 2.321992 0 M V30 33 H 13.377785 -0.374717 -0.367118 0 M V30 34 H 15.790577 -0.099182 0.068437 0 M V30 35 H 16.577354 0.672822 2.281717 0 M V30 36 H 14.940824 1.185020 4.068668 0 M V30 37 H 12.515255 0.906084 3.648169 0 M V30 38 H 8.773613 -1.095018 1.514615 0 M V30 39 H 6.422035 -0.502616 1.926564 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 2 22 M V30 6 1 3 22 M V30 7 1 4 5 M V30 8 1 4 23 M V30 9 1 4 24 M V30 10 1 5 6 M V30 11 1 5 25 M V30 12 1 5 26 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 6 27 M V30 16 1 7 28 M V30 17 1 8 9 M V30 18 1 8 21 M V30 19 1 9 10 M V30 20 1 9 29 M V30 21 1 10 11 M V30 22 1 10 30 M V30 23 1 11 12 M V30 24 1 11 20 M V30 25 1 12 13 M V30 26 1 12 31 M V30 27 1 13 14 M V30 28 1 13 32 M V30 29 1 14 15 M V30 30 1 14 19 M V30 31 1 15 16 M V30 32 1 15 33 M V30 33 1 16 17 M V30 34 1 16 34 M V30 35 1 17 18 M V30 36 1 17 35 M V30 37 1 18 19 M V30 38 1 18 36 M V30 39 1 19 37 M V30 40 1 20 21 M V30 41 1 20 38 M V30 42 1 21 39 M V30 END BOND M V30 END CTAB M END [\V3000]

556fd63824128c1fd744c708662b1fe8b9a5e7d7907efa687b8ea92556c9844c

[H]OC([H])(C1C([H])C([H])C(C([H])C([H])C2C([H])C([H])C([H])C([H])C2[H])C([H])C1[H])C([H])([H])C([H])([H])C12O[K]1O2

[XYZ] 39 K1 H17 C18 O3 O 5.548 0.731 4.144 C 4.722 0.909 3.222 O 3.592 1.426 3.346 C 5.158 0.498 1.787 C 4.946 1.630 0.773 C 5.956 2.800 0.818 O 5.551 3.768 1.791 C 7.381 2.337 1.070 C 8.153 1.868 0.008 C 9.461 1.465 0.207 C 10.045 1.520 1.480 C 11.421 1.121 1.742 C 12.283 0.634 0.832 C 13.661 0.234 1.081 C 14.265 0.310 2.343 C 15.581 -0.084 2.522 C 16.323 -0.562 1.449 C 15.740 -0.643 0.191 C 14.425 -0.250 0.009 C 9.260 1.990 2.543 C 7.950 2.387 2.341 K 5.085 3.067 4.304 H 4.528 -0.346 1.488 H 6.199 0.158 1.792 H 3.941 2.053 0.911 H 4.990 1.210 -0.237 H 5.919 3.287 -0.173 H 5.864 4.640 1.498 H 7.728 1.826 -0.989 H 10.034 1.112 -0.644 H 11.738 1.244 2.775 H 11.961 0.510 -0.199 H 13.705 0.680 3.196 H 16.032 -0.018 3.506 H 17.353 -0.871 1.593 H 16.313 -1.015 -0.650 H 13.976 -0.317 -0.977 H 9.686 2.049 3.541 H 7.360 2.756 3.193[\XYZ]

[V2000] ChemNLP 3D 39 42 0 0 0 0 0 0 0 0999 V2000 5.5481 0.7314 4.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7219 0.9092 3.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5921 1.4262 3.3462 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1577 0.4980 1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9462 1.6300 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9564 2.7998 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5505 3.7684 1.7908 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3807 2.3372 1.0705 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1533 1.8683 0.0081 C 0 0 0 0 0 3 0 0 0 0 0 0 9.4611 1.4648 0.2074 C 0 0 0 0 0 3 0 0 0 0 0 0 10.0451 1.5204 1.4805 C 0 0 0 0 0 3 0 0 0 0 0 0 11.4208 1.1210 1.7423 C 0 0 0 0 0 3 0 0 0 0 0 0 12.2833 0.6341 0.8321 C 0 0 0 0 0 3 0 0 0 0 0 0 13.6612 0.2345 1.0807 C 0 0 0 0 0 3 0 0 0 0 0 0 14.2647 0.3101 2.3431 C 0 0 0 0 0 3 0 0 0 0 0 0 15.5805 -0.0844 2.5222 C 0 0 0 0 0 3 0 0 0 0 0 0 16.3234 -0.5620 1.4494 C 0 0 0 0 0 3 0 0 0 0 0 0 15.7398 -0.6429 0.1910 C 0 0 0 0 0 3 0 0 0 0 0 0 14.4245 -0.2498 0.0085 C 0 0 0 0 0 3 0 0 0 0 0 0 9.2601 1.9896 2.5431 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9502 2.3872 2.3412 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0847 3.0671 4.3037 K 0 0 0 0 0 3 0 0 0 0 0 0 4.5278 -0.3458 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1989 0.1582 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9411 2.0525 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9898 1.2104 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9193 3.2869 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8638 4.6395 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7277 1.8258 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0337 1.1118 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7382 1.2436 2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9607 0.5104 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7053 0.6796 3.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0317 -0.0182 3.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3530 -0.8705 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3132 -1.0152 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9757 -0.3170 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6859 2.0492 3.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3595 2.7555 3.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 2 3 1 0 2 4 1 0 2 22 1 0 3 22 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 25 1 0 5 26 1 0 6 7 1 0 6 8 1 0 6 27 1 0 7 28 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 29 1 0 10 11 1 0 10 30 1 0 11 12 1 0 11 20 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 32 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 33 1 0 16 17 1 0 16 34 1 0 17 18 1 0 17 35 1 0 18 19 1 0 18 36 1 0 19 37 1 0 20 21 1 0 20 38 1 0 21 39 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 39 42 0 0 0 M V30 BEGIN ATOM M V30 1 O 5.548066 0.731355 4.143818 0 M V30 2 C 4.721881 0.909210 3.222482 0 M V30 3 O 3.592145 1.426178 3.346203 0 M V30 4 C 5.157687 0.498016 1.786717 0 M V30 5 C 4.946190 1.630010 0.772530 0 M V30 6 C 5.956370 2.799836 0.817564 0 M V30 7 O 5.550506 3.768386 1.790843 0 M V30 8 C 7.380697 2.337233 1.070489 0 VAL=3 M V30 9 C 8.153258 1.868270 0.008142 0 VAL=3 M V30 10 C 9.461105 1.464839 0.207398 0 VAL=3 M V30 11 C 10.045103 1.520441 1.480472 0 VAL=3 M V30 12 C 11.420841 1.120997 1.742262 0 VAL=3 M V30 13 C 12.283321 0.634099 0.832127 0 VAL=3 M V30 14 C 13.661249 0.234464 1.080668 0 VAL=3 M V30 15 C 14.264666 0.310066 2.343051 0 VAL=3 M V30 16 C 15.580546 -0.084350 2.522205 0 VAL=3 M V30 17 C 16.323399 -0.562047 1.449389 0 VAL=3 M V30 18 C 15.739804 -0.642891 0.191022 0 VAL=3 M V30 19 C 14.424532 -0.249819 0.008514 0 VAL=3 M V30 20 C 9.260150 1.989647 2.543083 0 VAL=3 M V30 21 C 7.950236 2.387204 2.341225 0 VAL=3 M V30 22 K 5.084749 3.067102 4.303701 0 VAL=3 M V30 23 H 4.527823 -0.345789 1.487850 0 M V30 24 H 6.198943 0.158174 1.791848 0 M V30 25 H 3.941106 2.052535 0.911311 0 M V30 26 H 4.989822 1.210394 -0.237364 0 M V30 27 H 5.919289 3.286901 -0.173141 0 M V30 28 H 5.863845 4.639515 1.498083 0 M V30 29 H 7.727739 1.825762 -0.988706 0 M V30 30 H 10.033677 1.111823 -0.644316 0 M V30 31 H 11.738244 1.243607 2.775287 0 M V30 32 H 11.960654 0.510407 -0.199341 0 M V30 33 H 13.705257 0.679620 3.195895 0 M V30 34 H 16.031650 -0.018152 3.506200 0 M V30 35 H 17.352985 -0.870534 1.592878 0 M V30 36 H 16.313238 -1.015194 -0.650422 0 M V30 37 H 13.975724 -0.316983 -0.977076 0 M V30 38 H 9.685861 2.049193 3.540581 0 M V30 39 H 7.359505 2.755549 3.193139 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 2 22 M V30 6 1 3 22 M V30 7 1 4 5 M V30 8 1 4 23 M V30 9 1 4 24 M V30 10 1 5 6 M V30 11 1 5 25 M V30 12 1 5 26 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 6 27 M V30 16 1 7 28 M V30 17 1 8 9 M V30 18 1 8 21 M V30 19 1 9 10 M V30 20 1 9 29 M V30 21 1 10 11 M V30 22 1 10 30 M V30 23 1 11 12 M V30 24 1 11 20 M V30 25 1 12 13 M V30 26 1 12 31 M V30 27 1 13 14 M V30 28 1 13 32 M V30 29 1 14 15 M V30 30 1 14 19 M V30 31 1 15 16 M V30 32 1 15 33 M V30 33 1 16 17 M V30 34 1 16 34 M V30 35 1 17 18 M V30 36 1 17 35 M V30 37 1 18 19 M V30 38 1 18 36 M V30 39 1 19 37 M V30 40 1 20 21 M V30 41 1 20 38 M V30 42 1 21 39 M V30 END BOND M V30 END CTAB M END [\V3000]

d98c531e3add9bff8999a3014f01859b76ff31ec668521c6f02cfa62ecb14ed8

[H]OC([H])(C1C([H])C([H])C(C([H])C([H])C2C([H])C([H])C([H])C([H])C2[H])C([H])C1[H])C([H])([H])C([H])([H])C12O[K]1O2

[XYZ] 39 K1 H17 C18 O3 O 3.132 3.030 3.221 C 3.366 1.814 3.118 O 3.425 0.994 4.061 C 3.776 1.255 1.720 C 5.299 1.019 1.730 C 6.112 2.236 1.260 O 5.980 3.290 2.214 C 7.574 1.858 1.114 C 8.361 1.645 2.244 C 9.698 1.311 2.130 C 10.299 1.192 0.868 C 11.708 0.881 0.673 C 12.615 0.650 1.640 C 14.024 0.348 1.438 C 14.619 0.260 0.171 C 15.965 -0.042 0.042 C 16.750 -0.259 1.168 C 16.176 -0.168 2.431 C 14.831 0.132 2.563 C 9.499 1.403 -0.263 C 8.159 1.730 -0.143 K 5.139 2.581 4.605 H 3.494 1.943 0.915 H 3.269 0.298 1.569 H 5.557 0.175 1.082 H 5.617 0.762 2.760 H 5.717 2.570 0.283 H 6.250 4.125 1.800 H 7.914 1.750 3.241 H 10.276 1.149 3.033 H 12.011 0.849 -0.372 H 12.307 0.680 2.682 H 14.031 0.425 -0.725 H 16.405 -0.109 -0.947 H 17.801 -0.500 1.062 H 16.781 -0.335 3.314 H 14.392 0.199 3.554 H 9.938 1.318 -1.253 H 7.565 1.897 -1.037[\XYZ]

[V2000] ChemNLP 3D 39 42 0 0 0 0 0 0 0 0999 V2000 3.1323 3.0299 3.2207 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3665 1.8143 3.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4254 0.9938 4.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7763 1.2549 1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2987 1.0187 1.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1122 2.2361 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9799 3.2896 2.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5741 1.8582 1.1137 C 0 0 0 0 0 3 0 0 0 0 0 0 8.3607 1.6447 2.2443 C 0 0 0 0 0 3 0 0 0 0 0 0 9.6979 1.3111 2.1303 C 0 0 0 0 0 3 0 0 0 0 0 0 10.2987 1.1916 0.8683 C 0 0 0 0 0 3 0 0 0 0 0 0 11.7079 0.8812 0.6729 C 0 0 0 0 0 3 0 0 0 0 0 0 12.6146 0.6500 1.6400 C 0 0 0 0 0 3 0 0 0 0 0 0 14.0237 0.3478 1.4378 C 0 0 0 0 0 3 0 0 0 0 0 0 14.6191 0.2595 0.1709 C 0 0 0 0 0 3 0 0 0 0 0 0 15.9652 -0.0415 0.0416 C 0 0 0 0 0 3 0 0 0 0 0 0 16.7495 -0.2590 1.1681 C 0 0 0 0 0 3 0 0 0 0 0 0 16.1764 -0.1684 2.4307 C 0 0 0 0 0 3 0 0 0 0 0 0 14.8309 0.1318 2.5633 C 0 0 0 0 0 3 0 0 0 0 0 0 9.4989 1.4032 -0.2635 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1588 1.7296 -0.1428 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1391 2.5813 4.6047 K 0 0 0 0 0 3 0 0 0 0 0 0 3.4940 1.9426 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 0.2981 1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5569 0.1746 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 0.7615 2.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 2.5700 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 4.1249 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9137 1.7499 3.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2755 1.1493 3.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0111 0.8485 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3072 0.6805 2.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0306 0.4248 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4054 -0.1086 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8011 -0.4997 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7812 -0.3349 3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3921 0.1990 3.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9384 1.3182 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5650 1.8975 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 2 3 1 0 2 4 1 0 2 22 1 0 3 22 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 25 1 0 5 26 1 0 6 7 1 0 6 8 1 0 6 27 1 0 7 28 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 29 1 0 10 11 1 0 10 30 1 0 11 12 1 0 11 20 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 32 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 33 1 0 16 17 1 0 16 34 1 0 17 18 1 0 17 35 1 0 18 19 1 0 18 36 1 0 19 37 1 0 20 21 1 0 20 38 1 0 21 39 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 39 42 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.132289 3.029878 3.220685 0 M V30 2 C 3.366461 1.814274 3.117557 0 M V30 3 O 3.425422 0.993780 4.061324 0 M V30 4 C 3.776272 1.254935 1.719712 0 M V30 5 C 5.298672 1.018708 1.730061 0 M V30 6 C 6.112180 2.236061 1.260403 0 M V30 7 O 5.979924 3.289641 2.213788 0 M V30 8 C 7.574074 1.858174 1.113747 0 VAL=3 M V30 9 C 8.360668 1.644695 2.244286 0 VAL=3 M V30 10 C 9.697872 1.311069 2.130346 0 VAL=3 M V30 11 C 10.298654 1.191620 0.868325 0 VAL=3 M V30 12 C 11.707914 0.881193 0.672917 0 VAL=3 M V30 13 C 12.614580 0.650000 1.639953 0 VAL=3 M V30 14 C 14.023732 0.347785 1.437810 0 VAL=3 M V30 15 C 14.619056 0.259520 0.170865 0 VAL=3 M V30 16 C 15.965227 -0.041537 0.041608 0 VAL=3 M V30 17 C 16.749501 -0.259039 1.168095 0 VAL=3 M V30 18 C 16.176421 -0.168359 2.430689 0 VAL=3 M V30 19 C 14.830888 0.131808 2.563290 0 VAL=3 M V30 20 C 9.498879 1.403221 -0.263453 0 VAL=3 M V30 21 C 8.158757 1.729564 -0.142839 0 VAL=3 M V30 22 K 5.139056 2.581258 4.604738 0 VAL=3 M V30 23 H 3.494004 1.942601 0.915380 0 M V30 24 H 3.269482 0.298078 1.569109 0 M V30 25 H 5.556863 0.174579 1.082068 0 M V30 26 H 5.617314 0.761503 2.760336 0 M V30 27 H 5.717090 2.570015 0.282687 0 M V30 28 H 6.250427 4.124858 1.800275 0 M V30 29 H 7.913706 1.749943 3.241412 0 M V30 30 H 10.275515 1.149270 3.033412 0 M V30 31 H 12.011093 0.848522 -0.371741 0 M V30 32 H 12.307214 0.680458 2.682427 0 M V30 33 H 14.030636 0.424833 -0.725385 0 M V30 34 H 16.405381 -0.108609 -0.947477 0 M V30 35 H 17.801148 -0.499712 1.062113 0 M V30 36 H 16.781241 -0.334869 3.314018 0 M V30 37 H 14.392083 0.199012 3.553589 0 M V30 38 H 9.938396 1.318193 -1.252743 0 M V30 39 H 7.565033 1.897467 -1.036854 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 2 22 M V30 6 1 3 22 M V30 7 1 4 5 M V30 8 1 4 23 M V30 9 1 4 24 M V30 10 1 5 6 M V30 11 1 5 25 M V30 12 1 5 26 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 6 27 M V30 16 1 7 28 M V30 17 1 8 9 M V30 18 1 8 21 M V30 19 1 9 10 M V30 20 1 9 29 M V30 21 1 10 11 M V30 22 1 10 30 M V30 23 1 11 12 M V30 24 1 11 20 M V30 25 1 12 13 M V30 26 1 12 31 M V30 27 1 13 14 M V30 28 1 13 32 M V30 29 1 14 15 M V30 30 1 14 19 M V30 31 1 15 16 M V30 32 1 15 33 M V30 33 1 16 17 M V30 34 1 16 34 M V30 35 1 17 18 M V30 36 1 17 35 M V30 37 1 18 19 M V30 38 1 18 36 M V30 39 1 19 37 M V30 40 1 20 21 M V30 41 1 20 38 M V30 42 1 21 39 M V30 END BOND M V30 END CTAB M END [\V3000]

62ddddca99ef3a9a2ef80d553df7ce1f5b3edb1f8189ab2afcd87ae4b3da2fd9

[H]OC([H])(C1C([H])C([H])C(C([H])C([H])C2C([H])C([H])C([H])C([H])C2[H])C([H])C1[H])C([H])([H])C([H])([H])C12O[K]1O2

[XYZ] 39 K1 H17 C18 O3 O 3.002 2.490 3.730 C 3.994 1.732 3.750 O 4.003 0.529 3.417 C 5.373 2.403 4.025 C 5.749 3.118 2.716 C 6.063 2.133 1.569 O 5.489 2.628 0.355 C 7.537 1.811 1.385 C 8.459 1.921 2.423 C 9.794 1.615 2.224 C 10.258 1.189 0.974 C 11.655 0.866 0.716 C 12.588 0.658 1.661 C 13.986 0.322 1.427 C 14.602 0.437 0.175 C 15.935 0.097 0.013 C 16.681 -0.367 1.090 C 16.085 -0.479 2.340 C 14.755 -0.134 2.507 C 9.324 1.075 -0.065 C 7.988 1.368 0.141 K 3.186 1.749 1.432 H 6.121 1.652 4.296 H 5.287 3.137 4.830 H 6.581 3.814 2.864 H 4.868 3.707 2.397 H 5.524 1.177 1.757 H 6.018 3.364 -0.002 H 8.145 2.247 3.409 H 10.483 1.732 3.054 H 11.915 0.766 -0.335 H 12.307 0.703 2.711 H 14.043 0.809 -0.677 H 16.400 0.196 -0.962 H 17.722 -0.637 0.954 H 16.660 -0.838 3.187 H 14.293 -0.222 3.485 H 9.652 0.742 -1.044 H 7.281 1.249 -0.676[\XYZ]

[V2000] ChemNLP 3D 39 42 0 0 0 0 0 0 0 0999 V2000 3.0024 2.4904 3.7298 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9935 1.7324 3.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 0.5289 3.4166 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3726 2.4026 4.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7495 3.1176 2.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0629 2.1325 1.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4895 2.6282 0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 1.8108 1.3847 C 0 0 0 0 0 3 0 0 0 0 0 0 8.4592 1.9212 2.4232 C 0 0 0 0 0 3 0 0 0 0 0 0 9.7944 1.6152 2.2238 C 0 0 0 0 0 3 0 0 0 0 0 0 10.2579 1.1890 0.9737 C 0 0 0 0 0 3 0 0 0 0 0 0 11.6550 0.8658 0.7163 C 0 0 0 0 0 3 0 0 0 0 0 0 12.5881 0.6576 1.6612 C 0 0 0 0 0 3 0 0 0 0 0 0 13.9860 0.3216 1.4273 C 0 0 0 0 0 3 0 0 0 0 0 0 14.6020 0.4368 0.1748 C 0 0 0 0 0 3 0 0 0 0 0 0 15.9351 0.0968 0.0125 C 0 0 0 0 0 3 0 0 0 0 0 0 16.6808 -0.3669 1.0900 C 0 0 0 0 0 3 0 0 0 0 0 0 16.0853 -0.4793 2.3403 C 0 0 0 0 0 3 0 0 0 0 0 0 14.7546 -0.1336 2.5071 C 0 0 0 0 0 3 0 0 0 0 0 0 9.3241 1.0747 -0.0648 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9878 1.3676 0.1409 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1858 1.7485 1.4322 K 0 0 0 0 0 3 0 0 0 0 0 0 6.1210 1.6523 4.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 3.1372 4.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5808 3.8140 2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 3.7067 2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5244 1.1767 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0179 3.3637 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1445 2.2470 3.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4828 1.7319 3.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9148 0.7661 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3070 0.7025 2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0430 0.8090 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3998 0.1957 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7221 -0.6367 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6602 -0.8379 3.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2928 -0.2224 3.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6517 0.7421 -1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2809 1.2488 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 2 3 1 0 2 4 1 0 2 22 1 0 3 22 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 25 1 0 5 26 1 0 6 7 1 0 6 8 1 0 6 27 1 0 7 28 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 29 1 0 10 11 1 0 10 30 1 0 11 12 1 0 11 20 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 32 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 33 1 0 16 17 1 0 16 34 1 0 17 18 1 0 17 35 1 0 18 19 1 0 18 36 1 0 19 37 1 0 20 21 1 0 20 38 1 0 21 39 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 39 42 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.002445 2.490424 3.729827 0 M V30 2 C 3.993532 1.732420 3.750149 0 M V30 3 O 4.003353 0.528879 3.416597 0 M V30 4 C 5.372640 2.402600 4.024778 0 M V30 5 C 5.749480 3.117622 2.716143 0 M V30 6 C 6.062948 2.132512 1.568698 0 M V30 7 O 5.489458 2.628164 0.354655 0 M V30 8 C 7.536596 1.810772 1.384677 0 VAL=3 M V30 9 C 8.459226 1.921177 2.423218 0 VAL=3 M V30 10 C 9.794447 1.615217 2.223818 0 VAL=3 M V30 11 C 10.257927 1.188983 0.973721 0 VAL=3 M V30 12 C 11.655035 0.865797 0.716275 0 VAL=3 M V30 13 C 12.588055 0.657592 1.661241 0 VAL=3 M V30 14 C 13.985981 0.321610 1.427282 0 VAL=3 M V30 15 C 14.601973 0.436810 0.174753 0 VAL=3 M V30 16 C 15.935051 0.096807 0.012549 0 VAL=3 M V30 17 C 16.680807 -0.366898 1.089983 0 VAL=3 M V30 18 C 16.085314 -0.479332 2.340260 0 VAL=3 M V30 19 C 14.754550 -0.133636 2.507072 0 VAL=3 M V30 20 C 9.324132 1.074661 -0.064827 0 VAL=3 M V30 21 C 7.987757 1.367561 0.140870 0 VAL=3 M V30 22 K 3.185791 1.748503 1.432168 0 VAL=3 M V30 23 H 6.121007 1.652339 4.296007 0 M V30 24 H 5.287143 3.137205 4.829592 0 M V30 25 H 6.580803 3.813977 2.864003 0 M V30 26 H 4.868088 3.706744 2.396739 0 M V30 27 H 5.524363 1.176728 1.757113 0 M V30 28 H 6.017857 3.363677 -0.002081 0 M V30 29 H 8.144526 2.246986 3.408526 0 M V30 30 H 10.482789 1.731923 3.053957 0 M V30 31 H 11.914797 0.766126 -0.334890 0 M V30 32 H 12.307014 0.702544 2.711187 0 M V30 33 H 14.042983 0.808977 -0.677187 0 M V30 34 H 16.399819 0.195678 -0.962067 0 M V30 35 H 17.722109 -0.636723 0.954072 0 M V30 36 H 16.660183 -0.837872 3.187341 0 M V30 37 H 14.292834 -0.222419 3.484814 0 M V30 38 H 9.651683 0.742089 -1.044074 0 M V30 39 H 7.280858 1.248766 -0.676345 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 2 22 M V30 6 1 3 22 M V30 7 1 4 5 M V30 8 1 4 23 M V30 9 1 4 24 M V30 10 1 5 6 M V30 11 1 5 25 M V30 12 1 5 26 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 6 27 M V30 16 1 7 28 M V30 17 1 8 9 M V30 18 1 8 21 M V30 19 1 9 10 M V30 20 1 9 29 M V30 21 1 10 11 M V30 22 1 10 30 M V30 23 1 11 12 M V30 24 1 11 20 M V30 25 1 12 13 M V30 26 1 12 31 M V30 27 1 13 14 M V30 28 1 13 32 M V30 29 1 14 15 M V30 30 1 14 19 M V30 31 1 15 16 M V30 32 1 15 33 M V30 33 1 16 17 M V30 34 1 16 34 M V30 35 1 17 18 M V30 36 1 17 35 M V30 37 1 18 19 M V30 38 1 18 36 M V30 39 1 19 37 M V30 40 1 20 21 M V30 41 1 20 38 M V30 42 1 21 39 M V30 END BOND M V30 END CTAB M END [\V3000]

05df6d28ab8f9fd83c8ad1ed9f0740789cec46324ac713cdb531d8a3851f7598

[H]OC([H])(C1C([H])C([H])C(C([H])C([H])C2C([H])C([H])C([H])C([H])C2[H])C([H])C1[H])C([H])([H])C([H])([H])C12O[K]1O2

[XYZ] 39 K1 H17 C18 O3 O 3.761 2.820 3.621 C 3.565 1.729 3.028 O 3.420 0.622 3.582 C 3.702 1.731 1.478 C 5.172 1.373 1.179 C 6.125 2.583 1.113 O 5.937 3.502 2.171 C 7.563 2.083 1.202 C 8.336 1.803 0.084 C 9.661 1.416 0.226 C 10.254 1.301 1.487 C 11.648 0.970 1.705 C 12.547 0.701 0.746 C 13.934 0.332 0.973 C 14.486 0.180 2.254 C 15.806 -0.202 2.417 C 16.609 -0.437 1.302 C 16.080 -0.294 0.028 C 14.756 0.088 -0.131 C 9.448 1.542 2.617 C 8.130 1.919 2.472 K 5.567 1.399 4.447 H 3.438 2.707 1.063 H 3.048 0.965 1.059 H 5.243 0.834 0.229 H 5.528 0.684 1.981 H 5.972 3.100 0.145 H 5.005 3.465 2.536 H 7.914 1.901 -0.907 H 10.242 1.218 -0.666 H 11.945 0.945 2.750 H 12.257 0.739 -0.296 H 13.878 0.352 3.138 H 16.215 -0.321 3.420 H 17.643 -0.731 1.438 H 16.698 -0.482 -0.842 H 14.347 0.192 -1.129 H 9.873 1.453 3.615 H 7.539 2.147 3.375[\XYZ]

[V2000] ChemNLP 3D 39 42 0 0 0 0 0 0 0 0999 V2000 3.7609 2.8197 3.6215 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 1.7289 3.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 0.6223 3.5818 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 1.7310 1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1718 1.3731 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1253 2.5827 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9371 3.5016 2.1713 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5634 2.0829 1.2025 C 0 0 0 0 0 3 0 0 0 0 0 0 8.3357 1.8026 0.0842 C 0 0 0 0 0 3 0 0 0 0 0 0 9.6614 1.4158 0.2264 C 0 0 0 0 0 3 0 0 0 0 0 0 10.2541 1.3011 1.4875 C 0 0 0 0 0 3 0 0 0 0 0 0 11.6477 0.9696 1.7045 C 0 0 0 0 0 3 0 0 0 0 0 0 12.5468 0.7014 0.7457 C 0 0 0 0 0 3 0 0 0 0 0 0 13.9337 0.3323 0.9729 C 0 0 0 0 0 3 0 0 0 0 0 0 14.4856 0.1798 2.2543 C 0 0 0 0 0 3 0 0 0 0 0 0 15.8060 -0.2024 2.4171 C 0 0 0 0 0 3 0 0 0 0 0 0 16.6088 -0.4371 1.3024 C 0 0 0 0 0 3 0 0 0 0 0 0 16.0800 -0.2942 0.0280 C 0 0 0 0 0 3 0 0 0 0 0 0 14.7559 0.0877 -0.1311 C 0 0 0 0 0 3 0 0 0 0 0 0 9.4483 1.5425 2.6171 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1295 1.9185 2.4719 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5671 1.3985 4.4469 K 0 0 0 0 0 3 0 0 0 0 0 0 3.4379 2.7068 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 0.9652 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2430 0.8339 0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5275 0.6841 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9718 3.1001 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0049 3.4647 2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9144 1.9005 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2418 1.2185 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9452 0.9451 2.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2567 0.7388 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8784 0.3521 3.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2148 -0.3209 3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6426 -0.7311 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6981 -0.4822 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3474 0.1915 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8727 1.4533 3.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5391 2.1465 3.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 2 3 1 0 2 4 1 0 2 22 1 0 3 22 1 0 4 5 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 25 1 0 5 26 1 0 6 7 1 0 6 8 1 0 6 27 1 0 7 28 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 29 1 0 10 11 1 0 10 30 1 0 11 12 1 0 11 20 1 0 12 13 1 0 12 31 1 0 13 14 1 0 13 32 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 33 1 0 16 17 1 0 16 34 1 0 17 18 1 0 17 35 1 0 18 19 1 0 18 36 1 0 19 37 1 0 20 21 1 0 20 38 1 0 21 39 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 39 42 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.760888 2.819670 3.621456 0 M V30 2 C 3.565069 1.728936 3.028163 0 M V30 3 O 3.420271 0.622296 3.581845 0 M V30 4 C 3.702013 1.730983 1.478445 0 M V30 5 C 5.171776 1.373053 1.178999 0 M V30 6 C 6.125287 2.582715 1.113276 0 M V30 7 O 5.937077 3.501573 2.171291 0 M V30 8 C 7.563422 2.082874 1.202465 0 VAL=3 M V30 9 C 8.335659 1.802580 0.084205 0 VAL=3 M V30 10 C 9.661435 1.415751 0.226447 0 VAL=3 M V30 11 C 10.254143 1.301085 1.487476 0 VAL=3 M V30 12 C 11.647718 0.969646 1.704531 0 VAL=3 M V30 13 C 12.546812 0.701350 0.745685 0 VAL=3 M V30 14 C 13.933692 0.332309 0.972942 0 VAL=3 M V30 15 C 14.485610 0.179783 2.254283 0 VAL=3 M V30 16 C 15.806045 -0.202404 2.417106 0 VAL=3 M V30 17 C 16.608780 -0.437064 1.302427 0 VAL=3 M V30 18 C 16.079971 -0.294167 0.028009 0 VAL=3 M V30 19 C 14.755891 0.087727 -0.131107 0 VAL=3 M V30 20 C 9.448302 1.542497 2.617102 0 VAL=3 M V30 21 C 8.129513 1.918521 2.471945 0 VAL=3 M V30 22 K 5.567126 1.398532 4.446918 0 VAL=3 M V30 23 H 3.437870 2.706814 1.062793 0 M V30 24 H 3.047964 0.965217 1.058937 0 M V30 25 H 5.242987 0.833889 0.229238 0 M V30 26 H 5.527546 0.684082 1.980584 0 M V30 27 H 5.971816 3.100125 0.145294 0 M V30 28 H 5.004875 3.464717 2.536343 0 M V30 29 H 7.914386 1.900545 -0.906988 0 M V30 30 H 10.241817 1.218467 -0.666414 0 M V30 31 H 11.945182 0.945071 2.750250 0 M V30 32 H 12.256728 0.738835 -0.296065 0 M V30 33 H 13.878392 0.352080 3.138003 0 M V30 34 H 16.214779 -0.320867 3.420439 0 M V30 35 H 17.642618 -0.731076 1.438011 0 M V30 36 H 16.698071 -0.482164 -0.841752 0 M V30 37 H 14.347395 0.191502 -1.128776 0 M V30 38 H 9.872739 1.453263 3.615231 0 M V30 39 H 7.539142 2.146523 3.375212 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 2 22 M V30 6 1 3 22 M V30 7 1 4 5 M V30 8 1 4 23 M V30 9 1 4 24 M V30 10 1 5 6 M V30 11 1 5 25 M V30 12 1 5 26 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 6 27 M V30 16 1 7 28 M V30 17 1 8 9 M V30 18 1 8 21 M V30 19 1 9 10 M V30 20 1 9 29 M V30 21 1 10 11 M V30 22 1 10 30 M V30 23 1 11 12 M V30 24 1 11 20 M V30 25 1 12 13 M V30 26 1 12 31 M V30 27 1 13 14 M V30 28 1 13 32 M V30 29 1 14 15 M V30 30 1 14 19 M V30 31 1 15 16 M V30 32 1 15 33 M V30 33 1 16 17 M V30 34 1 16 34 M V30 35 1 17 18 M V30 36 1 17 35 M V30 37 1 18 19 M V30 38 1 18 36 M V30 39 1 19 37 M V30 40 1 20 21 M V30 41 1 20 38 M V30 42 1 21 39 M V30 END BOND M V30 END CTAB M END [\V3000]

f55c743215cd2387b3e151eca3261e674213b96391ae8ddcfd5d5a1791e1a1ad

[H]C1C([H])C2C([H])C(C([H])(C(O)O[Li])C([H])([H])[H])C([H])C([H])C2C([H])C1OC([H])([H])[H]

[XYZ] 31 Li1 H13 C14 O3 C 1.607 -0.111 0.785 O 2.999 -0.165 0.517 C 3.483 0.076 -0.730 C 2.670 0.487 -1.811 C 3.233 0.711 -3.040 C 4.617 0.526 -3.261 C 5.219 0.743 -4.518 C 6.566 0.545 -4.739 C 7.127 0.710 -6.128 C 8.641 0.874 -6.206 C 6.663 -0.543 -6.972 O 7.489 -1.335 -7.372 O 5.395 -0.592 -7.130 C 7.360 0.124 -3.645 C 6.816 -0.070 -2.404 C 5.433 0.115 -2.170 C 4.839 -0.102 -0.911 Li 3.958 -0.268 -6.395 H 1.494 -0.349 1.846 H 1.054 -0.847 0.189 H 1.201 0.892 0.601 H 1.608 0.639 -1.673 H 2.607 1.036 -3.872 H 4.576 1.130 -5.331 H 6.643 1.581 -6.600 H 9.147 -0.049 -5.924 H 8.988 1.682 -5.563 H 8.926 1.106 -7.234 H 8.424 -0.034 -3.786 H 7.449 -0.384 -1.580 H 5.451 -0.412 -0.071[\XYZ]

[V2000] ChemNLP 3D 31 32 0 0 0 0 0 0 0 0999 V2000 1.6072 -0.1105 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9992 -0.1655 0.5167 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 0.0755 -0.7303 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6705 0.4875 -1.8112 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2334 0.7105 -3.0403 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6174 0.5257 -3.2609 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2186 0.7434 -4.5185 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5659 0.5446 -4.7394 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1273 0.7104 -6.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6413 0.8743 -6.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -0.5425 -6.9718 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4889 -1.3354 -7.3721 O 0 0 0 0 0 1 0 0 0 0 0 0 5.3949 -0.5919 -7.1301 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3596 0.1242 -3.6449 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8165 -0.0704 -2.4036 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4326 0.1151 -2.1699 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8393 -0.1024 -0.9112 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9579 -0.2677 -6.3946 Li 0 0 0 0 0 1 0 0 0 0 0 0 1.4941 -0.3494 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0541 -0.8466 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 0.8922 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6075 0.6392 -1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6075 1.0358 -3.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5762 1.1301 -5.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6432 1.5805 -6.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1472 -0.0488 -5.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9880 1.6815 -5.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9258 1.1055 -7.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4236 -0.0339 -3.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4487 -0.3843 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4506 -0.4119 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 23 1 0 6 7 1 0 6 16 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 11 1 0 9 25 1 0 10 26 1 0 10 27 1 0 10 28 1 0 11 12 1 0 11 13 1 0 13 18 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 17 31 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 31 32 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.607209 -0.110520 0.785207 0 M V30 2 O 2.999245 -0.165456 0.516669 0 M V30 3 C 3.482787 0.075537 -0.730284 0 VAL=3 M V30 4 C 2.670487 0.487498 -1.811250 0 VAL=3 M V30 5 C 3.233434 0.710533 -3.040347 0 VAL=3 M V30 6 C 4.617438 0.525666 -3.260919 0 VAL=3 M V30 7 C 5.218648 0.743380 -4.518475 0 VAL=3 M V30 8 C 6.565883 0.544569 -4.739386 0 VAL=3 M V30 9 C 7.127289 0.710444 -6.128058 0 M V30 10 C 8.641321 0.874276 -6.206003 0 M V30 11 C 6.662549 -0.542535 -6.971753 0 VAL=3 M V30 12 O 7.488919 -1.335436 -7.372078 0 VAL=1 M V30 13 O 5.394899 -0.591928 -7.130082 0 M V30 14 C 7.359616 0.124169 -3.644908 0 VAL=3 M V30 15 C 6.816490 -0.070402 -2.403584 0 VAL=3 M V30 16 C 5.432580 0.115073 -2.169933 0 VAL=3 M V30 17 C 4.839262 -0.102396 -0.911204 0 VAL=3 M V30 18 Li 3.957898 -0.267667 -6.394587 0 VAL=1 M V30 19 H 1.494099 -0.349418 1.846221 0 M V30 20 H 1.054092 -0.846552 0.189222 0 M V30 21 H 1.201335 0.892169 0.601025 0 M V30 22 H 1.607535 0.639205 -1.672561 0 M V30 23 H 2.607474 1.035811 -3.872401 0 M V30 24 H 4.576182 1.130109 -5.331461 0 M V30 25 H 6.643214 1.580507 -6.599514 0 M V30 26 H 9.147177 -0.048764 -5.923842 0 M V30 27 H 8.988023 1.681542 -5.562908 0 M V30 28 H 8.925786 1.105547 -7.233904 0 M V30 29 H 8.423602 -0.033906 -3.785565 0 M V30 30 H 7.448651 -0.384334 -1.580199 0 M V30 31 H 5.450602 -0.411925 -0.071341 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 1 21 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 17 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 23 M V30 12 1 6 7 M V30 13 1 6 16 M V30 14 1 7 8 M V30 15 1 7 24 M V30 16 1 8 9 M V30 17 1 8 14 M V30 18 1 9 10 M V30 19 1 9 11 M V30 20 1 9 25 M V30 21 1 10 26 M V30 22 1 10 27 M V30 23 1 10 28 M V30 24 1 11 12 M V30 25 1 11 13 M V30 26 1 13 18 M V30 27 1 14 15 M V30 28 1 14 29 M V30 29 1 15 16 M V30 30 1 15 30 M V30 31 1 16 17 M V30 32 1 17 31 M V30 END BOND M V30 END CTAB M END [\V3000]

2f469edca06a3cc11a67b84b09faa6b725b292bcaf384fac4186de82ef7069b6

[H]C1C([H])C2C([H])C(C([H])(C(O)O[Li])C([H])([H])[H])C([H])C([H])C2C([H])C1OC([H])([H])[H]

[XYZ] 31 Li1 H13 C14 O3 C 2.824 -0.884 1.148 O 2.438 0.123 0.224 C 3.191 0.344 -0.883 C 2.712 1.352 -1.756 C 3.384 1.647 -2.909 C 4.572 0.957 -3.258 C 5.285 1.232 -4.448 C 6.457 0.574 -4.759 C 7.123 0.789 -6.090 C 8.649 0.904 -6.022 C 6.741 -0.382 -7.076 O 7.291 -0.424 -8.158 O 5.854 -1.188 -6.627 C 6.942 -0.409 -3.859 C 6.265 -0.710 -2.703 C 5.061 -0.041 -2.370 C 4.350 -0.336 -1.184 Li 4.977 -1.821 -5.402 H 2.087 -0.863 1.952 H 3.817 -0.683 1.564 H 2.816 -1.876 0.679 H 1.804 1.879 -1.486 H 3.013 2.422 -3.572 H 4.903 2.003 -5.113 H 6.727 1.704 -6.550 H 9.101 -0.024 -5.666 H 8.947 1.717 -5.360 H 9.036 1.104 -7.021 H 7.887 -0.909 -4.065 H 6.671 -1.438 -2.006 H 4.743 -1.103 -0.528[\XYZ]

[V2000] ChemNLP 3D 31 32 0 0 0 0 0 0 0 0999 V2000 2.8235 -0.8845 1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 0.1228 0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1911 0.3435 -0.8830 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7119 1.3517 -1.7560 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3837 1.6468 -2.9088 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5721 0.9567 -3.2575 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2854 1.2325 -4.4484 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4566 0.5741 -4.7587 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1233 0.7892 -6.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6490 0.9036 -6.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 -0.3820 -7.0755 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2914 -0.4242 -8.1584 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8543 -1.1877 -6.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9424 -0.4094 -3.8589 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2651 -0.7104 -2.7031 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0608 -0.0411 -2.3697 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3499 -0.3360 -1.1837 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9771 -1.8208 -5.4022 Li 0 0 0 0 0 1 0 0 0 0 0 0 2.0870 -0.8633 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 -0.6832 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 -1.8755 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 1.8795 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0131 2.4215 -3.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9027 2.0029 -5.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7273 1.7045 -6.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1014 -0.0237 -5.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9466 1.7166 -5.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0361 1.1036 -7.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8866 -0.9090 -4.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6708 -1.4381 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7434 -1.1033 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 23 1 0 6 7 1 0 6 16 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 11 1 0 9 25 1 0 10 26 1 0 10 27 1 0 10 28 1 0 11 12 1 0 11 13 1 0 13 18 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 17 31 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 31 32 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.823511 -0.884480 1.147759 0 M V30 2 O 2.437847 0.122815 0.223949 0 M V30 3 C 3.191119 0.343502 -0.883003 0 VAL=3 M V30 4 C 2.711863 1.351719 -1.756044 0 VAL=3 M V30 5 C 3.383651 1.646840 -2.908764 0 VAL=3 M V30 6 C 4.572079 0.956714 -3.257539 0 VAL=3 M V30 7 C 5.285387 1.232470 -4.448431 0 VAL=3 M V30 8 C 6.456562 0.574055 -4.758721 0 VAL=3 M V30 9 C 7.123325 0.789170 -6.089806 0 M V30 10 C 8.649004 0.903590 -6.021879 0 M V30 11 C 6.740597 -0.381978 -7.075517 0 VAL=3 M V30 12 O 7.291433 -0.424179 -8.158396 0 VAL=1 M V30 13 O 5.854285 -1.187694 -6.627020 0 M V30 14 C 6.942357 -0.409400 -3.858875 0 VAL=3 M V30 15 C 6.265122 -0.710372 -2.703103 0 VAL=3 M V30 16 C 5.060781 -0.041114 -2.369666 0 VAL=3 M V30 17 C 4.349945 -0.336031 -1.183683 0 VAL=3 M V30 18 Li 4.977086 -1.820824 -5.402236 0 VAL=1 M V30 19 H 2.086993 -0.863329 1.951967 0 M V30 20 H 3.816978 -0.683246 1.563611 0 M V30 21 H 2.816421 -1.875536 0.679246 0 M V30 22 H 1.804042 1.879486 -1.485816 0 M V30 23 H 3.013096 2.421508 -3.572121 0 M V30 24 H 4.902747 2.002930 -5.113480 0 M V30 25 H 6.727279 1.704494 -6.549651 0 M V30 26 H 9.101389 -0.023718 -5.666304 0 M V30 27 H 8.946611 1.716647 -5.359797 0 M V30 28 H 9.036100 1.103582 -7.020868 0 M V30 29 H 7.886597 -0.909009 -4.065241 0 M V30 30 H 6.670831 -1.438087 -2.005661 0 M V30 31 H 4.743409 -1.103269 -0.527645 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 1 21 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 17 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 23 M V30 12 1 6 7 M V30 13 1 6 16 M V30 14 1 7 8 M V30 15 1 7 24 M V30 16 1 8 9 M V30 17 1 8 14 M V30 18 1 9 10 M V30 19 1 9 11 M V30 20 1 9 25 M V30 21 1 10 26 M V30 22 1 10 27 M V30 23 1 10 28 M V30 24 1 11 12 M V30 25 1 11 13 M V30 26 1 13 18 M V30 27 1 14 15 M V30 28 1 14 29 M V30 29 1 15 16 M V30 30 1 15 30 M V30 31 1 16 17 M V30 32 1 17 31 M V30 END BOND M V30 END CTAB M END [\V3000]

b9aa4a4d6d7145de3ef8baf3022aabafaba99ff2a38155ea280eb96ad9c36d5c

[H]C1C([H])C2C([H])C(C([H])(C(O)O[Li])C([H])([H])[H])C([H])C([H])C2C([H])C1OC([H])([H])[H]

[XYZ] 31 Li1 H13 C14 O3 C 1.652 0.234 0.907 O 2.875 -0.306 0.432 C 3.416 0.122 -0.738 C 2.856 1.153 -1.526 C 3.453 1.520 -2.705 C 4.629 0.881 -3.163 C 5.248 1.224 -4.390 C 6.393 0.593 -4.819 C 6.979 0.870 -6.178 C 8.457 1.267 -6.140 C 6.784 -0.391 -7.100 O 7.515 -0.535 -8.061 O 5.831 -1.165 -6.737 C 6.959 -0.425 -4.005 C 6.381 -0.786 -2.815 C 5.197 -0.149 -2.361 C 4.572 -0.509 -1.151 Li 4.921 -1.872 -5.581 H 1.423 -0.302 1.830 H 0.840 0.074 0.189 H 1.742 1.304 1.125 H 1.953 1.659 -1.206 H 3.016 2.313 -3.305 H 4.811 2.022 -4.985 H 6.412 1.679 -6.660 H 9.050 0.519 -5.613 H 8.585 2.228 -5.642 H 8.834 1.343 -7.161 H 7.881 -0.910 -4.319 H 6.842 -1.549 -2.193 H 4.994 -1.299 -0.540[\XYZ]

[V2000] ChemNLP 3D 31 32 0 0 0 0 0 0 0 0999 V2000 1.6520 0.2341 0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 -0.3063 0.4317 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 0.1222 -0.7383 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8562 1.1534 -1.5257 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4526 1.5196 -2.7050 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6285 0.8810 -3.1626 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2479 1.2242 -4.3903 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3933 0.5925 -4.8186 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9786 0.8699 -6.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4568 1.2669 -6.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7841 -0.3909 -7.1002 C 0 0 0 0 0 3 0 0 0 0 0 0 7.5150 -0.5350 -8.0607 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8305 -1.1652 -6.7373 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9587 -0.4253 -4.0046 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3809 -0.7865 -2.8153 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1968 -0.1490 -2.3605 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5719 -0.5088 -1.1512 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9214 -1.8720 -5.5811 Li 0 0 0 0 0 1 0 0 0 0 0 0 1.4225 -0.3017 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 0.0737 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7423 1.3039 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 1.6592 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 2.3127 -3.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8108 2.0224 -4.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4118 1.6791 -6.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0499 0.5189 -5.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5854 2.2281 -5.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8342 1.3433 -7.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8813 -0.9098 -4.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8415 -1.5492 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9938 -1.2986 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 23 1 0 6 7 1 0 6 16 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 11 1 0 9 25 1 0 10 26 1 0 10 27 1 0 10 28 1 0 11 12 1 0 11 13 1 0 13 18 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 17 31 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 31 32 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.652037 0.234078 0.906839 0 M V30 2 O 2.874828 -0.306276 0.431746 0 M V30 3 C 3.415760 0.122205 -0.738339 0 VAL=3 M V30 4 C 2.856152 1.153415 -1.525727 0 VAL=3 M V30 5 C 3.452609 1.519583 -2.704955 0 VAL=3 M V30 6 C 4.628528 0.881005 -3.162633 0 VAL=3 M V30 7 C 5.247922 1.224233 -4.390320 0 VAL=3 M V30 8 C 6.393323 0.592529 -4.818566 0 VAL=3 M V30 9 C 6.978639 0.869913 -6.177717 0 M V30 10 C 8.456765 1.266919 -6.140341 0 M V30 11 C 6.784058 -0.390940 -7.100218 0 VAL=3 M V30 12 O 7.514993 -0.534972 -8.060669 0 VAL=1 M V30 13 O 5.830531 -1.165242 -6.737309 0 M V30 14 C 6.958672 -0.425338 -4.004627 0 VAL=3 M V30 15 C 6.380948 -0.786486 -2.815337 0 VAL=3 M V30 16 C 5.196813 -0.149034 -2.360504 0 VAL=3 M V30 17 C 4.571940 -0.508809 -1.151228 0 VAL=3 M V30 18 Li 4.921437 -1.871978 -5.581068 0 VAL=1 M V30 19 H 1.422520 -0.301704 1.829704 0 M V30 20 H 0.839593 0.073658 0.189275 0 M V30 21 H 1.742265 1.303918 1.125449 0 M V30 22 H 1.953271 1.659196 -1.206117 0 M V30 23 H 3.016237 2.312708 -3.305110 0 M V30 24 H 4.810806 2.022436 -4.985229 0 M V30 25 H 6.411766 1.679109 -6.659819 0 M V30 26 H 9.049882 0.518869 -5.612872 0 M V30 27 H 8.585352 2.228117 -5.642406 0 M V30 28 H 8.834233 1.343314 -7.160586 0 M V30 29 H 7.881345 -0.909846 -4.319294 0 M V30 30 H 6.841518 -1.549202 -2.192842 0 M V30 31 H 4.993804 -1.298607 -0.540474 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 1 21 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 17 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 23 M V30 12 1 6 7 M V30 13 1 6 16 M V30 14 1 7 8 M V30 15 1 7 24 M V30 16 1 8 9 M V30 17 1 8 14 M V30 18 1 9 10 M V30 19 1 9 11 M V30 20 1 9 25 M V30 21 1 10 26 M V30 22 1 10 27 M V30 23 1 10 28 M V30 24 1 11 12 M V30 25 1 11 13 M V30 26 1 13 18 M V30 27 1 14 15 M V30 28 1 14 29 M V30 29 1 15 16 M V30 30 1 15 30 M V30 31 1 16 17 M V30 32 1 17 31 M V30 END BOND M V30 END CTAB M END [\V3000]

632f78e4bdbac390779eb55280bca7760861408e1b5011c241199b012af6ddac

[H]C1C([H])C2C([H])C(C([H])(C(O)O)C([H])([H])[H])C([H])C([H])C2C([H])C1OC([H])([H])[H].[Li]

[XYZ] 31 Li1 H13 C14 O3 C 2.098 0.897 0.849 O 3.258 0.225 0.381 C 3.562 0.206 -0.940 C 2.892 0.996 -1.912 C 3.336 1.002 -3.225 C 4.461 0.227 -3.636 C 4.997 0.317 -4.938 C 6.149 -0.368 -5.300 C 6.778 -0.252 -6.620 C 5.885 0.259 -7.744 C 8.064 0.803 -6.384 O 7.837 1.940 -6.765 O 9.023 0.251 -5.865 C 6.812 -1.134 -4.298 C 6.322 -1.252 -3.031 C 5.121 -0.588 -2.650 C 4.632 -0.603 -1.320 Li 2.891 -1.202 -2.735 H 2.018 0.659 1.911 H 1.200 0.536 0.331 H 2.187 1.982 0.727 H 2.120 1.702 -1.615 H 2.900 1.708 -3.931 H 4.495 0.967 -5.648 H 7.265 -1.191 -6.899 H 5.623 1.306 -7.582 H 4.967 -0.328 -7.822 H 6.421 0.193 -8.691 H 7.754 -1.607 -4.559 H 6.856 -1.828 -2.280 H 5.204 -1.107 -0.543[\XYZ]

[V2000] ChemNLP 3D 31 31 0 0 0 0 0 0 0 0999 V2000 2.0980 0.8971 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2576 0.2254 0.3806 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5621 0.2061 -0.9399 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8915 0.9956 -1.9125 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3360 1.0016 -3.2245 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4606 0.2268 -3.6362 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9973 0.3172 -4.9379 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1486 -0.3679 -5.2998 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7777 -0.2519 -6.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8853 0.2587 -7.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0637 0.8030 -6.3842 C 0 0 0 0 0 3 0 0 0 0 0 0 7.8370 1.9403 -6.7647 O 0 0 0 0 0 1 0 0 0 0 0 0 9.0229 0.2510 -5.8648 O 0 0 0 0 0 1 0 0 0 0 0 0 6.8121 -1.1336 -4.2976 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3217 -1.2515 -3.0305 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1211 -0.5880 -2.6502 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6318 -0.6031 -1.3199 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8907 -1.2019 -2.7350 Li 0 0 0 0 0 15 0 0 0 0 0 0 2.0180 0.6588 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 0.5363 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 1.9823 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1201 1.7016 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9002 1.7075 -3.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 0.9667 -5.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2647 -1.1906 -6.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6227 1.3061 -7.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9674 -0.3277 -7.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4212 0.1931 -8.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7540 -1.6071 -4.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8558 -1.8275 -2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2037 -1.1071 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 23 1 0 6 7 1 0 6 16 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 11 1 0 9 25 1 0 10 26 1 0 10 27 1 0 10 28 1 0 11 12 1 0 11 13 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 17 31 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 31 31 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.098031 0.897062 0.849289 0 M V30 2 O 3.257608 0.225379 0.380623 0 M V30 3 C 3.562148 0.206089 -0.939875 0 VAL=3 M V30 4 C 2.891543 0.995554 -1.912494 0 VAL=3 M V30 5 C 3.335996 1.001606 -3.224526 0 VAL=3 M V30 6 C 4.460558 0.226779 -3.636163 0 VAL=3 M V30 7 C 4.997268 0.317222 -4.937946 0 VAL=3 M V30 8 C 6.148611 -0.367920 -5.299758 0 VAL=3 M V30 9 C 6.777723 -0.251876 -6.619524 0 M V30 10 C 5.885310 0.258655 -7.743773 0 M V30 11 C 8.063723 0.802972 -6.384162 0 VAL=3 M V30 12 O 7.836997 1.940305 -6.764680 0 VAL=1 M V30 13 O 9.022943 0.251023 -5.864761 0 VAL=1 M V30 14 C 6.812111 -1.133604 -4.297575 0 VAL=3 M V30 15 C 6.321719 -1.251516 -3.030538 0 VAL=3 M V30 16 C 5.121146 -0.587970 -2.650213 0 VAL=3 M V30 17 C 4.631813 -0.603099 -1.319916 0 VAL=3 M V30 18 Li 2.890706 -1.201857 -2.734981 0 VAL=-1 M V30 19 H 2.017969 0.658840 1.910900 0 M V30 20 H 1.199630 0.536341 0.330927 0 M V30 21 H 2.187305 1.982347 0.726706 0 M V30 22 H 2.120093 1.701579 -1.615181 0 M V30 23 H 2.900240 1.707517 -3.930685 0 M V30 24 H 4.495298 0.966725 -5.647815 0 M V30 25 H 7.264660 -1.190615 -6.899125 0 M V30 26 H 5.622716 1.306058 -7.582032 0 M V30 27 H 4.967363 -0.327695 -7.821622 0 M V30 28 H 6.421192 0.193100 -8.690784 0 M V30 29 H 7.754018 -1.607095 -4.559485 0 M V30 30 H 6.855822 -1.827540 -2.279848 0 M V30 31 H 5.203695 -1.107142 -0.542576 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 1 21 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 17 M V30 8 1 4 5 M V30 9 1 4 22 M V30 10 1 5 6 M V30 11 1 5 23 M V30 12 1 6 7 M V30 13 1 6 16 M V30 14 1 7 8 M V30 15 1 7 24 M V30 16 1 8 9 M V30 17 1 8 14 M V30 18 1 9 10 M V30 19 1 9 11 M V30 20 1 9 25 M V30 21 1 10 26 M V30 22 1 10 27 M V30 23 1 10 28 M V30 24 1 11 12 M V30 25 1 11 13 M V30 26 1 14 15 M V30 27 1 14 29 M V30 28 1 15 16 M V30 29 1 15 30 M V30 30 1 16 17 M V30 31 1 17 31 M V30 END BOND M V30 END CTAB M END [\V3000]

fa1549a09c8df594adc26acc5734f13c66dfc7e9a8c7dcede84bdc8c5dfd8543

[H]C1C([H])C(C([H])(C(O)O)C([H])([H])[H])C([H])C2C([H])C([H])C(O([K])C([H])([H])[H])C([H])C12

[XYZ] 31 K1 H13 C14 O3 C 1.206 0.961 0.541 O 2.300 0.227 -0.009 C 3.067 0.830 -1.002 C 2.798 2.112 -1.520 C 3.611 2.634 -2.496 C 4.715 1.913 -3.009 C 5.545 2.429 -4.027 C 6.598 1.695 -4.542 C 7.518 2.191 -5.588 C 7.019 3.391 -6.386 C 8.939 2.532 -4.816 O 9.141 3.724 -4.606 O 9.591 1.520 -4.566 C 6.858 0.413 -3.985 C 6.081 -0.112 -2.994 C 4.977 0.615 -2.484 C 4.138 0.102 -1.477 K 3.233 -2.000 0.573 H 0.764 0.319 1.314 H 0.452 1.176 -0.226 H 1.550 1.897 0.999 H 1.954 2.685 -1.161 H 3.400 3.621 -2.893 H 5.322 3.422 -4.403 H 7.781 1.370 -6.264 H 7.013 4.291 -5.769 H 6.012 3.222 -6.773 H 7.686 3.570 -7.230 H 7.712 -0.141 -4.359 H 6.294 -1.097 -2.580 H 4.352 -0.904 -1.068[\XYZ]

[V2000] ChemNLP 3D 31 32 0 0 0 0 0 0 0 0999 V2000 1.2057 0.9607 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 0.2273 -0.0089 O 0 0 0 0 0 3 0 0 0 0 0 0 3.0674 0.8299 -1.0019 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7982 2.1117 -1.5202 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6112 2.6337 -2.4961 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7151 1.9133 -3.0095 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5447 2.4293 -4.0266 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5975 1.6952 -4.5421 C 0 0 0 0 0 3 0 0 0 0 0 0 7.5180 2.1909 -5.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0189 3.3910 -6.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9389 2.5321 -4.8161 C 0 0 0 0 0 3 0 0 0 0 0 0 9.1409 3.7239 -4.6061 O 0 0 0 0 0 1 0 0 0 0 0 0 9.5908 1.5198 -4.5662 O 0 0 0 0 0 1 0 0 0 0 0 0 6.8578 0.4129 -3.9848 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0805 -0.1122 -2.9938 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9773 0.6150 -2.4837 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1383 0.1015 -1.4766 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2331 -1.9999 0.5729 K 0 0 0 0 0 1 0 0 0 0 0 0 0.7645 0.3193 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 1.1756 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 1.8970 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9536 2.6851 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 3.6214 -2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3219 3.4219 -4.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7806 1.3698 -6.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0127 4.2906 -5.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0115 3.2222 -6.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6859 3.5696 -7.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7123 -0.1413 -4.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2939 -1.0974 -2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3516 -0.9040 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 23 1 0 6 7 1 0 6 16 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 11 1 0 9 25 1 0 10 26 1 0 10 27 1 0 10 28 1 0 11 12 1 0 11 13 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 17 31 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 31 32 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.205734 0.960731 0.541332 0 M V30 2 O 2.299851 0.227264 -0.008906 0 VAL=3 M V30 3 C 3.067438 0.829907 -1.001856 0 VAL=3 M V30 4 C 2.798185 2.111692 -1.520230 0 VAL=3 M V30 5 C 3.611151 2.633659 -2.496070 0 VAL=3 M V30 6 C 4.715071 1.913346 -3.009452 0 VAL=3 M V30 7 C 5.544652 2.429324 -4.026615 0 VAL=3 M V30 8 C 6.597531 1.695199 -4.542077 0 VAL=3 M V30 9 C 7.517961 2.190898 -5.587951 0 M V30 10 C 7.018888 3.390958 -6.386084 0 M V30 11 C 8.938872 2.532115 -4.816098 0 VAL=3 M V30 12 O 9.140894 3.723907 -4.606055 0 VAL=1 M V30 13 O 9.590782 1.519814 -4.566249 0 VAL=1 M V30 14 C 6.857788 0.412949 -3.984849 0 VAL=3 M V30 15 C 6.080507 -0.112226 -2.993829 0 VAL=3 M V30 16 C 4.977295 0.615041 -2.483671 0 VAL=3 M V30 17 C 4.138303 0.101539 -1.476563 0 VAL=3 M V30 18 K 3.233109 -1.999950 0.572897 0 VAL=1 M V30 19 H 0.764499 0.319292 1.314366 0 M V30 20 H 0.451982 1.175613 -0.226013 0 M V30 21 H 1.550076 1.897041 0.999063 0 M V30 22 H 1.953575 2.685133 -1.160641 0 M V30 23 H 3.399973 3.621411 -2.892665 0 M V30 24 H 5.321885 3.421899 -4.403290 0 M V30 25 H 7.780591 1.369775 -6.264488 0 M V30 26 H 7.012715 4.290622 -5.768573 0 M V30 27 H 6.011503 3.222201 -6.772592 0 M V30 28 H 7.685866 3.569596 -7.230267 0 M V30 29 H 7.712256 -0.141306 -4.358647 0 M V30 30 H 6.293894 -1.097410 -2.579540 0 M V30 31 H 4.351572 -0.904033 -1.068085 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 1 21 M V30 5 1 2 3 M V30 6 1 2 18 M V30 7 1 3 4 M V30 8 1 3 17 M V30 9 1 4 5 M V30 10 1 4 22 M V30 11 1 5 6 M V30 12 1 5 23 M V30 13 1 6 7 M V30 14 1 6 16 M V30 15 1 7 8 M V30 16 1 7 24 M V30 17 1 8 9 M V30 18 1 8 14 M V30 19 1 9 10 M V30 20 1 9 11 M V30 21 1 9 25 M V30 22 1 10 26 M V30 23 1 10 27 M V30 24 1 10 28 M V30 25 1 11 12 M V30 26 1 11 13 M V30 27 1 14 15 M V30 28 1 14 29 M V30 29 1 15 16 M V30 30 1 15 30 M V30 31 1 16 17 M V30 32 1 17 31 M V30 END BOND M V30 END CTAB M END [\V3000]

125d8dd281306a90b3c7f1ac05678a0d33fd774f787855f22f65145de0f02275

[H]C1C([H])C(C([H])(C(O)O)C([H])([H])[H])C([H])C2C([H])C([H])C(O([K])C([H])([H])[H])C([H])C12

[XYZ] 31 K1 H13 C14 O3 C 0.924 0.655 0.175 O 2.066 0.007 -0.385 C 2.966 0.764 -1.129 C 2.745 2.111 -1.480 C 3.692 2.784 -2.212 C 4.894 2.163 -2.627 C 5.884 2.842 -3.367 C 7.061 2.221 -3.746 C 8.063 2.908 -4.590 C 9.505 2.757 -4.102 C 7.929 2.219 -6.081 O 8.508 1.139 -6.186 O 7.262 2.886 -6.866 C 7.247 0.858 -3.391 C 6.307 0.169 -2.680 C 5.108 0.800 -2.270 C 4.123 0.127 -1.523 K 3.051 -2.236 0.068 H 0.397 -0.106 0.763 H 0.257 1.033 -0.610 H 1.226 1.477 0.838 H 1.834 2.616 -1.185 H 3.521 3.822 -2.480 H 5.709 3.881 -3.630 H 7.806 3.967 -4.698 H 9.857 1.738 -4.271 H 9.593 2.987 -3.038 H 10.153 3.435 -4.658 H 8.152 0.356 -3.714 H 6.461 -0.878 -2.419 H 4.294 -0.932 -1.254[\XYZ]

[V2000] ChemNLP 3D 31 32 0 0 0 0 0 0 0 0999 V2000 0.9244 0.6554 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 0.0066 -0.3850 O 0 0 0 0 0 3 0 0 0 0 0 0 2.9655 0.7645 -1.1286 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7455 2.1114 -1.4800 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6924 2.7844 -2.2122 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8943 2.1634 -2.6272 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8836 2.8421 -3.3675 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0607 2.2209 -3.7458 C 0 0 0 0 0 3 0 0 0 0 0 0 8.0625 2.9075 -4.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5045 2.7569 -4.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9293 2.2194 -6.0807 C 0 0 0 0 0 3 0 0 0 0 0 0 8.5082 1.1394 -6.1862 O 0 0 0 0 0 1 0 0 0 0 0 0 7.2617 2.8856 -6.8664 O 0 0 0 0 0 1 0 0 0 0 0 0 7.2469 0.8580 -3.3913 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3069 0.1693 -2.6798 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1077 0.8003 -2.2700 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1230 0.1266 -1.5226 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0510 -2.2355 0.0683 K 0 0 0 0 0 1 0 0 0 0 0 0 0.3968 -0.1059 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 1.0329 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 1.4766 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8342 2.6159 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5205 3.8216 -2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7088 3.8808 -3.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8063 3.9674 -4.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8570 1.7376 -4.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5926 2.9870 -3.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1530 3.4347 -4.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1524 0.3559 -3.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4609 -0.8779 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2938 -0.9319 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 23 1 0 6 7 1 0 6 16 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 11 1 0 9 25 1 0 10 26 1 0 10 27 1 0 10 28 1 0 11 12 1 0 11 13 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 17 31 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 31 32 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.924376 0.655413 0.174707 0 M V30 2 O 2.065962 0.006628 -0.385014 0 VAL=3 M V30 3 C 2.965548 0.764452 -1.128645 0 VAL=3 M V30 4 C 2.745484 2.111444 -1.479985 0 VAL=3 M V30 5 C 3.692362 2.784353 -2.212171 0 VAL=3 M V30 6 C 4.894330 2.163413 -2.627210 0 VAL=3 M V30 7 C 5.883552 2.842135 -3.367490 0 VAL=3 M V30 8 C 7.060672 2.220917 -3.745836 0 VAL=3 M V30 9 C 8.062503 2.907520 -4.590450 0 M V30 10 C 9.504544 2.756860 -4.101585 0 M V30 11 C 7.929324 2.219354 -6.080660 0 VAL=3 M V30 12 O 8.508215 1.139387 -6.186165 0 VAL=1 M V30 13 O 7.261654 2.885599 -6.866385 0 VAL=1 M V30 14 C 7.246919 0.857966 -3.391310 0 VAL=3 M V30 15 C 6.306868 0.169332 -2.679777 0 VAL=3 M V30 16 C 5.107674 0.800286 -2.270001 0 VAL=3 M V30 17 C 4.123007 0.126607 -1.522612 0 VAL=3 M V30 18 K 3.051018 -2.235500 0.068262 0 VAL=1 M V30 19 H 0.396770 -0.105938 0.763182 0 M V30 20 H 0.256977 1.032922 -0.609660 0 M V30 21 H 1.226230 1.476628 0.838100 0 M V30 22 H 1.834216 2.615864 -1.184538 0 M V30 23 H 3.520509 3.821559 -2.479999 0 M V30 24 H 5.708828 3.880826 -3.630331 0 M V30 25 H 7.806278 3.967400 -4.697676 0 M V30 26 H 9.856967 1.737580 -4.270630 0 M V30 27 H 9.592622 2.986993 -3.037959 0 M V30 28 H 10.152972 3.434681 -4.658182 0 M V30 29 H 8.152366 0.355869 -3.713983 0 M V30 30 H 6.460888 -0.877912 -2.419300 0 M V30 31 H 4.293772 -0.931924 -1.253847 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 1 21 M V30 5 1 2 3 M V30 6 1 2 18 M V30 7 1 3 4 M V30 8 1 3 17 M V30 9 1 4 5 M V30 10 1 4 22 M V30 11 1 5 6 M V30 12 1 5 23 M V30 13 1 6 7 M V30 14 1 6 16 M V30 15 1 7 8 M V30 16 1 7 24 M V30 17 1 8 9 M V30 18 1 8 14 M V30 19 1 9 10 M V30 20 1 9 11 M V30 21 1 9 25 M V30 22 1 10 26 M V30 23 1 10 27 M V30 24 1 10 28 M V30 25 1 11 12 M V30 26 1 11 13 M V30 27 1 14 15 M V30 28 1 14 29 M V30 29 1 15 16 M V30 30 1 15 30 M V30 31 1 16 17 M V30 32 1 17 31 M V30 END BOND M V30 END CTAB M END [\V3000]

625c226e6e7d7f342c989a99a9e302bf7746780fa59766cd447bb15bcdc9567f

[H]C1C([H])C(C([H])(C(O)O)C([H])([H])[H])C([H])C2C([H])C([H])C(O([K])C([H])([H])[H])C([H])C12

[XYZ] 31 K1 H13 C14 O3 C 1.149 1.118 0.409 O 2.275 0.360 -0.032 C 3.084 0.879 -1.038 C 2.881 2.146 -1.622 C 3.730 2.580 -2.609 C 4.815 1.790 -3.060 C 5.694 2.224 -4.070 C 6.748 1.437 -4.504 C 7.717 1.917 -5.510 C 7.101 2.715 -6.661 C 8.757 2.922 -4.718 O 9.898 2.477 -4.639 O 8.236 3.964 -4.329 C 6.943 0.176 -3.882 C 6.107 -0.275 -2.899 C 5.016 0.512 -2.460 C 4.130 0.082 -1.453 K 3.053 -1.848 0.686 H 0.632 0.492 1.149 H 0.465 1.328 -0.422 H 1.464 2.055 0.884 H 2.065 2.781 -1.299 H 3.568 3.553 -3.060 H 5.536 3.206 -4.500 H 8.312 1.084 -5.899 H 6.814 3.712 -6.320 H 6.220 2.213 -7.068 H 7.833 2.830 -7.463 H 7.774 -0.444 -4.203 H 6.272 -1.247 -2.434 H 4.288 -0.913 -0.995[\XYZ]

[V2000] ChemNLP 3D 31 32 0 0 0 0 0 0 0 0999 V2000 1.1486 1.1178 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 0.3598 -0.0316 O 0 0 0 0 0 3 0 0 0 0 0 0 3.0838 0.8793 -1.0380 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8810 2.1461 -1.6218 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7302 2.5796 -2.6091 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8149 1.7901 -3.0597 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6940 2.2239 -4.0700 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7481 1.4375 -4.5044 C 0 0 0 0 0 3 0 0 0 0 0 0 7.7171 1.9171 -5.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1014 2.7149 -6.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7566 2.9218 -4.7179 C 0 0 0 0 0 3 0 0 0 0 0 0 9.8983 2.4771 -4.6394 O 0 0 0 0 0 1 0 0 0 0 0 0 8.2363 3.9640 -4.3292 O 0 0 0 0 0 1 0 0 0 0 0 0 6.9426 0.1761 -3.8823 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1074 -0.2755 -2.8986 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0160 0.5123 -2.4603 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1298 0.0818 -1.4533 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0530 -1.8477 0.6855 K 0 0 0 0 0 1 0 0 0 0 0 0 0.6319 0.4919 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 1.3282 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 2.0551 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0653 2.7815 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5684 3.5534 -3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5360 3.2065 -4.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3124 1.0840 -5.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8135 3.7116 -6.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2204 2.2135 -7.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8327 2.8299 -7.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7743 -0.4442 -4.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2717 -1.2473 -2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 -0.9129 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 23 1 0 6 7 1 0 6 16 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 11 1 0 9 25 1 0 10 26 1 0 10 27 1 0 10 28 1 0 11 12 1 0 11 13 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 17 31 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 31 32 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.148562 1.117819 0.409443 0 M V30 2 O 2.274952 0.359843 -0.031599 0 VAL=3 M V30 3 C 3.083783 0.879283 -1.037980 0 VAL=3 M V30 4 C 2.880992 2.146106 -1.621780 0 VAL=3 M V30 5 C 3.730224 2.579630 -2.609081 0 VAL=3 M V30 6 C 4.814945 1.790106 -3.059651 0 VAL=3 M V30 7 C 5.694024 2.223942 -4.070043 0 VAL=3 M V30 8 C 6.748146 1.437482 -4.504449 0 VAL=3 M V30 9 C 7.717078 1.917108 -5.510462 0 M V30 10 C 7.101446 2.714879 -6.661300 0 M V30 11 C 8.756551 2.921836 -4.717880 0 VAL=3 M V30 12 O 9.898285 2.477050 -4.639359 0 VAL=1 M V30 13 O 8.236333 3.964043 -4.329219 0 VAL=1 M V30 14 C 6.942566 0.176138 -3.882323 0 VAL=3 M V30 15 C 6.107431 -0.275475 -2.898585 0 VAL=3 M V30 16 C 5.015974 0.512324 -2.460270 0 VAL=3 M V30 17 C 4.129752 0.081798 -1.453303 0 VAL=3 M V30 18 K 3.052968 -1.847747 0.685514 0 VAL=1 M V30 19 H 0.631904 0.491865 1.149026 0 M V30 20 H 0.464668 1.328171 -0.422289 0 M V30 21 H 1.463944 2.055077 0.883846 0 M V30 22 H 2.065317 2.781486 -1.299224 0 M V30 23 H 3.568366 3.553417 -3.059638 0 M V30 24 H 5.535961 3.206464 -4.500284 0 M V30 25 H 8.312411 1.084027 -5.898903 0 M V30 26 H 6.813545 3.711577 -6.320409 0 M V30 27 H 6.220412 2.213458 -7.067729 0 M V30 28 H 7.832745 2.829948 -7.462552 0 M V30 29 H 7.774294 -0.444179 -4.202802 0 M V30 30 H 6.271691 -1.247279 -2.433799 0 M V30 31 H 4.288164 -0.912864 -0.994680 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 1 21 M V30 5 1 2 3 M V30 6 1 2 18 M V30 7 1 3 4 M V30 8 1 3 17 M V30 9 1 4 5 M V30 10 1 4 22 M V30 11 1 5 6 M V30 12 1 5 23 M V30 13 1 6 7 M V30 14 1 6 16 M V30 15 1 7 8 M V30 16 1 7 24 M V30 17 1 8 9 M V30 18 1 8 14 M V30 19 1 9 10 M V30 20 1 9 11 M V30 21 1 9 25 M V30 22 1 10 26 M V30 23 1 10 27 M V30 24 1 10 28 M V30 25 1 11 12 M V30 26 1 11 13 M V30 27 1 14 15 M V30 28 1 14 29 M V30 29 1 15 16 M V30 30 1 15 30 M V30 31 1 16 17 M V30 32 1 17 31 M V30 END BOND M V30 END CTAB M END [\V3000]

6d39199597ed54b2f942a4cecd026175d8fa63b10c2e7a17a39bc9d9f0214e43

[H]C1C([H])C(C([H])(C(O)O)C([H])([H])[H])C([H])C2C([H])C([H])C(O([K])C([H])([H])[H])C([H])C12

[XYZ] 31 K1 H13 C14 O3 C 0.863 0.841 0.037 O 2.030 0.135 -0.384 C 2.991 0.813 -1.129 C 2.867 2.166 -1.505 C 3.870 2.766 -2.224 C 5.038 2.062 -2.603 C 6.088 2.666 -3.318 C 7.231 1.965 -3.673 C 8.270 2.635 -4.482 C 9.665 2.019 -4.426 C 7.706 2.638 -6.042 O 8.285 1.853 -6.786 O 6.797 3.444 -6.220 C 7.308 0.593 -3.319 C 6.310 -0.022 -2.615 C 5.150 0.690 -2.229 C 4.110 0.093 -1.489 K 2.757 -2.178 0.014 H 0.273 0.129 0.628 H 0.271 1.176 -0.824 H 1.128 1.698 0.670 H 1.988 2.735 -1.230 H 3.770 3.808 -2.508 H 5.993 3.709 -3.599 H 8.317 3.697 -4.219 H 9.680 1.040 -4.909 H 10.014 1.910 -3.398 H 10.364 2.662 -4.962 H 8.179 0.015 -3.607 H 6.393 -1.075 -2.342 H 4.209 -0.970 -1.201[\XYZ]

[V2000] ChemNLP 3D 31 32 0 0 0 0 0 0 0 0999 V2000 0.8630 0.8410 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 0.1350 -0.3838 O 0 0 0 0 0 3 0 0 0 0 0 0 2.9906 0.8132 -1.1292 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8668 2.1661 -1.5054 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8701 2.7657 -2.2240 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0383 2.0615 -2.6028 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0877 2.6656 -3.3180 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2306 1.9654 -3.6730 C 0 0 0 0 0 3 0 0 0 0 0 0 8.2699 2.6347 -4.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6647 2.0186 -4.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7061 2.6376 -6.0419 C 0 0 0 0 0 3 0 0 0 0 0 0 8.2849 1.8528 -6.7855 O 0 0 0 0 0 1 0 0 0 0 0 0 6.7972 3.4441 -6.2198 O 0 0 0 0 0 1 0 0 0 0 0 0 7.3078 0.5930 -3.3189 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3096 -0.0224 -2.6152 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1503 0.6898 -2.2286 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1100 0.0926 -1.4895 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7568 -2.1780 0.0144 K 0 0 0 0 0 1 0 0 0 0 0 0 0.2731 0.1289 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2714 1.1762 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1276 1.6977 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 2.7355 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 3.8082 -2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9927 3.7093 -3.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3174 3.6973 -4.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6798 1.0399 -4.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0138 1.9097 -3.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3641 2.6620 -4.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1793 0.0149 -3.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3928 -1.0747 -2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2088 -0.9702 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 18 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 23 1 0 6 7 1 0 6 16 1 0 7 8 1 0 7 24 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 11 1 0 9 25 1 0 10 26 1 0 10 27 1 0 10 28 1 0 11 12 1 0 11 13 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 17 31 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 31 32 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.862957 0.840955 0.037125 0 M V30 2 O 2.029572 0.134969 -0.383755 0 VAL=3 M V30 3 C 2.990573 0.813162 -1.129222 0 VAL=3 M V30 4 C 2.866756 2.166119 -1.505441 0 VAL=3 M V30 5 C 3.870114 2.765694 -2.223969 0 VAL=3 M V30 6 C 5.038272 2.061523 -2.602754 0 VAL=3 M V30 7 C 6.087701 2.665629 -3.318018 0 VAL=3 M V30 8 C 7.230628 1.965398 -3.672979 0 VAL=3 M V30 9 C 8.269917 2.634674 -4.481668 0 M V30 10 C 9.664676 2.018578 -4.426493 0 M V30 11 C 7.706146 2.637600 -6.041927 0 VAL=3 M V30 12 O 8.284912 1.852790 -6.785508 0 VAL=1 M V30 13 O 6.797156 3.444064 -6.219821 0 VAL=1 M V30 14 C 7.307846 0.593004 -3.318943 0 VAL=3 M V30 15 C 6.309634 -0.022417 -2.615246 0 VAL=3 M V30 16 C 5.150339 0.689797 -2.228627 0 VAL=3 M V30 17 C 4.109990 0.092581 -1.489484 0 VAL=3 M V30 18 K 2.756826 -2.177955 0.014404 0 VAL=1 M V30 19 H 0.273077 0.128860 0.628344 0 M V30 20 H 0.271415 1.176173 -0.823923 0 M V30 21 H 1.127579 1.697733 0.669858 0 M V30 22 H 1.987920 2.735471 -1.230467 0 M V30 23 H 3.770222 3.808151 -2.508287 0 M V30 24 H 5.992662 3.709306 -3.599189 0 M V30 25 H 8.317362 3.697276 -4.218819 0 M V30 26 H 9.679845 1.039920 -4.908993 0 M V30 27 H 10.013761 1.909695 -3.397555 0 M V30 28 H 10.364084 2.661995 -4.962029 0 M V30 29 H 8.179289 0.014875 -3.606999 0 M V30 30 H 6.392789 -1.074656 -2.342276 0 M V30 31 H 4.208847 -0.970193 -1.200651 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 1 21 M V30 5 1 2 3 M V30 6 1 2 18 M V30 7 1 3 4 M V30 8 1 3 17 M V30 9 1 4 5 M V30 10 1 4 22 M V30 11 1 5 6 M V30 12 1 5 23 M V30 13 1 6 7 M V30 14 1 6 16 M V30 15 1 7 8 M V30 16 1 7 24 M V30 17 1 8 9 M V30 18 1 8 14 M V30 19 1 9 10 M V30 20 1 9 11 M V30 21 1 9 25 M V30 22 1 10 26 M V30 23 1 10 27 M V30 24 1 10 28 M V30 25 1 11 12 M V30 26 1 11 13 M V30 27 1 14 15 M V30 28 1 14 29 M V30 29 1 15 16 M V30 30 1 15 30 M V30 31 1 16 17 M V30 32 1 17 31 M V30 END BOND M V30 END CTAB M END [\V3000]

7af595e615bceebba41eb9d3932f171c0eaf5a8130e8824ebe60982c389ec838

[H]C1C([H])C2C(CN[K]34N5NC(C(O)N2[H])N3N54)C(N(C([H])([H])[H])C([H])([H])[H])C1[H]

[XYZ] 30 K1 H10 C11 N7 O1 C 1.182 0.332 0.316 N 2.620 0.268 0.080 C 2.961 0.913 -1.200 C 3.478 0.756 1.108 C 4.725 0.151 1.209 C 5.674 0.610 2.115 C 5.421 1.731 2.886 C 4.188 2.371 2.784 N 3.952 3.548 3.498 C 3.410 4.745 3.034 O 3.141 5.611 3.845 C 3.265 4.933 1.581 N 2.533 5.928 1.063 N 2.718 5.853 -0.242 N 3.534 4.847 -0.514 N 3.879 4.246 0.613 C 3.167 1.831 1.972 C 1.887 2.428 2.066 N 0.854 2.931 2.189 K 1.325 3.945 -0.071 H 0.781 1.348 0.147 H 0.967 0.002 1.332 H 0.695 -0.352 -0.386 H 2.635 1.981 -1.190 H 2.456 0.390 -2.003 H 4.036 0.868 -1.358 H 4.949 -0.696 0.572 H 6.630 0.103 2.194 H 6.185 2.138 3.539 H 4.279 3.599 4.453[\XYZ]

[V2000] ChemNLP 3D 30 34 0 0 0 0 0 0 0 0999 V2000 1.1824 0.3323 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 0.2678 0.0802 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9614 0.9129 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 0.7559 1.1083 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7255 0.1509 1.2091 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6742 0.6096 2.1145 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4206 1.7310 2.8862 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1876 2.3712 2.7839 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9518 3.5479 3.4976 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 4.7447 3.0335 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1413 5.6105 3.8447 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2650 4.9335 1.5810 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5331 5.9279 1.0628 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 5.8527 -0.2417 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5337 4.8473 -0.5145 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 4.2459 0.6135 N 0 0 0 0 0 2 0 0 0 0 0 0 3.1672 1.8307 1.9716 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8865 2.4280 2.0658 C 0 0 0 0 0 2 0 0 0 0 0 0 0.8541 2.9311 2.1888 N 0 0 0 0 0 2 0 0 0 0 0 0 1.3249 3.9448 -0.0710 K 0 0 0 0 0 4 0 0 0 0 0 0 0.7815 1.3477 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9672 0.0017 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6946 -0.3523 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6354 1.9806 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4565 0.3896 -2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 0.8679 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 -0.6958 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6295 0.1034 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1851 2.1376 3.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2787 3.5989 4.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 3 1 0 2 4 1 0 3 24 1 0 3 25 1 0 3 26 1 0 4 5 1 0 4 17 1 0 5 6 1 0 5 27 1 0 6 7 1 0 6 28 1 0 7 8 1 0 7 29 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 30 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 13 20 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 20 1 0 17 18 1 0 18 19 1 0 19 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 30 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.182353 0.332283 0.316425 0 M V30 2 N 2.619750 0.267752 0.080193 0 M V30 3 C 2.961385 0.912862 -1.199570 0 M V30 4 C 3.477603 0.755949 1.108335 0 VAL=3 M V30 5 C 4.725480 0.150873 1.209083 0 VAL=3 M V30 6 C 5.674170 0.609554 2.114525 0 VAL=3 M V30 7 C 5.420592 1.730981 2.886203 0 VAL=3 M V30 8 C 4.187612 2.371241 2.783922 0 VAL=3 M V30 9 N 3.951793 3.547898 3.497612 0 M V30 10 C 3.410092 4.744700 3.033527 0 VAL=3 M V30 11 O 3.141291 5.610517 3.844683 0 VAL=1 M V30 12 C 3.264966 4.933460 1.580961 0 VAL=3 M V30 13 N 2.533118 5.927862 1.062828 0 M V30 14 N 2.717704 5.852674 -0.241750 0 M V30 15 N 3.533665 4.847339 -0.514475 0 M V30 16 N 3.879362 4.245921 0.613486 0 VAL=2 M V30 17 C 3.167212 1.830681 1.971558 0 VAL=3 M V30 18 C 1.886519 2.428017 2.065809 0 VAL=2 M V30 19 N 0.854101 2.931147 2.188776 0 VAL=2 M V30 20 K 1.324893 3.944803 -0.070968 0 VAL=4 M V30 21 H 0.781467 1.347731 0.146563 0 M V30 22 H 0.967211 0.001736 1.332202 0 M V30 23 H 0.694597 -0.352264 -0.385779 0 M V30 24 H 2.635370 1.980625 -1.190385 0 M V30 25 H 2.456456 0.389559 -2.003292 0 M V30 26 H 4.035797 0.867898 -1.357605 0 M V30 27 H 4.948562 -0.695842 0.571622 0 M V30 28 H 6.629531 0.103358 2.193916 0 M V30 29 H 6.185109 2.137600 3.539218 0 M V30 30 H 4.278723 3.598869 4.453484 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 1 23 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 3 24 M V30 8 1 3 25 M V30 9 1 3 26 M V30 10 1 4 5 M V30 11 1 4 17 M V30 12 1 5 6 M V30 13 1 5 27 M V30 14 1 6 7 M V30 15 1 6 28 M V30 16 1 7 8 M V30 17 1 7 29 M V30 18 1 8 9 M V30 19 1 8 17 M V30 20 1 9 10 M V30 21 1 9 30 M V30 22 1 10 11 M V30 23 1 10 12 M V30 24 1 12 13 M V30 25 1 12 16 M V30 26 1 13 14 M V30 27 1 13 20 M V30 28 1 14 15 M V30 29 1 14 20 M V30 30 1 15 16 M V30 31 1 15 20 M V30 32 1 17 18 M V30 33 1 18 19 M V30 34 1 19 20 M V30 END BOND M V30 END CTAB M END [\V3000]

ad7c287b9538f4fa62b650105fab76a6664f841a93d430219cf0e31113da0d78

[H]C1C([H])C(N([H])C(O)C2NNNN2)C(CN[K])C(N(C([H])([H])[H])C([H])([H])[H])C1[H]

[XYZ] 30 K1 H10 C11 N7 O1 C 1.362 -1.534 0.797 N 1.955 -0.239 0.392 C 2.632 -0.408 -0.932 C 2.894 0.311 1.334 C 3.870 -0.405 1.986 C 4.783 0.254 2.833 C 4.751 1.625 2.994 C 3.788 2.386 2.294 N 3.798 3.751 2.390 C 3.575 4.633 1.294 O 3.082 4.247 0.253 C 3.947 5.962 1.699 N 3.980 7.117 1.013 N 4.493 7.986 1.845 N 4.748 7.392 3.011 N 4.425 6.157 2.951 C 2.813 1.712 1.527 C 1.629 2.395 1.117 N 0.588 2.836 0.933 K 0.802 1.801 -1.403 H 0.523 -1.767 0.132 H 0.986 -1.419 1.828 H 2.085 -2.370 0.765 H 1.876 -0.776 -1.632 H 3.467 -1.077 -0.890 H 2.972 0.603 -1.295 H 3.954 -1.478 1.857 H 5.530 -0.343 3.374 H 5.483 2.111 3.629 H 4.380 4.192 3.108[\XYZ]

[V2000] ChemNLP 3D 30 31 0 0 0 0 0 0 0 0999 V2000 1.3623 -1.5343 0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9546 -0.2389 0.3922 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6321 -0.4083 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8941 0.3110 1.3342 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8703 -0.4055 1.9865 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7830 0.2538 2.8327 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7515 1.6252 2.9944 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7879 2.3858 2.2942 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7980 3.7511 2.3905 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 4.6326 1.2943 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0815 4.2465 0.2533 O 0 0 0 0 0 1 0 0 0 0 0 0 3.9466 5.9622 1.6990 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9796 7.1169 1.0130 N 0 0 0 0 0 2 0 0 0 0 0 0 4.4928 7.9856 1.8452 N 0 0 0 0 0 2 0 0 0 0 0 0 4.7479 7.3923 3.0114 N 0 0 0 0 0 2 0 0 0 0 0 0 4.4247 6.1573 2.9510 N 0 0 0 0 0 2 0 0 0 0 0 0 2.8133 1.7123 1.5274 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6288 2.3946 1.1168 C 0 0 0 0 0 2 0 0 0 0 0 0 0.5880 2.8356 0.9326 N 0 0 0 0 0 2 0 0 0 0 0 0 0.8017 1.8007 -1.4033 K 0 0 0 0 0 1 0 0 0 0 0 0 0.5234 -1.7673 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 -1.4185 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0847 -2.3695 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8761 -0.7763 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4669 -1.0765 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9720 0.6032 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9544 -1.4785 1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5302 -0.3426 3.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4827 2.1111 3.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3797 4.1916 3.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 3 1 0 2 4 1 0 3 24 1 0 3 25 1 0 3 26 1 0 4 5 1 0 4 17 1 0 5 6 1 0 5 27 1 0 6 7 1 0 6 28 1 0 7 8 1 0 7 29 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 30 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 19 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 30 31 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.362348 -1.534283 0.797388 0 M V30 2 N 1.954598 -0.238870 0.392170 0 M V30 3 C 2.632130 -0.408328 -0.931628 0 M V30 4 C 2.894119 0.310987 1.334156 0 VAL=3 M V30 5 C 3.870346 -0.405466 1.986464 0 VAL=3 M V30 6 C 4.782978 0.253815 2.832739 0 VAL=3 M V30 7 C 4.751454 1.625167 2.994411 0 VAL=3 M V30 8 C 3.787932 2.385819 2.294160 0 VAL=3 M V30 9 N 3.797986 3.751099 2.390469 0 M V30 10 C 3.574837 4.632565 1.294303 0 VAL=3 M V30 11 O 3.081529 4.246521 0.253333 0 VAL=1 M V30 12 C 3.946569 5.962209 1.698995 0 VAL=3 M V30 13 N 3.979581 7.116900 1.012998 0 VAL=2 M V30 14 N 4.492828 7.985627 1.845201 0 VAL=2 M V30 15 N 4.747877 7.392296 3.011376 0 VAL=2 M V30 16 N 4.424742 6.157252 2.951050 0 VAL=2 M V30 17 C 2.813337 1.712313 1.527430 0 VAL=3 M V30 18 C 1.628809 2.394618 1.116848 0 VAL=2 M V30 19 N 0.587965 2.835582 0.932638 0 VAL=2 M V30 20 K 0.801700 1.800694 -1.403335 0 VAL=1 M V30 21 H 0.523387 -1.767340 0.131568 0 M V30 22 H 0.985950 -1.418538 1.828288 0 M V30 23 H 2.084725 -2.369527 0.764668 0 M V30 24 H 1.876057 -0.776254 -1.632042 0 M V30 25 H 3.466945 -1.076527 -0.890105 0 M V30 26 H 2.972026 0.603180 -1.294879 0 M V30 27 H 3.954364 -1.478482 1.856799 0 M V30 28 H 5.530212 -0.342600 3.373808 0 M V30 29 H 5.482733 2.111069 3.628574 0 M V30 30 H 4.379679 4.191646 3.107807 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 1 23 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 3 24 M V30 8 1 3 25 M V30 9 1 3 26 M V30 10 1 4 5 M V30 11 1 4 17 M V30 12 1 5 6 M V30 13 1 5 27 M V30 14 1 6 7 M V30 15 1 6 28 M V30 16 1 7 8 M V30 17 1 7 29 M V30 18 1 8 9 M V30 19 1 8 17 M V30 20 1 9 10 M V30 21 1 9 30 M V30 22 1 10 11 M V30 23 1 10 12 M V30 24 1 12 13 M V30 25 1 12 16 M V30 26 1 13 14 M V30 27 1 14 15 M V30 28 1 15 16 M V30 29 1 17 18 M V30 30 1 18 19 M V30 31 1 19 20 M V30 END BOND M V30 END CTAB M END [\V3000]

cb520efba5ec101a3a3d1c2f2f2d04771fa61909db6b94d2f4403675b21f5a22

[H]C1SC2([H])C(C([H])C3NN4C(C3[H])C([H])([H])OC([H])([H])C4([H])[H])C(O)N2C1C(O)O.[Li]

[XYZ] 32 Li1 H10 C13 S1 N3 O4 O 1.445 -0.092 -0.276 C 2.523 -0.157 0.343 O 2.659 0.109 1.551 C 3.654 -0.910 -0.347 C 4.121 -0.981 -1.592 S 5.050 -2.425 -1.960 C 4.762 -3.086 -0.289 C 3.634 -4.066 -0.029 C 3.320 -5.316 -0.418 C 4.154 -6.186 -1.192 C 5.464 -5.999 -1.689 C 5.757 -7.163 -2.361 N 4.674 -7.958 -2.244 N 3.697 -7.400 -1.547 C 4.542 -9.280 -2.820 C 5.961 -9.812 -3.038 O 6.723 -8.869 -3.765 C 6.972 -7.651 -3.090 C 2.907 -2.988 0.641 O 1.838 -2.801 1.190 N 3.953 -2.077 0.420 Li 1.176 -1.038 1.409 H 3.998 -0.238 -2.364 H 5.710 -3.294 0.212 H 2.348 -5.716 -0.140 H 6.104 -5.142 -1.570 H 4.000 -9.204 -3.770 H 3.971 -9.909 -2.133 H 5.935 -10.724 -3.642 H 6.437 -10.036 -2.070 H 7.279 -6.929 -3.856 H 7.805 -7.771 -2.377[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 1.4448 -0.0917 -0.2764 O 0 0 0 0 0 1 0 0 0 0 0 0 2.5232 -0.1574 0.3433 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6591 0.1087 1.5507 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6536 -0.9105 -0.3467 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1207 -0.9807 -1.5917 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0504 -2.4250 -1.9604 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 -3.0856 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6337 -4.0657 -0.0293 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3199 -5.3155 -0.4181 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1543 -6.1860 -1.1923 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4635 -5.9989 -1.6885 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7571 -7.1626 -2.3612 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6743 -7.9583 -2.2437 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6967 -7.4002 -1.5473 N 0 0 0 0 0 2 0 0 0 0 0 0 4.5419 -9.2805 -2.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9612 -9.8123 -3.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7227 -8.8694 -3.7655 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9717 -7.6510 -3.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9075 -2.9881 0.6414 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8380 -2.8013 1.1903 O 0 0 0 0 0 1 0 0 0 0 0 0 3.9527 -2.0769 0.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1758 -1.0377 1.4095 Li 0 0 0 0 0 15 0 0 0 0 0 0 3.9982 -0.2383 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7104 -3.2940 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 -5.7162 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1039 -5.1415 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0002 -9.2040 -3.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 -9.9093 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9347 -10.7239 -3.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4366 -10.0355 -2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2793 -6.9290 -3.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8052 -7.7705 -2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 23 1 0 6 7 1 0 7 8 1 0 7 21 1 0 7 24 1 0 8 9 1 0 8 19 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 14 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 27 1 0 15 28 1 0 16 17 1 0 16 29 1 0 16 30 1 0 17 18 1 0 18 31 1 0 18 32 1 0 19 20 1 0 19 21 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.444796 -0.091700 -0.276443 0 VAL=1 M V30 2 C 2.523226 -0.157443 0.343294 0 VAL=3 M V30 3 O 2.659072 0.108719 1.550719 0 VAL=1 M V30 4 C 3.653632 -0.910471 -0.346737 0 VAL=3 M V30 5 C 4.120699 -0.980718 -1.591725 0 VAL=3 M V30 6 S 5.050371 -2.424954 -1.960445 0 M V30 7 C 4.761964 -3.085632 -0.288743 0 M V30 8 C 3.633710 -4.065679 -0.029332 0 VAL=3 M V30 9 C 3.319870 -5.315532 -0.418112 0 VAL=3 M V30 10 C 4.154271 -6.185971 -1.192252 0 VAL=3 M V30 11 C 5.463548 -5.998910 -1.688542 0 VAL=3 M V30 12 C 5.757148 -7.162644 -2.361187 0 VAL=3 M V30 13 N 4.674266 -7.958292 -2.243672 0 M V30 14 N 3.696702 -7.400197 -1.547349 0 VAL=2 M V30 15 C 4.541941 -9.280500 -2.819903 0 M V30 16 C 5.961169 -9.812312 -3.037549 0 M V30 17 O 6.722666 -8.869419 -3.765480 0 M V30 18 C 6.971652 -7.650983 -3.090079 0 M V30 19 C 2.907498 -2.988137 0.641447 0 VAL=3 M V30 20 O 1.838030 -2.801253 1.190252 0 VAL=1 M V30 21 N 3.952717 -2.076923 0.420009 0 M V30 22 Li 1.175802 -1.037729 1.409486 0 VAL=-1 M V30 23 H 3.998234 -0.238339 -2.364414 0 M V30 24 H 5.710357 -3.293952 0.211747 0 M V30 25 H 2.347507 -5.716196 -0.140181 0 M V30 26 H 6.103888 -5.141523 -1.570347 0 M V30 27 H 4.000229 -9.204007 -3.770061 0 M V30 28 H 3.970596 -9.909254 -2.133089 0 M V30 29 H 5.934685 -10.723883 -3.642147 0 M V30 30 H 6.436604 -10.035529 -2.069918 0 M V30 31 H 7.279258 -6.928997 -3.856407 0 M V30 32 H 7.805190 -7.770540 -2.377039 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 21 M V30 6 1 5 6 M V30 7 1 5 23 M V30 8 1 6 7 M V30 9 1 7 8 M V30 10 1 7 21 M V30 11 1 7 24 M V30 12 1 8 9 M V30 13 1 8 19 M V30 14 1 9 10 M V30 15 1 9 25 M V30 16 1 10 11 M V30 17 1 10 14 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 18 M V30 22 1 13 14 M V30 23 1 13 15 M V30 24 1 15 16 M V30 25 1 15 27 M V30 26 1 15 28 M V30 27 1 16 17 M V30 28 1 16 29 M V30 29 1 16 30 M V30 30 1 17 18 M V30 31 1 18 31 M V30 32 1 18 32 M V30 33 1 19 20 M V30 34 1 19 21 M V30 END BOND M V30 END CTAB M END [\V3000]

e1ee4ac899c2795f567bb8b34a094474e7ce37afdd840f2b02b0cd6a4e7cea1d

[H]C1SC2([H])C(C([H])C3NN4C(C3[H])C([H])([H])OC([H])([H])C4([H])[H])C(O)N2C1C(O)O.[Li]

[XYZ] 32 Li1 H10 C13 S1 N3 O4 O 2.665 0.021 1.737 C 2.637 -0.046 0.485 O 2.008 0.787 -0.222 C 3.380 -1.132 -0.217 C 3.784 -1.137 -1.493 S 4.677 -2.548 -1.987 C 4.542 -3.254 -0.309 C 3.503 -4.318 -0.055 C 3.289 -5.586 -0.441 C 4.163 -6.379 -1.260 C 5.361 -6.031 -1.919 C 5.769 -7.185 -2.549 N 4.851 -8.127 -2.254 N 3.874 -7.672 -1.481 C 4.901 -9.507 -2.688 C 6.371 -9.819 -2.980 O 6.896 -8.859 -3.876 C 6.969 -7.537 -3.375 C 2.702 -3.320 0.672 O 1.639 -3.265 1.222 N 3.709 -2.326 0.483 Li 1.294 1.094 1.405 H 3.623 -0.338 -2.201 H 5.534 -3.418 0.120 H 2.379 -6.081 -0.112 H 5.850 -5.072 -1.941 H 4.292 -9.623 -3.591 H 4.494 -10.141 -1.899 H 6.465 -10.788 -3.478 H 6.950 -9.839 -2.043 H 7.041 -6.880 -4.250 H 7.883 -7.406 -2.770[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 2.6649 0.0211 1.7374 O 0 0 0 0 0 1 0 0 0 0 0 0 2.6370 -0.0461 0.4849 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0083 0.7868 -0.2223 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3802 -1.1325 -0.2170 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7839 -1.1373 -1.4934 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6771 -2.5481 -1.9870 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -3.2545 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 -4.3185 -0.0547 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2894 -5.5863 -0.4409 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1628 -6.3789 -1.2603 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3614 -6.0309 -1.9192 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7690 -7.1852 -2.5489 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8508 -8.1270 -2.2537 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8736 -7.6721 -1.4811 N 0 0 0 0 0 2 0 0 0 0 0 0 4.9015 -9.5066 -2.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3713 -9.8187 -2.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8962 -8.8589 -3.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9691 -7.5368 -3.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7021 -3.3203 0.6720 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6390 -3.2649 1.2223 O 0 0 0 0 0 1 0 0 0 0 0 0 3.7087 -2.3255 0.4827 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2943 1.0943 1.4051 Li 0 0 0 0 0 15 0 0 0 0 0 0 3.6231 -0.3383 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5336 -3.4176 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 -6.0808 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8505 -5.0723 -1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2918 -9.6228 -3.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 -10.1415 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4651 -10.7882 -3.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9499 -9.8394 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0413 -6.8800 -4.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8833 -7.4063 -2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 23 1 0 6 7 1 0 7 8 1 0 7 21 1 0 7 24 1 0 8 9 1 0 8 19 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 14 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 27 1 0 15 28 1 0 16 17 1 0 16 29 1 0 16 30 1 0 17 18 1 0 18 31 1 0 18 32 1 0 19 20 1 0 19 21 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.664884 0.021118 1.737399 0 VAL=1 M V30 2 C 2.637046 -0.046113 0.484866 0 VAL=3 M V30 3 O 2.008336 0.786829 -0.222278 0 VAL=1 M V30 4 C 3.380189 -1.132487 -0.216962 0 VAL=3 M V30 5 C 3.783852 -1.137303 -1.493383 0 VAL=3 M V30 6 S 4.677112 -2.548095 -1.987024 0 M V30 7 C 4.541713 -3.254451 -0.309348 0 M V30 8 C 3.502594 -4.318473 -0.054688 0 VAL=3 M V30 9 C 3.289355 -5.586342 -0.440901 0 VAL=3 M V30 10 C 4.162810 -6.378896 -1.260323 0 VAL=3 M V30 11 C 5.361350 -6.030888 -1.919236 0 VAL=3 M V30 12 C 5.768971 -7.185160 -2.548904 0 VAL=3 M V30 13 N 4.850818 -8.126953 -2.253650 0 M V30 14 N 3.873603 -7.672095 -1.481129 0 VAL=2 M V30 15 C 4.901454 -9.506573 -2.688445 0 M V30 16 C 6.371309 -9.818745 -2.979880 0 M V30 17 O 6.896249 -8.858903 -3.875629 0 M V30 18 C 6.969057 -7.536757 -3.374859 0 M V30 19 C 2.702115 -3.320270 0.671953 0 VAL=3 M V30 20 O 1.638991 -3.264885 1.222271 0 VAL=1 M V30 21 N 3.708678 -2.325504 0.482676 0 M V30 22 Li 1.294267 1.094266 1.405130 0 VAL=-1 M V30 23 H 3.623133 -0.338293 -2.201361 0 M V30 24 H 5.533633 -3.417650 0.120179 0 M V30 25 H 2.378534 -6.080824 -0.111575 0 M V30 26 H 5.850459 -5.072271 -1.940895 0 M V30 27 H 4.291818 -9.622820 -3.591011 0 M V30 28 H 4.494424 -10.141478 -1.898914 0 M V30 29 H 6.465073 -10.788157 -3.477953 0 M V30 30 H 6.949940 -9.839418 -2.042810 0 M V30 31 H 7.041333 -6.879961 -4.250202 0 M V30 32 H 7.883309 -7.406275 -2.770256 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 21 M V30 6 1 5 6 M V30 7 1 5 23 M V30 8 1 6 7 M V30 9 1 7 8 M V30 10 1 7 21 M V30 11 1 7 24 M V30 12 1 8 9 M V30 13 1 8 19 M V30 14 1 9 10 M V30 15 1 9 25 M V30 16 1 10 11 M V30 17 1 10 14 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 18 M V30 22 1 13 14 M V30 23 1 13 15 M V30 24 1 15 16 M V30 25 1 15 27 M V30 26 1 15 28 M V30 27 1 16 17 M V30 28 1 16 29 M V30 29 1 16 30 M V30 30 1 17 18 M V30 31 1 18 31 M V30 32 1 18 32 M V30 33 1 19 20 M V30 34 1 19 21 M V30 END BOND M V30 END CTAB M END [\V3000]

f0153e5e7627dde74498de5b0827fdb1f0bc3550aaf12c9ddcccfbb16adde052

[H]C1SC2([H])C(C([H])C3NN4C(C3[H])C([H])([H])OC([H])([H])C4([H])[H])C(O)N2C1C(O)O.[Li]

[XYZ] 32 Li1 H10 C13 S1 N3 O4 O 2.604 0.010 1.719 C 2.634 -0.043 0.466 O 2.071 0.823 -0.259 C 3.357 -1.148 -0.225 C 3.717 -1.174 -1.515 S 4.600 -2.588 -2.014 C 4.537 -3.257 -0.315 C 3.523 -4.332 -0.011 C 3.319 -5.606 -0.380 C 4.194 -6.392 -1.205 C 5.431 -6.060 -1.800 C 5.816 -7.195 -2.476 N 4.853 -8.114 -2.264 N 3.863 -7.658 -1.508 C 4.841 -9.454 -2.814 C 6.298 -9.817 -3.115 O 6.888 -8.809 -3.912 C 7.030 -7.552 -3.279 C 2.725 -3.330 0.715 O 1.671 -3.279 1.282 N 3.715 -2.326 0.485 Li 1.297 1.156 1.322 H 3.518 -0.391 -2.231 H 5.547 -3.394 0.080 H 2.417 -6.108 -0.038 H 5.964 -5.126 -1.746 H 4.242 -9.457 -3.730 H 4.389 -10.134 -2.089 H 6.347 -10.742 -3.698 H 6.859 -9.953 -2.177 H 7.197 -6.820 -4.077 H 7.916 -7.550 -2.622[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 2.6043 0.0098 1.7190 O 0 0 0 0 0 1 0 0 0 0 0 0 2.6340 -0.0434 0.4665 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0708 0.8227 -0.2585 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3565 -1.1476 -0.2254 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7172 -1.1745 -1.5150 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5996 -2.5884 -2.0135 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5371 -3.2574 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5231 -4.3316 -0.0113 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3194 -5.6062 -0.3804 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1939 -6.3921 -1.2055 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4306 -6.0598 -1.8000 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8159 -7.1950 -2.4760 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8527 -8.1140 -2.2637 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 -7.6584 -1.5076 N 0 0 0 0 0 2 0 0 0 0 0 0 4.8414 -9.4539 -2.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2979 -9.8169 -3.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8882 -8.8095 -3.9124 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0301 -7.5516 -3.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -3.3303 0.7147 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6714 -3.2787 1.2822 O 0 0 0 0 0 1 0 0 0 0 0 0 3.7151 -2.3260 0.4853 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 1.1562 1.3223 Li 0 0 0 0 0 15 0 0 0 0 0 0 3.5179 -0.3912 -2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 -3.3938 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 -6.1078 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9637 -5.1263 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 -9.4574 -3.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3891 -10.1343 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3470 -10.7418 -3.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8595 -9.9525 -2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1972 -6.8195 -4.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9164 -7.5505 -2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 23 1 0 6 7 1 0 7 8 1 0 7 21 1 0 7 24 1 0 8 9 1 0 8 19 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 14 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 27 1 0 15 28 1 0 16 17 1 0 16 29 1 0 16 30 1 0 17 18 1 0 18 31 1 0 18 32 1 0 19 20 1 0 19 21 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.604293 0.009796 1.718975 0 VAL=1 M V30 2 C 2.633980 -0.043367 0.466474 0 VAL=3 M V30 3 O 2.070768 0.822710 -0.258520 0 VAL=1 M V30 4 C 3.356505 -1.147578 -0.225382 0 VAL=3 M V30 5 C 3.717188 -1.174475 -1.515029 0 VAL=3 M V30 6 S 4.599589 -2.588387 -2.013541 0 M V30 7 C 4.537120 -3.257430 -0.315247 0 M V30 8 C 3.523102 -4.331629 -0.011273 0 VAL=3 M V30 9 C 3.319423 -5.606184 -0.380439 0 VAL=3 M V30 10 C 4.193940 -6.392069 -1.205472 0 VAL=3 M V30 11 C 5.430568 -6.059815 -1.800009 0 VAL=3 M V30 12 C 5.815928 -7.195000 -2.475985 0 VAL=3 M V30 13 N 4.852657 -8.113994 -2.263728 0 M V30 14 N 3.863112 -7.658392 -1.507641 0 VAL=2 M V30 15 C 4.841379 -9.453945 -2.813590 0 M V30 16 C 6.297882 -9.816942 -3.115152 0 M V30 17 O 6.888231 -8.809496 -3.912383 0 M V30 18 C 7.030100 -7.551622 -3.278818 0 M V30 19 C 2.725024 -3.330332 0.714661 0 VAL=3 M V30 20 O 1.671396 -3.278684 1.282172 0 VAL=1 M V30 21 N 3.715119 -2.326019 0.485313 0 M V30 22 Li 1.297447 1.156174 1.322273 0 VAL=-1 M V30 23 H 3.517874 -0.391175 -2.231251 0 M V30 24 H 5.546785 -3.393797 0.079663 0 M V30 25 H 2.416989 -6.107822 -0.037933 0 M V30 26 H 5.963716 -5.126303 -1.746231 0 M V30 27 H 4.241879 -9.457398 -3.730493 0 M V30 28 H 4.389073 -10.134320 -2.088558 0 M V30 29 H 6.347035 -10.741835 -3.698211 0 M V30 30 H 6.859465 -9.952517 -2.177296 0 M V30 31 H 7.197233 -6.819533 -4.077246 0 M V30 32 H 7.916398 -7.550477 -2.621800 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 21 M V30 6 1 5 6 M V30 7 1 5 23 M V30 8 1 6 7 M V30 9 1 7 8 M V30 10 1 7 21 M V30 11 1 7 24 M V30 12 1 8 9 M V30 13 1 8 19 M V30 14 1 9 10 M V30 15 1 9 25 M V30 16 1 10 11 M V30 17 1 10 14 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 18 M V30 22 1 13 14 M V30 23 1 13 15 M V30 24 1 15 16 M V30 25 1 15 27 M V30 26 1 15 28 M V30 27 1 16 17 M V30 28 1 16 29 M V30 29 1 16 30 M V30 30 1 17 18 M V30 31 1 18 31 M V30 32 1 18 32 M V30 33 1 19 20 M V30 34 1 19 21 M V30 END BOND M V30 END CTAB M END [\V3000]

07418f3ea96d34b0e573de6835625c20cdf6ddf47d378ff348fb795187ff02af

[H]C1SC2([H])C(C([H])C3NN4C(C3[H])C([H])([H])OC([H])([H])C4([H])[H])C(O)N2C1C(O)O.[Li]

[XYZ] 32 Li1 H10 C13 S1 N3 O4 O 1.964 0.748 -0.320 C 2.590 -0.058 0.421 O 2.636 0.072 1.668 C 3.322 -1.176 -0.242 C 3.703 -1.224 -1.526 S 4.626 -2.626 -1.981 C 4.541 -3.264 -0.274 C 3.537 -4.346 0.034 C 3.328 -5.611 -0.364 C 4.201 -6.387 -1.199 C 5.470 -6.076 -1.734 C 5.839 -7.195 -2.446 N 4.832 -8.082 -2.316 N 3.835 -7.625 -1.571 C 4.795 -9.394 -2.929 C 6.251 -9.806 -3.161 O 6.921 -8.799 -3.892 C 7.068 -7.561 -3.221 C 2.736 -3.353 0.769 O 1.714 -3.325 1.393 N 3.698 -2.329 0.499 Li 1.378 1.270 1.291 H 3.509 -0.460 -2.264 H 5.545 -3.382 0.142 H 2.420 -6.115 -0.044 H 6.037 -5.169 -1.614 H 4.255 -9.325 -3.880 H 4.269 -10.084 -2.265 H 6.299 -10.715 -3.770 H 6.751 -9.991 -2.198 H 7.274 -6.812 -3.996 H 7.934 -7.597 -2.540[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 1.9642 0.7484 -0.3203 O 0 0 0 0 0 1 0 0 0 0 0 0 2.5898 -0.0583 0.4211 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6356 0.0721 1.6678 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3224 -1.1762 -0.2422 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7025 -1.2238 -1.5260 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6260 -2.6263 -1.9810 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5414 -3.2639 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5367 -4.3456 0.0343 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3284 -5.6109 -0.3636 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2015 -6.3870 -1.1992 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4704 -6.0763 -1.7339 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8387 -7.1950 -2.4463 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8324 -8.0823 -2.3155 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8347 -7.6249 -1.5707 N 0 0 0 0 0 2 0 0 0 0 0 0 4.7947 -9.3936 -2.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2506 -9.8064 -3.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9209 -8.7992 -3.8924 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0677 -7.5612 -3.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 -3.3529 0.7691 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7140 -3.3248 1.3926 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6976 -2.3291 0.4992 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 1.2704 1.2906 Li 0 0 0 0 0 15 0 0 0 0 0 0 3.5095 -0.4601 -2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5448 -3.3823 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4199 -6.1147 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 -5.1690 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2546 -9.3249 -3.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2689 -10.0843 -2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2988 -10.7150 -3.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 -9.9909 -2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2735 -6.8123 -3.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9342 -7.5973 -2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 23 1 0 6 7 1 0 7 8 1 0 7 21 1 0 7 24 1 0 8 9 1 0 8 19 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 14 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 27 1 0 15 28 1 0 16 17 1 0 16 29 1 0 16 30 1 0 17 18 1 0 18 31 1 0 18 32 1 0 19 20 1 0 19 21 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.964169 0.748428 -0.320285 0 VAL=1 M V30 2 C 2.589824 -0.058273 0.421099 0 VAL=3 M V30 3 O 2.635555 0.072081 1.667784 0 VAL=1 M V30 4 C 3.322384 -1.176223 -0.242174 0 VAL=3 M V30 5 C 3.702522 -1.223826 -1.526021 0 VAL=3 M V30 6 S 4.625994 -2.626265 -1.981035 0 M V30 7 C 4.541427 -3.263896 -0.274101 0 M V30 8 C 3.536697 -4.345627 0.034317 0 VAL=3 M V30 9 C 3.328444 -5.610868 -0.363552 0 VAL=3 M V30 10 C 4.201485 -6.387045 -1.199241 0 VAL=3 M V30 11 C 5.470439 -6.076258 -1.733939 0 VAL=3 M V30 12 C 5.838729 -7.194996 -2.446310 0 VAL=3 M V30 13 N 4.832386 -8.082264 -2.315529 0 M V30 14 N 3.834746 -7.624935 -1.570696 0 VAL=2 M V30 15 C 4.794704 -9.393574 -2.928873 0 M V30 16 C 6.250575 -9.806426 -3.161421 0 M V30 17 O 6.920948 -8.799162 -3.892375 0 M V30 18 C 7.067654 -7.561164 -3.221488 0 M V30 19 C 2.736487 -3.352866 0.769051 0 VAL=3 M V30 20 O 1.714005 -3.324822 1.392633 0 VAL=1 M V30 21 N 3.697556 -2.329142 0.499233 0 M V30 22 Li 1.378021 1.270443 1.290583 0 VAL=-1 M V30 23 H 3.509458 -0.460096 -2.263948 0 M V30 24 H 5.544783 -3.382294 0.141888 0 M V30 25 H 2.419906 -6.114715 -0.043994 0 M V30 26 H 6.037345 -5.168967 -1.614345 0 M V30 27 H 4.254649 -9.324859 -3.879987 0 M V30 28 H 4.268913 -10.084332 -2.265336 0 M V30 29 H 6.298810 -10.715003 -3.769619 0 M V30 30 H 6.751150 -9.990851 -2.198336 0 M V30 31 H 7.273537 -6.812278 -3.995597 0 M V30 32 H 7.934226 -7.597254 -2.539827 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 21 M V30 6 1 5 6 M V30 7 1 5 23 M V30 8 1 6 7 M V30 9 1 7 8 M V30 10 1 7 21 M V30 11 1 7 24 M V30 12 1 8 9 M V30 13 1 8 19 M V30 14 1 9 10 M V30 15 1 9 25 M V30 16 1 10 11 M V30 17 1 10 14 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 18 M V30 22 1 13 14 M V30 23 1 13 15 M V30 24 1 15 16 M V30 25 1 15 27 M V30 26 1 15 28 M V30 27 1 16 17 M V30 28 1 16 29 M V30 29 1 16 30 M V30 30 1 17 18 M V30 31 1 18 31 M V30 32 1 18 32 M V30 33 1 19 20 M V30 34 1 19 21 M V30 END BOND M V30 END CTAB M END [\V3000]

73cbb7e8acc8e064cf887268f1f79ef949adfc10ae1b6fe175b424a7809fd988

[H]C1SC2([H])C(C([H])C3NN4C(C3[H])C([H])([H])OC([H])([H])C4([H])[H])C(O)N2C1C(O)O.[Li]

[XYZ] 32 Li1 H10 C13 S1 N3 O4 O 2.544 0.021 1.721 C 2.633 -0.033 0.472 O 2.157 0.866 -0.278 C 3.340 -1.161 -0.196 C 3.748 -1.177 -1.472 S 4.622 -2.600 -1.959 C 4.510 -3.278 -0.267 C 3.498 -4.361 0.004 C 3.326 -5.644 -0.354 C 4.213 -6.419 -1.175 C 5.393 -6.045 -1.854 C 5.797 -7.183 -2.515 N 4.900 -8.143 -2.215 N 3.934 -7.711 -1.414 C 4.932 -9.509 -2.696 C 6.367 -9.790 -3.150 O 6.813 -8.766 -4.017 C 6.963 -7.501 -3.402 C 2.660 -3.364 0.689 O 1.572 -3.318 1.188 N 3.655 -2.355 0.510 Li 1.408 1.325 1.276 H 3.595 -0.379 -2.184 H 5.509 -3.410 0.156 H 2.433 -6.161 -0.013 H 5.874 -5.082 -1.867 H 4.228 -9.614 -3.529 H 4.625 -10.176 -1.886 H 6.410 -10.723 -3.720 H 7.032 -9.875 -2.276 H 7.042 -6.766 -4.211 H 7.896 -7.466 -2.814[\XYZ]

[V2000] ChemNLP 3D 32 34 0 0 0 0 0 0 0 0999 V2000 2.5444 0.0209 1.7214 O 0 0 0 0 0 1 0 0 0 0 0 0 2.6332 -0.0326 0.4719 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1569 0.8656 -0.2778 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3398 -1.1608 -0.1962 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7485 -1.1774 -1.4722 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6217 -2.6001 -1.9590 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5102 -3.2781 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 -4.3614 0.0037 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3259 -5.6436 -0.3540 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2128 -6.4195 -1.1755 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3928 -6.0453 -1.8539 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7970 -7.1826 -2.5154 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8997 -8.1426 -2.2146 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9342 -7.7114 -1.4140 N 0 0 0 0 0 2 0 0 0 0 0 0 4.9321 -9.5089 -2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3675 -9.7902 -3.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8130 -8.7660 -4.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 -7.5005 -3.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 -3.3636 0.6893 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5717 -3.3183 1.1884 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6552 -2.3549 0.5101 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 1.3246 1.2759 Li 0 0 0 0 0 15 0 0 0 0 0 0 3.5954 -0.3794 -2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5094 -3.4097 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4326 -6.1612 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8738 -5.0821 -1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 -9.6136 -3.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 -10.1755 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4096 -10.7230 -3.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0318 -9.8747 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0416 -6.7663 -4.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8962 -7.4661 -2.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 21 1 0 5 6 1 0 5 23 1 0 6 7 1 0 7 8 1 0 7 21 1 0 7 24 1 0 8 9 1 0 8 19 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 14 1 0 11 12 1 0 11 26 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 27 1 0 15 28 1 0 16 17 1 0 16 29 1 0 16 30 1 0 17 18 1 0 18 31 1 0 18 32 1 0 19 20 1 0 19 21 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.544413 0.020941 1.721422 0 VAL=1 M V30 2 C 2.633235 -0.032571 0.471864 0 VAL=3 M V30 3 O 2.156879 0.865582 -0.277777 0 VAL=1 M V30 4 C 3.339829 -1.160793 -0.196220 0 VAL=3 M V30 5 C 3.748452 -1.177412 -1.472191 0 VAL=3 M V30 6 S 4.621656 -2.600123 -1.958956 0 M V30 7 C 4.510227 -3.278119 -0.266843 0 M V30 8 C 3.498055 -4.361393 0.003672 0 VAL=3 M V30 9 C 3.325928 -5.643607 -0.353969 0 VAL=3 M V30 10 C 4.212777 -6.419469 -1.175481 0 VAL=3 M V30 11 C 5.392773 -6.045286 -1.853917 0 VAL=3 M V30 12 C 5.796976 -7.182574 -2.515366 0 VAL=3 M V30 13 N 4.899708 -8.142602 -2.214601 0 M V30 14 N 3.934171 -7.711424 -1.414028 0 VAL=2 M V30 15 C 4.932079 -9.508906 -2.695720 0 M V30 16 C 6.367459 -9.790155 -3.149577 0 M V30 17 O 6.813036 -8.766023 -4.016860 0 M V30 18 C 6.962511 -7.500510 -3.401532 0 M V30 19 C 2.659745 -3.363588 0.689303 0 VAL=3 M V30 20 O 1.571663 -3.318288 1.188432 0 VAL=1 M V30 21 N 3.655166 -2.354938 0.510108 0 M V30 22 Li 1.408012 1.324577 1.275897 0 VAL=-1 M V30 23 H 3.595374 -0.379398 -2.183786 0 M V30 24 H 5.509366 -3.409703 0.156129 0 M V30 25 H 2.432637 -6.161169 -0.012738 0 M V30 26 H 5.873752 -5.082114 -1.867009 0 M V30 27 H 4.228035 -9.613571 -3.528842 0 M V30 28 H 4.624796 -10.175542 -1.885776 0 M V30 29 H 6.409634 -10.722953 -3.719901 0 M V30 30 H 7.031788 -9.874702 -2.275903 0 M V30 31 H 7.041636 -6.766286 -4.211341 0 M V30 32 H 7.896161 -7.466121 -2.813938 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 21 M V30 6 1 5 6 M V30 7 1 5 23 M V30 8 1 6 7 M V30 9 1 7 8 M V30 10 1 7 21 M V30 11 1 7 24 M V30 12 1 8 9 M V30 13 1 8 19 M V30 14 1 9 10 M V30 15 1 9 25 M V30 16 1 10 11 M V30 17 1 10 14 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 12 13 M V30 21 1 12 18 M V30 22 1 13 14 M V30 23 1 13 15 M V30 24 1 15 16 M V30 25 1 15 27 M V30 26 1 15 28 M V30 27 1 16 17 M V30 28 1 16 29 M V30 29 1 16 30 M V30 30 1 17 18 M V30 31 1 18 31 M V30 32 1 18 32 M V30 33 1 19 20 M V30 34 1 19 21 M V30 END BOND M V30 END CTAB M END [\V3000]

6aa8d4a3eb710fed0785dcc4edd13144882b3727b35789318acabfe4173bf77a

[H]C1C([H])C(C(C2C([H])C([H])C(C([H])([H])[H])C([H])C2[H])C([H])C([H])([H])C([H])(C(O)O[Li])N([H])[H])C(F)C([H])C1F

[XYZ] 40 Li1 H16 C18 N1 O2 F2 C 2.355 -0.482 -0.322 C 0.866 -0.368 -0.125 C 0.053 -1.506 -0.115 C -1.332 -1.389 -0.051 C -1.940 -0.134 0.012 C -3.421 0.023 0.052 C -4.181 -0.424 1.062 C -3.672 -1.092 2.300 C -3.341 -0.053 3.419 N -4.407 0.107 4.385 C -2.048 -0.545 4.125 O -0.997 -0.358 3.411 O -2.104 -1.091 5.211 C -4.005 0.707 -1.119 C -3.461 0.513 -2.394 C -4.006 1.113 -3.518 C -5.113 1.931 -3.363 F -5.648 2.509 -4.440 C -5.682 2.175 -2.126 C -5.112 1.554 -1.029 F -5.647 1.814 0.167 C -1.129 1.004 -0.006 C 0.255 0.890 -0.071 Li 0.155 -0.281 2.265 H 2.727 -1.460 -0.015 H 2.888 0.290 0.236 H 2.590 -0.351 -1.382 H 0.497 -2.491 -0.231 H -1.945 -2.284 -0.109 H -5.254 -0.267 1.023 H -2.760 -1.656 2.077 H -4.417 -1.798 2.673 H -3.126 0.916 2.946 H -4.397 -0.677 5.032 H -5.305 0.162 3.923 H -2.601 -0.137 -2.507 H -3.585 0.948 -4.501 H -6.540 2.825 -2.014 H -1.585 1.989 -0.013 H 0.862 1.789 -0.155[\XYZ]

[V2000] ChemNLP 3D 40 41 0 0 0 0 0 0 0 0999 V2000 2.3546 -0.4819 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 -0.3681 -0.1253 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0529 -1.5056 -0.1147 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3321 -1.3894 -0.0506 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9405 -0.1342 0.0123 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4207 0.0231 0.0519 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.1805 -0.4242 1.0621 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6718 -1.0917 2.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 -0.0528 3.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4069 0.1066 4.3846 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 -0.5452 4.1250 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9972 -0.3578 3.4113 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1045 -1.0909 5.2113 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.0050 0.7073 -1.1191 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4615 0.5134 -2.3942 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0065 1.1133 -3.5183 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1126 1.9310 -3.3633 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.6477 2.5089 -4.4403 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6822 2.1747 -2.1255 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.1117 1.5537 -1.0293 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.6468 1.8144 0.1672 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 1.0038 -0.0058 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2553 0.8903 -0.0707 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1546 -0.2814 2.2650 Li 0 0 0 0 0 1 0 0 0 0 0 0 2.7266 -1.4600 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 0.2900 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -0.3506 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4975 -2.4905 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9445 -2.2840 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2536 -0.2670 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7597 -1.6562 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4167 -1.7979 2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 0.9164 2.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3968 -0.6773 5.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3053 0.1618 3.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -0.1369 -2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5854 0.9478 -4.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5398 2.8248 -2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 1.9894 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 1.7892 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 28 1 0 4 5 1 0 4 29 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 14 1 0 7 8 1 0 7 30 1 0 8 9 1 0 8 31 1 0 8 32 1 0 9 10 1 0 9 11 1 0 9 33 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 13 1 0 12 24 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 36 1 0 16 17 1 0 16 37 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 38 1 0 20 21 1 0 22 23 1 0 22 39 1 0 23 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 41 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.354552 -0.481865 -0.322266 0 M V30 2 C 0.865866 -0.368143 -0.125340 0 VAL=3 M V30 3 C 0.052862 -1.505555 -0.114710 0 VAL=3 M V30 4 C -1.332126 -1.389446 -0.050638 0 VAL=3 M V30 5 C -1.940484 -0.134176 0.012286 0 VAL=3 M V30 6 C -3.420725 0.023083 0.051937 0 VAL=3 M V30 7 C -4.180510 -0.424207 1.062054 0 VAL=3 M V30 8 C -3.671805 -1.091704 2.299945 0 M V30 9 C -3.340625 -0.052798 3.419428 0 M V30 10 N -4.406878 0.106571 4.384569 0 M V30 11 C -2.047951 -0.545234 4.125017 0 VAL=3 M V30 12 O -0.997177 -0.357827 3.411341 0 M V30 13 O -2.104463 -1.090919 5.211293 0 VAL=1 M V30 14 C -4.005041 0.707273 -1.119116 0 VAL=3 M V30 15 C -3.461468 0.513437 -2.394210 0 VAL=3 M V30 16 C -4.006480 1.113269 -3.518266 0 VAL=3 M V30 17 C -5.112612 1.931014 -3.363317 0 VAL=3 M V30 18 F -5.647676 2.508916 -4.440334 0 M V30 19 C -5.682152 2.174740 -2.125508 0 VAL=3 M V30 20 C -5.111708 1.553685 -1.029301 0 VAL=3 M V30 21 F -5.646826 1.814374 0.167233 0 M V30 22 C -1.128733 1.003815 -0.005789 0 VAL=3 M V30 23 C 0.255347 0.890334 -0.070660 0 VAL=3 M V30 24 Li 0.154648 -0.281388 2.264994 0 VAL=1 M V30 25 H 2.726643 -1.460043 -0.014890 0 M V30 26 H 2.888312 0.289950 0.235604 0 M V30 27 H 2.589617 -0.350618 -1.381586 0 M V30 28 H 0.497467 -2.490501 -0.230638 0 M V30 29 H -1.944509 -2.284022 -0.108989 0 M V30 30 H -5.253638 -0.266964 1.023051 0 M V30 31 H -2.759673 -1.656240 2.076563 0 M V30 32 H -4.416743 -1.797854 2.672777 0 M V30 33 H -3.125995 0.916434 2.946376 0 M V30 34 H -4.396793 -0.677292 5.032081 0 M V30 35 H -5.305329 0.161821 3.922552 0 M V30 36 H -2.601012 -0.136940 -2.506932 0 M V30 37 H -3.585443 0.947794 -4.500975 0 M V30 38 H -6.539763 2.824842 -2.014070 0 M V30 39 H -1.585026 1.989440 -0.012722 0 M V30 40 H 0.862047 1.789242 -0.155344 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 23 M V30 7 1 3 4 M V30 8 1 3 28 M V30 9 1 4 5 M V30 10 1 4 29 M V30 11 1 5 6 M V30 12 1 5 22 M V30 13 1 6 7 M V30 14 1 6 14 M V30 15 1 7 8 M V30 16 1 7 30 M V30 17 1 8 9 M V30 18 1 8 31 M V30 19 1 8 32 M V30 20 1 9 10 M V30 21 1 9 11 M V30 22 1 9 33 M V30 23 1 10 34 M V30 24 1 10 35 M V30 25 1 11 12 M V30 26 1 11 13 M V30 27 1 12 24 M V30 28 1 14 15 M V30 29 1 14 20 M V30 30 1 15 16 M V30 31 1 15 36 M V30 32 1 16 17 M V30 33 1 16 37 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 19 20 M V30 37 1 19 38 M V30 38 1 20 21 M V30 39 1 22 23 M V30 40 1 22 39 M V30 41 1 23 40 M V30 END BOND M V30 END CTAB M END [\V3000]

cbd860fc869714ef07967f38df60b088f12b035d4b49daec4ccc1c60d7d40a06

[H]C1C([H])C(C(C2C([H])C([H])C(C([H])([H])[H])C([H])C2[H])C([H])C([H])([H])C([H])(C(O)O[Li])N([H])[H])C(F)C([H])C1F

[XYZ] 40 Li1 H16 C18 N1 O2 F2 C 2.577 -0.400 -0.572 C 1.137 -0.059 -0.313 C 0.208 -1.051 -0.006 C -1.122 -0.723 0.223 C -1.556 0.599 0.171 C -2.975 0.945 0.473 C -3.398 1.113 1.732 C -2.540 1.037 2.957 C -3.109 0.077 4.031 N -4.408 0.485 4.533 C -3.210 -1.330 3.393 O -4.298 -1.799 3.099 O -2.073 -1.874 3.165 C -3.880 1.133 -0.679 C -4.875 2.117 -0.661 C -5.731 2.307 -1.735 C -5.586 1.501 -2.851 F -6.403 1.679 -3.891 C -4.616 0.517 -2.929 C -3.784 0.358 -1.836 F -2.864 -0.609 -1.908 C -0.630 1.589 -0.154 C 0.695 1.261 -0.397 Li -1.122 -2.254 1.884 H 2.782 -1.445 -0.339 H 3.235 0.226 0.033 H 2.823 -0.226 -1.621 H 0.511 -2.103 0.012 H -1.853 -1.526 0.401 H -4.444 1.343 1.922 H -2.458 2.040 3.387 H -1.523 0.709 2.700 H -2.388 0.039 4.861 H -5.131 0.047 3.969 H -4.517 1.491 4.525 H -4.969 2.761 0.206 H -6.493 3.077 -1.713 H -4.510 -0.109 -3.806 H -0.948 2.625 -0.209 H 1.400 2.045 -0.651[\XYZ]

[V2000] ChemNLP 3D 40 41 0 0 0 0 0 0 0 0999 V2000 2.5770 -0.3997 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 -0.0594 -0.3128 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2081 -1.0513 -0.0065 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1217 -0.7228 0.2227 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5561 0.5988 0.1710 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9746 0.9448 0.4733 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3983 1.1130 1.7316 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5397 1.0370 2.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1086 0.0767 4.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4082 0.4850 4.5334 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2103 -1.3300 3.3933 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2977 -1.7988 3.0991 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.0732 -1.8741 3.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8800 1.1325 -0.6788 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.8748 2.1168 -0.6609 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.7306 2.3070 -1.7347 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.5862 1.5012 -2.8509 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.4033 1.6789 -3.8905 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6162 0.5171 -2.9293 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7843 0.3581 -1.8361 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8638 -0.6086 -1.9079 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6301 1.5885 -0.1541 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6955 1.2606 -0.3965 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1217 -2.2541 1.8841 Li 0 0 0 0 0 1 0 0 0 0 0 0 2.7818 -1.4451 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 0.2256 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 -0.2261 -1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 -2.1028 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8526 -1.5259 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4439 1.3429 1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4577 2.0405 3.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5229 0.7091 2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3883 0.0395 4.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1313 0.0468 3.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5174 1.4915 4.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9689 2.7614 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4927 3.0769 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5098 -0.1091 -3.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9476 2.6245 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4004 2.0451 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 28 1 0 4 5 1 0 4 29 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 14 1 0 7 8 1 0 7 30 1 0 8 9 1 0 8 31 1 0 8 32 1 0 9 10 1 0 9 11 1 0 9 33 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 13 1 0 13 24 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 36 1 0 16 17 1 0 16 37 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 38 1 0 20 21 1 0 22 23 1 0 22 39 1 0 23 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 41 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.576996 -0.399746 -0.571945 0 M V30 2 C 1.136794 -0.059388 -0.312771 0 VAL=3 M V30 3 C 0.208077 -1.051342 -0.006499 0 VAL=3 M V30 4 C -1.121738 -0.722815 0.222662 0 VAL=3 M V30 5 C -1.556091 0.598843 0.170975 0 VAL=3 M V30 6 C -2.974578 0.944794 0.473267 0 VAL=3 M V30 7 C -3.398297 1.112983 1.731614 0 VAL=3 M V30 8 C -2.539707 1.037029 2.956637 0 M V30 9 C -3.108592 0.076694 4.031461 0 M V30 10 N -4.408217 0.485034 4.533369 0 M V30 11 C -3.210301 -1.330010 3.393255 0 VAL=3 M V30 12 O -4.297691 -1.798829 3.099144 0 VAL=1 M V30 13 O -2.073205 -1.874117 3.165042 0 M V30 14 C -3.880044 1.132538 -0.678756 0 VAL=3 M V30 15 C -4.874777 2.116823 -0.660901 0 VAL=3 M V30 16 C -5.730621 2.307006 -1.734685 0 VAL=3 M V30 17 C -5.586214 1.501154 -2.850905 0 VAL=3 M V30 18 F -6.403346 1.678939 -3.890545 0 M V30 19 C -4.616224 0.517102 -2.929310 0 VAL=3 M V30 20 C -3.784297 0.358132 -1.836068 0 VAL=3 M V30 21 F -2.863775 -0.608626 -1.907897 0 M V30 22 C -0.630093 1.588541 -0.154063 0 VAL=3 M V30 23 C 0.695493 1.260639 -0.396504 0 VAL=3 M V30 24 Li -1.121715 -2.254128 1.884067 0 VAL=1 M V30 25 H 2.781781 -1.445086 -0.338996 0 M V30 26 H 3.234914 0.225638 0.033012 0 M V30 27 H 2.823034 -0.226116 -1.621248 0 M V30 28 H 0.510746 -2.102832 0.012016 0 M V30 29 H -1.852600 -1.525938 0.401172 0 M V30 30 H -4.443927 1.342902 1.922161 0 M V30 31 H -2.457749 2.040495 3.386832 0 M V30 32 H -1.522895 0.709145 2.700065 0 M V30 33 H -2.388269 0.039496 4.861157 0 M V30 34 H -5.131307 0.046768 3.968985 0 M V30 35 H -4.517416 1.491488 4.525263 0 M V30 36 H -4.968855 2.761449 0.205860 0 M V30 37 H -6.492697 3.076921 -1.713350 0 M V30 38 H -4.509837 -0.109100 -3.805598 0 M V30 39 H -0.947607 2.624538 -0.208923 0 M V30 40 H 1.400396 2.045082 -0.651311 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 23 M V30 7 1 3 4 M V30 8 1 3 28 M V30 9 1 4 5 M V30 10 1 4 29 M V30 11 1 5 6 M V30 12 1 5 22 M V30 13 1 6 7 M V30 14 1 6 14 M V30 15 1 7 8 M V30 16 1 7 30 M V30 17 1 8 9 M V30 18 1 8 31 M V30 19 1 8 32 M V30 20 1 9 10 M V30 21 1 9 11 M V30 22 1 9 33 M V30 23 1 10 34 M V30 24 1 10 35 M V30 25 1 11 12 M V30 26 1 11 13 M V30 27 1 13 24 M V30 28 1 14 15 M V30 29 1 14 20 M V30 30 1 15 16 M V30 31 1 15 36 M V30 32 1 16 17 M V30 33 1 16 37 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 19 20 M V30 37 1 19 38 M V30 38 1 20 21 M V30 39 1 22 23 M V30 40 1 22 39 M V30 41 1 23 40 M V30 END BOND M V30 END CTAB M END [\V3000]

e3f8bca56e1f89a11364701582a6a757c9974ef009ad1d2a3d91c3b269fdf61d

[H]C1C([H])C(C(C2C([H])C([H])C(C([H])([H])[H])C([H])C2[H])C([H])C([H])([H])C([H])(C(O)O[Li])N([H])[H])C(F)C([H])C1F

[XYZ] 40 Li1 H16 C18 N1 O2 F2 C 2.655 -0.440 -0.855 C 1.231 -0.133 -0.487 C 0.353 -1.138 -0.092 C -0.971 -0.838 0.212 C -1.446 0.471 0.140 C -2.871 0.801 0.432 C -3.337 0.989 1.671 C -2.540 0.938 2.937 C -3.174 -0.002 3.996 N -4.477 0.435 4.464 C -3.297 -1.401 3.341 O -4.391 -1.855 3.054 O -2.164 -1.945 3.088 C -3.732 0.932 -0.762 C -3.519 0.137 -1.893 C -4.317 0.239 -3.022 C -5.343 1.169 -3.024 F -6.118 1.282 -4.105 C -5.590 1.996 -1.943 C -4.776 1.857 -0.834 F -5.000 2.683 0.193 C -0.564 1.474 -0.263 C 0.753 1.175 -0.571 Li -0.928 -2.209 2.052 H 2.947 -1.437 -0.526 H 3.332 0.288 -0.406 H 2.779 -0.389 -1.939 H 0.685 -2.179 -0.063 H -1.661 -1.656 0.464 H -4.391 1.204 1.815 H -2.477 1.950 3.350 H -1.512 0.599 2.741 H -2.479 -0.062 4.846 H -5.201 -0.008 3.903 H -4.579 1.442 4.430 H -2.709 -0.586 -1.884 H -4.148 -0.391 -3.886 H -6.391 2.724 -1.957 H -0.914 2.498 -0.335 H 1.422 1.970 -0.881[\XYZ]

[V2000] ChemNLP 3D 40 41 0 0 0 0 0 0 0 0999 V2000 2.6552 -0.4396 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 -0.1327 -0.4874 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3530 -1.1383 -0.0916 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9715 -0.8377 0.2115 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4455 0.4713 0.1402 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8707 0.8006 0.4321 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3372 0.9885 1.6712 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5404 0.9384 2.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1743 -0.0017 3.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 0.4345 4.4641 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2974 -1.4007 3.3408 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3910 -1.8553 3.0544 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1636 -1.9448 3.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 0.9319 -0.7617 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.5187 0.1367 -1.8928 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3168 0.2394 -3.0217 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3430 1.1686 -3.0240 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.1176 1.2823 -4.1047 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5900 1.9962 -1.9426 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7756 1.8569 -0.8340 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0000 2.6827 0.1927 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5639 1.4739 -0.2634 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7532 1.1747 -0.5711 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9284 -2.2087 2.0522 Li 0 0 0 0 0 1 0 0 0 0 0 0 2.9470 -1.4371 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 0.2881 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7789 -0.3894 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 -2.1787 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 -1.6562 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3906 1.2042 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4767 1.9497 3.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 0.5994 2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4792 -0.0616 4.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2010 -0.0081 3.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5789 1.4415 4.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7092 -0.5858 -1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1482 -0.3909 -3.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3908 2.7245 -1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 2.4980 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 1.9703 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 28 1 0 4 5 1 0 4 29 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 14 1 0 7 8 1 0 7 30 1 0 8 9 1 0 8 31 1 0 8 32 1 0 9 10 1 0 9 11 1 0 9 33 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 13 1 0 13 24 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 36 1 0 16 17 1 0 16 37 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 38 1 0 20 21 1 0 22 23 1 0 22 39 1 0 23 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 41 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.655188 -0.439603 -0.854807 0 M V30 2 C 1.231459 -0.132727 -0.487403 0 VAL=3 M V30 3 C 0.353008 -1.138306 -0.091582 0 VAL=3 M V30 4 C -0.971483 -0.837669 0.211543 0 VAL=3 M V30 5 C -1.445545 0.471267 0.140168 0 VAL=3 M V30 6 C -2.870723 0.800567 0.432059 0 VAL=3 M V30 7 C -3.337241 0.988515 1.671245 0 VAL=3 M V30 8 C -2.540377 0.938441 2.937059 0 M V30 9 C -3.174256 -0.001731 3.996016 0 M V30 10 N -4.477297 0.434515 4.464085 0 M V30 11 C -3.297440 -1.400740 3.340844 0 VAL=3 M V30 12 O -4.391030 -1.855290 3.054445 0 VAL=1 M V30 13 O -2.163614 -1.944761 3.087932 0 M V30 14 C -3.732082 0.931873 -0.761660 0 VAL=3 M V30 15 C -3.518657 0.136690 -1.892794 0 VAL=3 M V30 16 C -4.316805 0.239433 -3.021684 0 VAL=3 M V30 17 C -5.342954 1.168643 -3.023966 0 VAL=3 M V30 18 F -6.117594 1.282336 -4.104673 0 M V30 19 C -5.590042 1.996202 -1.942618 0 VAL=3 M V30 20 C -4.775598 1.856904 -0.834032 0 VAL=3 M V30 21 F -4.999976 2.682748 0.192741 0 M V30 22 C -0.563879 1.473940 -0.263365 0 VAL=3 M V30 23 C 0.753204 1.174702 -0.571114 0 VAL=3 M V30 24 Li -0.928429 -2.208700 2.052205 0 VAL=1 M V30 25 H 2.947024 -1.437122 -0.525749 0 M V30 26 H 3.332004 0.288093 -0.406100 0 M V30 27 H 2.778941 -0.389405 -1.938632 0 M V30 28 H 0.685275 -2.178712 -0.062996 0 M V30 29 H -1.661184 -1.656244 0.463906 0 M V30 30 H -4.390556 1.204226 1.814717 0 M V30 31 H -2.476703 1.949674 3.350055 0 M V30 32 H -1.512254 0.599370 2.740882 0 M V30 33 H -2.479181 -0.061642 4.845518 0 M V30 34 H -5.200989 -0.008098 3.903063 0 M V30 35 H -4.578882 1.441504 4.429565 0 M V30 36 H -2.709230 -0.585845 -1.884229 0 M V30 37 H -4.148178 -0.390950 -3.885861 0 M V30 38 H -6.390805 2.724453 -1.957460 0 M V30 39 H -0.914113 2.497957 -0.335468 0 M V30 40 H 1.422107 1.970319 -0.881253 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 23 M V30 7 1 3 4 M V30 8 1 3 28 M V30 9 1 4 5 M V30 10 1 4 29 M V30 11 1 5 6 M V30 12 1 5 22 M V30 13 1 6 7 M V30 14 1 6 14 M V30 15 1 7 8 M V30 16 1 7 30 M V30 17 1 8 9 M V30 18 1 8 31 M V30 19 1 8 32 M V30 20 1 9 10 M V30 21 1 9 11 M V30 22 1 9 33 M V30 23 1 10 34 M V30 24 1 10 35 M V30 25 1 11 12 M V30 26 1 11 13 M V30 27 1 13 24 M V30 28 1 14 15 M V30 29 1 14 20 M V30 30 1 15 16 M V30 31 1 15 36 M V30 32 1 16 17 M V30 33 1 16 37 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 19 20 M V30 37 1 19 38 M V30 38 1 20 21 M V30 39 1 22 23 M V30 40 1 22 39 M V30 41 1 23 40 M V30 END BOND M V30 END CTAB M END [\V3000]

b2f30a5aef6eb9bb8f561988e3459a858e0e6ef9ef192430987e4996f9297049

[H]C1C([H])C(C(C2C([H])C([H])C(C([H])([H])[H])C([H])C2[H])C([H])C([H])([H])C([H])(C(O)O[Li])N([H])[H])C(F)C([H])C1F

[XYZ] 40 Li1 H16 C18 N1 O2 F2 C 2.175 -0.312 0.130 C 0.674 -0.218 0.098 C -0.109 -1.350 -0.128 C -1.493 -1.260 -0.168 C -2.125 -0.028 -0.001 C -3.607 0.084 0.062 C -4.336 -0.406 1.077 C -3.857 -1.103 2.324 C -2.560 -0.560 2.919 N -2.573 0.900 3.127 C -2.135 -1.168 4.311 O -2.939 -1.806 4.966 O -0.932 -0.871 4.586 C -4.254 0.823 -1.041 C -5.393 1.607 -0.827 C -5.997 2.317 -1.854 C -5.443 2.248 -3.121 F -6.006 2.934 -4.116 C -4.315 1.493 -3.393 C -3.746 0.796 -2.342 F -2.669 0.056 -2.615 C -1.342 1.117 0.153 C 0.042 1.020 0.225 Li -0.621 0.305 3.357 H 2.502 -1.292 0.479 H 2.601 0.453 0.781 H 2.574 -0.160 -0.875 H 0.366 -2.315 -0.275 H -2.085 -2.152 -0.339 H -5.417 -0.307 1.026 H -3.707 -2.170 2.116 H -4.647 -1.045 3.080 H -1.707 -0.776 2.244 H -3.215 1.115 3.886 H -2.977 1.331 2.301 H -5.807 1.678 0.172 H -6.880 2.919 -1.674 H -3.889 1.448 -4.386 H -1.818 2.090 0.216 H 0.636 1.923 0.338[\XYZ]

[V2000] ChemNLP 3D 40 41 0 0 0 0 0 0 0 0999 V2000 2.1746 -0.3119 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6737 -0.2181 0.0981 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1090 -1.3501 -0.1282 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4926 -1.2600 -0.1685 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1250 -0.0277 -0.0015 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6073 0.0836 0.0625 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3358 -0.4065 1.0768 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8569 -1.1034 2.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5596 -0.5599 2.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5731 0.9003 3.1268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 -1.1683 4.3114 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9386 -1.8063 4.9659 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.9325 -0.8706 4.5864 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2539 0.8232 -1.0414 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3934 1.6073 -0.8270 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9965 2.3170 -1.8537 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.4429 2.2477 -3.1207 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.0061 2.9344 -4.1156 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3153 1.4926 -3.3926 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7460 0.7963 -2.3423 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6695 0.0559 -2.6147 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3417 1.1168 0.1527 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0415 1.0199 0.2255 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6212 0.3052 3.3571 Li 0 0 0 0 0 1 0 0 0 0 0 0 2.5018 -1.2916 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 0.4535 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5743 -0.1604 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 -2.3149 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0851 -2.1524 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4170 -0.3070 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7066 -2.1700 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 -1.0452 3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 -0.7764 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 1.1148 3.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9765 1.3311 2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8070 1.6782 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8795 2.9188 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 1.4482 -4.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8176 2.0901 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 1.9228 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 28 1 0 4 5 1 0 4 29 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 14 1 0 7 8 1 0 7 30 1 0 8 9 1 0 8 31 1 0 8 32 1 0 9 10 1 0 9 11 1 0 9 33 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 13 1 0 13 24 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 36 1 0 16 17 1 0 16 37 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 38 1 0 20 21 1 0 22 23 1 0 22 39 1 0 23 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 41 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.174576 -0.311933 0.130360 0 M V30 2 C 0.673657 -0.218139 0.098107 0 VAL=3 M V30 3 C -0.109024 -1.350146 -0.128177 0 VAL=3 M V30 4 C -1.492643 -1.260024 -0.168477 0 VAL=3 M V30 5 C -2.124995 -0.027732 -0.001494 0 VAL=3 M V30 6 C -3.607251 0.083588 0.062498 0 VAL=3 M V30 7 C -4.335795 -0.406459 1.076788 0 VAL=3 M V30 8 C -3.856858 -1.103430 2.324371 0 M V30 9 C -2.559618 -0.559929 2.918964 0 M V30 10 N -2.573081 0.900345 3.126795 0 M V30 11 C -2.134977 -1.168324 4.311375 0 VAL=3 M V30 12 O -2.938634 -1.806290 4.965859 0 VAL=1 M V30 13 O -0.932456 -0.870597 4.586351 0 M V30 14 C -4.253926 0.823248 -1.041399 0 VAL=3 M V30 15 C -5.393417 1.607333 -0.826976 0 VAL=3 M V30 16 C -5.996547 2.316984 -1.853697 0 VAL=3 M V30 17 C -5.442882 2.247659 -3.120708 0 VAL=3 M V30 18 F -6.006145 2.934425 -4.115583 0 M V30 19 C -4.315341 1.492616 -3.392612 0 VAL=3 M V30 20 C -3.745986 0.796310 -2.342250 0 VAL=3 M V30 21 F -2.669454 0.055923 -2.614736 0 M V30 22 C -1.341661 1.116755 0.152725 0 VAL=3 M V30 23 C 0.041541 1.019917 0.225487 0 VAL=3 M V30 24 Li -0.621244 0.305150 3.357071 0 VAL=1 M V30 25 H 2.501767 -1.291608 0.479345 0 M V30 26 H 2.601222 0.453484 0.780535 0 M V30 27 H 2.574272 -0.160431 -0.875100 0 M V30 28 H 0.365738 -2.314876 -0.275478 0 M V30 29 H -2.085081 -2.152418 -0.338923 0 M V30 30 H -5.417024 -0.307045 1.026277 0 M V30 31 H -3.706635 -2.169951 2.116385 0 M V30 32 H -4.647061 -1.045227 3.080368 0 M V30 33 H -1.707208 -0.776382 2.243521 0 M V30 34 H -3.214902 1.114811 3.886124 0 M V30 35 H -2.976521 1.331095 2.300651 0 M V30 36 H -5.807012 1.678232 0.172462 0 M V30 37 H -6.879533 2.918824 -1.673790 0 M V30 38 H -3.888996 1.448179 -4.386182 0 M V30 39 H -1.817643 2.090111 0.215569 0 M V30 40 H 0.635619 1.922787 0.337667 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 23 M V30 7 1 3 4 M V30 8 1 3 28 M V30 9 1 4 5 M V30 10 1 4 29 M V30 11 1 5 6 M V30 12 1 5 22 M V30 13 1 6 7 M V30 14 1 6 14 M V30 15 1 7 8 M V30 16 1 7 30 M V30 17 1 8 9 M V30 18 1 8 31 M V30 19 1 8 32 M V30 20 1 9 10 M V30 21 1 9 11 M V30 22 1 9 33 M V30 23 1 10 34 M V30 24 1 10 35 M V30 25 1 11 12 M V30 26 1 11 13 M V30 27 1 13 24 M V30 28 1 14 15 M V30 29 1 14 20 M V30 30 1 15 16 M V30 31 1 15 36 M V30 32 1 16 17 M V30 33 1 16 37 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 19 20 M V30 37 1 19 38 M V30 38 1 20 21 M V30 39 1 22 23 M V30 40 1 22 39 M V30 41 1 23 40 M V30 END BOND M V30 END CTAB M END [\V3000]

b2a5325dc9763c6e2e2dccb3c2882d071c9dfad6fa5451f80750387463f7736b

[H]C1C([H])C(C(C2C([H])C([H])C(C([H])([H])[H])C([H])C2[H])C([H])C([H])([H])C([H])(C(O)O[Li])N([H])[H])C(F)C([H])C1F

[XYZ] 40 Li1 H16 C18 N1 O2 F2 C 2.171 -0.569 0.142 C 0.705 -0.236 0.214 C -0.261 -1.193 -0.087 C -1.611 -0.877 -0.045 C -2.025 0.406 0.305 C -3.480 0.728 0.342 C -4.248 0.748 1.436 C -3.942 0.443 2.878 C -2.502 0.100 3.248 N -2.225 0.295 4.687 C -2.076 -1.394 2.933 O -2.922 -2.185 2.558 O -0.842 -1.594 3.143 C -4.053 1.027 -0.991 C -3.297 1.703 -1.956 C -3.802 1.986 -3.216 C -5.086 1.572 -3.524 F -5.581 1.837 -4.735 C -5.875 0.885 -2.618 C -5.338 0.631 -1.369 F -6.101 -0.052 -0.511 C -1.060 1.379 0.576 C 0.291 1.056 0.541 Li -0.403 -0.077 3.777 H 2.324 -1.644 0.050 H 2.698 -0.217 1.031 H 2.621 -0.083 -0.727 H 0.040 -2.201 -0.356 H -2.353 -1.633 -0.274 H -5.292 1.027 1.313 H -4.587 -0.396 3.172 H -4.269 1.311 3.465 H -1.786 0.765 2.727 H -2.737 -0.410 5.210 H -2.596 1.193 4.977 H -2.290 2.023 -1.710 H -3.214 2.520 -3.951 H -6.873 0.554 -2.872 H -1.367 2.394 0.807 H 1.028 1.831 0.735[\XYZ]

[V2000] ChemNLP 3D 40 41 0 0 0 0 0 0 0 0999 V2000 2.1707 -0.5687 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 -0.2362 0.2142 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2609 -1.1934 -0.0871 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6106 -0.8767 -0.0449 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0248 0.4055 0.3047 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4798 0.7276 0.3419 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.2476 0.7478 1.4364 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9422 0.4429 2.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 0.1003 3.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2248 0.2945 4.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0762 -1.3935 2.9333 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9222 -2.1853 2.5582 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.8417 -1.5943 3.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0528 1.0271 -0.9915 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2970 1.7026 -1.9562 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8019 1.9857 -3.2156 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.0860 1.5717 -3.5236 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.5813 1.8372 -4.7346 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8749 0.8854 -2.6177 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.3376 0.6311 -1.3686 C 0 0 0 0 0 3 0 0 0 0 0 0 -6.1014 -0.0524 -0.5110 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0604 1.3788 0.5759 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2911 1.0565 0.5414 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4027 -0.0770 3.7771 Li 0 0 0 0 0 1 0 0 0 0 0 0 2.3242 -1.6438 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 -0.2174 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 -0.0831 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 -2.2008 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3528 -1.6333 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2915 1.0269 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5874 -0.3964 3.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2692 1.3106 3.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.7646 2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7368 -0.4098 5.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5964 1.1930 4.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2904 2.0235 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 2.5199 -3.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8732 0.5542 -2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 2.3944 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 1.8315 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 3 1 0 2 23 1 0 3 4 1 0 3 28 1 0 4 5 1 0 4 29 1 0 5 6 1 0 5 22 1 0 6 7 1 0 6 14 1 0 7 8 1 0 7 30 1 0 8 9 1 0 8 31 1 0 8 32 1 0 9 10 1 0 9 11 1 0 9 33 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 13 1 0 13 24 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 36 1 0 16 17 1 0 16 37 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 38 1 0 20 21 1 0 22 23 1 0 22 39 1 0 23 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 41 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.170736 -0.568700 0.141742 0 M V30 2 C 0.704769 -0.236190 0.214174 0 VAL=3 M V30 3 C -0.260870 -1.193412 -0.087089 0 VAL=3 M V30 4 C -1.610586 -0.876725 -0.044917 0 VAL=3 M V30 5 C -2.024846 0.405535 0.304665 0 VAL=3 M V30 6 C -3.479779 0.727550 0.341895 0 VAL=3 M V30 7 C -4.247604 0.747801 1.436394 0 VAL=3 M V30 8 C -3.942198 0.442893 2.878322 0 M V30 9 C -2.501921 0.100349 3.248432 0 M V30 10 N -2.224827 0.294535 4.686955 0 M V30 11 C -2.076156 -1.393534 2.933307 0 VAL=3 M V30 12 O -2.922198 -2.185339 2.558199 0 VAL=1 M V30 13 O -0.841681 -1.594315 3.142970 0 M V30 14 C -4.052786 1.027054 -0.991486 0 VAL=3 M V30 15 C -3.297047 1.702647 -1.956189 0 VAL=3 M V30 16 C -3.801929 1.985744 -3.215615 0 VAL=3 M V30 17 C -5.085980 1.571727 -3.523584 0 VAL=3 M V30 18 F -5.581312 1.837219 -4.734581 0 M V30 19 C -5.874942 0.885444 -2.617724 0 VAL=3 M V30 20 C -5.337569 0.631098 -1.368629 0 VAL=3 M V30 21 F -6.101448 -0.052364 -0.510987 0 M V30 22 C -1.060364 1.378780 0.575886 0 VAL=3 M V30 23 C 0.291090 1.056489 0.541357 0 VAL=3 M V30 24 Li -0.402713 -0.077037 3.777147 0 VAL=1 M V30 25 H 2.324187 -1.643827 0.049538 0 M V30 26 H 2.698381 -0.217432 1.031379 0 M V30 27 H 2.620628 -0.083118 -0.727274 0 M V30 28 H 0.039844 -2.200806 -0.355517 0 M V30 29 H -2.352825 -1.633284 -0.273885 0 M V30 30 H -5.291526 1.026854 1.313155 0 M V30 31 H -4.587382 -0.396425 3.172056 0 M V30 32 H -4.269183 1.310593 3.464952 0 M V30 33 H -1.786187 0.764646 2.727094 0 M V30 34 H -2.736835 -0.409844 5.210430 0 M V30 35 H -2.596441 1.193005 4.977498 0 M V30 36 H -2.290447 2.023465 -1.709741 0 M V30 37 H -3.213915 2.519865 -3.950562 0 M V30 38 H -6.873163 0.554246 -2.872162 0 M V30 39 H -1.366915 2.394440 0.806924 0 M V30 40 H 1.028141 1.831473 0.735049 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 1 26 M V30 4 1 1 27 M V30 5 1 2 3 M V30 6 1 2 23 M V30 7 1 3 4 M V30 8 1 3 28 M V30 9 1 4 5 M V30 10 1 4 29 M V30 11 1 5 6 M V30 12 1 5 22 M V30 13 1 6 7 M V30 14 1 6 14 M V30 15 1 7 8 M V30 16 1 7 30 M V30 17 1 8 9 M V30 18 1 8 31 M V30 19 1 8 32 M V30 20 1 9 10 M V30 21 1 9 11 M V30 22 1 9 33 M V30 23 1 10 34 M V30 24 1 10 35 M V30 25 1 11 12 M V30 26 1 11 13 M V30 27 1 13 24 M V30 28 1 14 15 M V30 29 1 14 20 M V30 30 1 15 16 M V30 31 1 15 36 M V30 32 1 16 17 M V30 33 1 16 37 M V30 34 1 17 18 M V30 35 1 17 19 M V30 36 1 19 20 M V30 37 1 19 38 M V30 38 1 20 21 M V30 39 1 22 23 M V30 40 1 22 39 M V30 41 1 23 40 M V30 END BOND M V30 END CTAB M END [\V3000]

90297cf129a661c32ef4c71338477b5d41c42356b91626c1a36aa74ad271e734

[H]C1C([H])C2C(F[K]34OC3(O4)C([H])(N([H])[H])C([H])([H])C([H])C2C2C([H])C([H])C(CN)C([H])C2[H])C([H])C1F

[XYZ] 38 K1 H13 C18 N2 O2 F2 N -2.758 0.416 -1.507 C -1.625 0.334 -1.318 C -0.226 0.262 -1.077 C 0.619 -0.361 -2.002 C 1.981 -0.421 -1.760 C 2.528 0.144 -0.605 C 3.994 0.049 -0.364 C 4.834 1.088 -0.346 C 4.458 2.520 -0.570 C 5.050 3.451 0.521 N 4.531 4.798 0.390 C 4.610 2.902 1.909 O 3.410 3.076 2.225 O 5.461 2.264 2.564 C 4.496 -1.348 -0.198 C 5.102 -2.045 -1.243 C 5.548 -3.348 -1.066 C 5.388 -3.949 0.171 F 5.821 -5.194 0.340 C 4.797 -3.300 1.244 C 4.359 -2.010 1.017 F 3.773 -1.346 2.040 C 1.676 0.760 0.315 C 0.312 0.819 0.088 K 3.607 0.905 3.120 H 0.205 -0.794 -2.906 H 2.631 -0.902 -2.482 H 5.898 0.902 -0.189 H 3.367 2.638 -0.588 H 4.844 2.828 -1.547 H 6.145 3.459 0.445 H 3.578 4.803 0.739 H 4.543 5.126 -0.568 H 5.223 -1.560 -2.205 H 6.012 -3.895 -1.877 H 4.681 -3.781 2.209 H 2.089 1.203 1.227 H -0.340 1.304 0.808[\XYZ]

[V2000] ChemNLP 3D 38 42 0 0 0 0 0 0 0 0999 V2000 -2.7577 0.4158 -1.5070 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.6253 0.3345 -1.3175 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.2261 0.2624 -1.0769 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6192 -0.3607 -2.0020 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9805 -0.4211 -1.7595 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5277 0.1439 -0.6050 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9943 0.0493 -0.3636 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8343 1.0877 -0.3459 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4584 2.5202 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 3.4507 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5311 4.7985 0.3905 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 2.9017 1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4099 3.0762 2.2245 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4605 2.2643 2.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4955 -1.3479 -0.1983 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1015 -2.0453 -1.2425 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5481 -3.3476 -1.0658 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3884 -3.9487 0.1708 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8212 -5.1943 0.3397 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7970 -3.2997 1.2443 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3587 -2.0099 1.0170 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7734 -1.3461 2.0398 F 0 0 0 0 0 2 0 0 0 0 0 0 1.6764 0.7598 0.3146 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3124 0.8193 0.0882 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6071 0.9047 3.1197 K 0 0 0 0 0 4 0 0 0 0 0 0 0.2048 -0.7938 -2.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6308 -0.9025 -2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8975 0.9022 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 2.6382 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 2.8283 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1449 3.4595 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 4.8027 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5431 5.1257 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2230 -1.5603 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0120 -3.8948 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6814 -3.7814 2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0891 1.2034 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3405 1.3039 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 26 1 0 5 6 1 0 5 27 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 28 1 0 9 10 1 0 9 29 1 0 9 30 1 0 10 11 1 0 10 12 1 0 10 31 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 14 1 0 12 25 1 0 13 25 1 0 14 25 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 34 1 0 17 18 1 0 17 35 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 36 1 0 21 22 1 0 22 25 1 0 23 24 1 0 23 37 1 0 24 38 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 38 42 0 0 0 M V30 BEGIN ATOM M V30 1 N -2.757704 0.415783 -1.506990 0 VAL=1 M V30 2 C -1.625301 0.334487 -1.317523 0 VAL=2 M V30 3 C -0.226150 0.262394 -1.076910 0 VAL=3 M V30 4 C 0.619206 -0.360732 -2.001955 0 VAL=3 M V30 5 C 1.980520 -0.421135 -1.759520 0 VAL=3 M V30 6 C 2.527682 0.143946 -0.605015 0 VAL=3 M V30 7 C 3.994276 0.049342 -0.363587 0 VAL=3 M V30 8 C 4.834299 1.087665 -0.345922 0 VAL=3 M V30 9 C 4.458401 2.520159 -0.570216 0 M V30 10 C 5.049952 3.450665 0.520678 0 M V30 11 N 4.531110 4.798459 0.390453 0 M V30 12 C 4.609918 2.901716 1.909497 0 M V30 13 O 3.409866 3.076172 2.224541 0 M V30 14 O 5.460506 2.264312 2.564106 0 M V30 15 C 4.495504 -1.347905 -0.198251 0 VAL=3 M V30 16 C 5.101518 -2.045279 -1.242507 0 VAL=3 M V30 17 C 5.548130 -3.347613 -1.065819 0 VAL=3 M V30 18 C 5.388393 -3.948693 0.170778 0 VAL=3 M V30 19 F 5.821250 -5.194319 0.339702 0 M V30 20 C 4.796981 -3.299657 1.244272 0 VAL=3 M V30 21 C 4.358665 -2.009867 1.016979 0 VAL=3 M V30 22 F 3.773362 -1.346087 2.039834 0 VAL=2 M V30 23 C 1.676448 0.759850 0.314605 0 VAL=3 M V30 24 C 0.312441 0.819308 0.088184 0 VAL=3 M V30 25 K 3.607111 0.904747 3.119733 0 VAL=4 M V30 26 H 0.204751 -0.793830 -2.905993 0 M V30 27 H 2.630806 -0.902458 -2.482220 0 M V30 28 H 5.897524 0.902216 -0.188744 0 M V30 29 H 3.367490 2.638173 -0.588190 0 M V30 30 H 4.844314 2.828338 -1.547216 0 M V30 31 H 6.144940 3.459497 0.444693 0 M V30 32 H 3.577570 4.802681 0.739302 0 M V30 33 H 4.543100 5.125700 -0.568043 0 M V30 34 H 5.223015 -1.560285 -2.205079 0 M V30 35 H 6.011976 -3.894821 -1.877204 0 M V30 36 H 4.681410 -3.781395 2.208530 0 M V30 37 H 2.089106 1.203393 1.226824 0 M V30 38 H -0.340489 1.303873 0.807593 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 24 M V30 5 1 4 5 M V30 6 1 4 26 M V30 7 1 5 6 M V30 8 1 5 27 M V30 9 1 6 7 M V30 10 1 6 23 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 9 10 M V30 16 1 9 29 M V30 17 1 9 30 M V30 18 1 10 11 M V30 19 1 10 12 M V30 20 1 10 31 M V30 21 1 11 32 M V30 22 1 11 33 M V30 23 1 12 13 M V30 24 1 12 14 M V30 25 1 12 25 M V30 26 1 13 25 M V30 27 1 14 25 M V30 28 1 15 16 M V30 29 1 15 21 M V30 30 1 16 17 M V30 31 1 16 34 M V30 32 1 17 18 M V30 33 1 17 35 M V30 34 1 18 19 M V30 35 1 18 20 M V30 36 1 20 21 M V30 37 1 20 36 M V30 38 1 21 22 M V30 39 1 22 25 M V30 40 1 23 24 M V30 41 1 23 37 M V30 42 1 24 38 M V30 END BOND M V30 END CTAB M END [\V3000]

97f0a9ad8e0680f9cb6bda8da3bdaa66d67e4a926dba1a6fa2f6b6a0ba4aa7c0

[H]C1C([H])C(C(C2C([H])C([H])C(CN)C([H])C2[H])C([H])C([H])([H])C([H])(N([H])[H])C23O[K]2O3)C(F)C([H])C1F

[XYZ] 38 K1 H13 C18 N2 O2 F2 N -2.770 0.408 -1.459 C -1.632 0.377 -1.289 C -0.229 0.322 -1.052 C 0.650 -0.054 -2.071 C 2.010 -0.128 -1.823 C 2.516 0.171 -0.557 C 3.979 0.065 -0.260 C 4.809 1.112 -0.236 C 4.411 2.538 -0.483 C 4.970 3.483 0.616 N 4.372 4.799 0.529 C 4.626 2.871 2.009 O 3.493 3.111 2.484 O 5.486 2.112 2.514 C 4.471 -1.305 0.056 C 4.900 -1.623 1.348 C 5.340 -2.896 1.680 C 5.362 -3.863 0.690 F 5.785 -5.088 0.993 C 4.968 -3.600 -0.612 C 4.528 -2.322 -0.896 F 4.162 -2.055 -2.150 C 1.632 0.558 0.453 C 0.271 0.632 0.217 K 3.637 0.842 3.190 H 0.268 -0.287 -3.057 H 2.685 -0.419 -2.620 H 5.867 0.947 -0.026 H 3.316 2.627 -0.510 H 4.800 2.854 -1.454 H 6.060 3.565 0.507 H 3.428 4.753 0.907 H 4.355 5.159 -0.421 H 4.900 -0.840 2.116 H 5.664 -3.135 2.688 H 5.016 -4.359 -1.381 H 2.019 0.813 1.449 H -0.406 0.931 1.009[\XYZ]

[V2000] ChemNLP 3D 38 41 0 0 0 0 0 0 0 0999 V2000 -2.7703 0.4080 -1.4592 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.6320 0.3770 -1.2889 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.2286 0.3218 -1.0518 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6499 -0.0539 -2.0710 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0096 -0.1281 -1.8233 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5165 0.1710 -0.5573 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9791 0.0653 -0.2605 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8086 1.1119 -0.2360 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4111 2.5376 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9702 3.4831 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3718 4.7995 0.5286 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6258 2.8710 2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 3.1112 2.4842 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 2.1122 2.5142 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 -1.3054 0.0563 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8995 -1.6230 1.3477 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3398 -2.8964 1.6803 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3619 -3.8627 0.6901 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7851 -5.0884 0.9927 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9683 -3.5996 -0.6116 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5279 -2.3220 -0.8958 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1618 -2.0548 -2.1497 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6322 0.5581 0.4525 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2712 0.6321 0.2169 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6372 0.8424 3.1895 K 0 0 0 0 0 3 0 0 0 0 0 0 0.2682 -0.2868 -3.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 -0.4186 -2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 0.9467 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3165 2.6268 -0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8001 2.8542 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0595 3.5645 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4278 4.7534 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 5.1594 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9001 -0.8395 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6637 -3.1354 2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0162 -4.3591 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 0.8133 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4061 0.9309 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 26 1 0 5 6 1 0 5 27 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 28 1 0 9 10 1 0 9 29 1 0 9 30 1 0 10 11 1 0 10 12 1 0 10 31 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 14 1 0 12 25 1 0 13 25 1 0 14 25 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 34 1 0 17 18 1 0 17 35 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 36 1 0 21 22 1 0 23 24 1 0 23 37 1 0 24 38 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 38 41 0 0 0 M V30 BEGIN ATOM M V30 1 N -2.770254 0.408011 -1.459156 0 VAL=1 M V30 2 C -1.632036 0.377048 -1.288949 0 VAL=2 M V30 3 C -0.228567 0.321840 -1.051786 0 VAL=3 M V30 4 C 0.649928 -0.053939 -2.071001 0 VAL=3 M V30 5 C 2.009614 -0.128118 -1.823338 0 VAL=3 M V30 6 C 2.516500 0.171013 -0.557304 0 VAL=3 M V30 7 C 3.979131 0.065258 -0.260496 0 VAL=3 M V30 8 C 4.808640 1.111880 -0.235975 0 VAL=3 M V30 9 C 4.411066 2.537618 -0.483172 0 M V30 10 C 4.970157 3.483135 0.615543 0 M V30 11 N 4.371803 4.799454 0.528580 0 M V30 12 C 4.625823 2.870973 2.008922 0 M V30 13 O 3.493007 3.111172 2.484171 0 M V30 14 O 5.485712 2.112153 2.514171 0 M V30 15 C 4.470843 -1.305394 0.056288 0 VAL=3 M V30 16 C 4.899549 -1.623041 1.347656 0 VAL=3 M V30 17 C 5.339762 -2.896398 1.680266 0 VAL=3 M V30 18 C 5.361894 -3.862696 0.690091 0 VAL=3 M V30 19 F 5.785139 -5.088429 0.992733 0 M V30 20 C 4.968301 -3.599597 -0.611606 0 VAL=3 M V30 21 C 4.527938 -2.322006 -0.895800 0 VAL=3 M V30 22 F 4.161756 -2.054828 -2.149651 0 M V30 23 C 1.632206 0.558127 0.452516 0 VAL=3 M V30 24 C 0.271240 0.632121 0.216926 0 VAL=3 M V30 25 K 3.637235 0.842361 3.189519 0 VAL=3 M V30 26 H 0.268155 -0.286817 -3.057207 0 M V30 27 H 2.684755 -0.418600 -2.620354 0 M V30 28 H 5.866692 0.946688 -0.025544 0 M V30 29 H 3.316452 2.626846 -0.510456 0 M V30 30 H 4.800120 2.854210 -1.454024 0 M V30 31 H 6.059523 3.564517 0.506663 0 M V30 32 H 3.427794 4.753431 0.906909 0 M V30 33 H 4.354825 5.159414 -0.420853 0 M V30 34 H 4.900090 -0.839510 2.116178 0 M V30 35 H 5.663695 -3.135420 2.687657 0 M V30 36 H 5.016182 -4.359127 -1.381330 0 M V30 37 H 2.018983 0.813320 1.448990 0 M V30 38 H -0.406055 0.930939 1.009017 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 24 M V30 5 1 4 5 M V30 6 1 4 26 M V30 7 1 5 6 M V30 8 1 5 27 M V30 9 1 6 7 M V30 10 1 6 23 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 9 10 M V30 16 1 9 29 M V30 17 1 9 30 M V30 18 1 10 11 M V30 19 1 10 12 M V30 20 1 10 31 M V30 21 1 11 32 M V30 22 1 11 33 M V30 23 1 12 13 M V30 24 1 12 14 M V30 25 1 12 25 M V30 26 1 13 25 M V30 27 1 14 25 M V30 28 1 15 16 M V30 29 1 15 21 M V30 30 1 16 17 M V30 31 1 16 34 M V30 32 1 17 18 M V30 33 1 17 35 M V30 34 1 18 19 M V30 35 1 18 20 M V30 36 1 20 21 M V30 37 1 20 36 M V30 38 1 21 22 M V30 39 1 23 24 M V30 40 1 23 37 M V30 41 1 24 38 M V30 END BOND M V30 END CTAB M END [\V3000]

73964300148eaaf67033108575a98ca3f8cb233e2b295490cdb3839d667f9e6d

[H]C1C([H])C(C(C2C([H])C([H])C(CN)C([H])C2[H])C([H])C([H])([H])C([H])(N([H])[H])C23O[K]2O3)C(F)C([H])C1F

[XYZ] 38 K1 H13 C18 N2 O2 F2 N -2.534 0.557 -1.557 C -1.400 0.506 -1.362 C -0.003 0.435 -1.111 C 0.913 0.647 -2.146 C 2.272 0.557 -1.899 C 2.743 0.250 -0.621 C 4.194 0.096 -0.343 C 5.066 1.115 -0.353 C 4.765 2.562 -0.618 C 4.264 3.351 0.622 N 2.795 3.310 0.709 C 4.733 2.824 2.023 O 4.489 3.584 2.976 O 5.144 1.648 2.116 C 4.625 -1.271 0.024 C 5.597 -1.492 1.007 C 6.000 -2.773 1.353 C 5.417 -3.851 0.708 F 5.792 -5.087 1.039 C 4.447 -3.692 -0.267 C 4.074 -2.400 -0.585 F 3.144 -2.241 -1.532 C 1.821 0.041 0.411 C 0.459 0.137 0.176 K 2.931 1.655 3.119 H 0.555 0.871 -3.145 H 2.978 0.696 -2.710 H 6.112 0.901 -0.151 H 4.007 2.659 -1.403 H 5.679 3.040 -0.980 H 4.557 4.404 0.526 H 2.510 2.341 0.564 H 2.400 3.863 -0.045 H 6.039 -0.643 1.519 H 6.750 -2.935 2.118 H 3.997 -4.543 -0.763 H 2.182 -0.212 1.419 H -0.250 -0.037 0.982[\XYZ]

[V2000] ChemNLP 3D 38 41 0 0 0 0 0 0 0 0999 V2000 -2.5338 0.5571 -1.5569 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.4004 0.5065 -1.3620 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.0031 0.4346 -1.1109 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9132 0.6467 -2.1463 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2716 0.5571 -1.8991 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7433 0.2497 -0.6211 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1940 0.0960 -0.3431 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0660 1.1150 -0.3528 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7647 2.5620 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 3.3514 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 3.3100 0.7087 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7329 2.8237 2.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4889 3.5843 2.9761 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1436 1.6482 2.1156 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 -1.2709 0.0243 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5967 -1.4924 1.0071 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9997 -2.7729 1.3530 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4166 -3.8508 0.7084 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7922 -5.0871 1.0387 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 -3.6925 -0.2670 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0737 -2.3999 -0.5846 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1438 -2.2410 -1.5318 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8207 0.0405 0.4108 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4592 0.1371 0.1763 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9315 1.6553 3.1190 K 0 0 0 0 0 3 0 0 0 0 0 0 0.5550 0.8708 -3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9776 0.6958 -2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 0.9011 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0066 2.6590 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6788 3.0402 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5565 4.4044 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5095 2.3406 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4001 3.8634 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0386 -0.6426 1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7499 -2.9350 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 -4.5426 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 -0.2122 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2499 -0.0372 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 26 1 0 5 6 1 0 5 27 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 28 1 0 9 10 1 0 9 29 1 0 9 30 1 0 10 11 1 0 10 12 1 0 10 31 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 14 1 0 12 25 1 0 13 25 1 0 14 25 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 34 1 0 17 18 1 0 17 35 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 36 1 0 21 22 1 0 23 24 1 0 23 37 1 0 24 38 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 38 41 0 0 0 M V30 BEGIN ATOM M V30 1 N -2.533779 0.557098 -1.556917 0 VAL=1 M V30 2 C -1.400443 0.506493 -1.362026 0 VAL=2 M V30 3 C -0.003109 0.434614 -1.110868 0 VAL=3 M V30 4 C 0.913242 0.646668 -2.146344 0 VAL=3 M V30 5 C 2.271619 0.557127 -1.899115 0 VAL=3 M V30 6 C 2.743273 0.249739 -0.621141 0 VAL=3 M V30 7 C 4.194035 0.095967 -0.343115 0 VAL=3 M V30 8 C 5.065993 1.115034 -0.352784 0 VAL=3 M V30 9 C 4.764713 2.562011 -0.617762 0 M V30 10 C 4.263888 3.351414 0.621537 0 M V30 11 N 2.795087 3.310041 0.708719 0 M V30 12 C 4.732894 2.823677 2.023022 0 M V30 13 O 4.488893 3.584311 2.976079 0 M V30 14 O 5.143606 1.648159 2.115590 0 M V30 15 C 4.625381 -1.270939 0.024260 0 VAL=3 M V30 16 C 5.596659 -1.492352 1.007051 0 VAL=3 M V30 17 C 5.999683 -2.772926 1.352980 0 VAL=3 M V30 18 C 5.416647 -3.850844 0.708444 0 VAL=3 M V30 19 F 5.792175 -5.087131 1.038707 0 M V30 20 C 4.446993 -3.692468 -0.267020 0 VAL=3 M V30 21 C 4.073744 -2.399911 -0.584558 0 VAL=3 M V30 22 F 3.143810 -2.241043 -1.531765 0 M V30 23 C 1.820737 0.040545 0.410806 0 VAL=3 M V30 24 C 0.459151 0.137149 0.176349 0 VAL=3 M V30 25 K 2.931493 1.655285 3.119018 0 VAL=3 M V30 26 H 0.554999 0.870760 -3.145039 0 M V30 27 H 2.977607 0.695765 -2.710478 0 M V30 28 H 6.111916 0.901071 -0.150500 0 M V30 29 H 4.006581 2.658996 -1.403163 0 M V30 30 H 5.678788 3.040196 -0.980103 0 M V30 31 H 4.556542 4.404414 0.526037 0 M V30 32 H 2.509521 2.340571 0.563753 0 M V30 33 H 2.400065 3.863370 -0.044727 0 M V30 34 H 6.038554 -0.642553 1.518596 0 M V30 35 H 6.749914 -2.935042 2.118035 0 M V30 36 H 3.996870 -4.542570 -0.762608 0 M V30 37 H 2.182383 -0.212200 1.418534 0 M V30 38 H -0.249929 -0.037211 0.981652 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 24 M V30 5 1 4 5 M V30 6 1 4 26 M V30 7 1 5 6 M V30 8 1 5 27 M V30 9 1 6 7 M V30 10 1 6 23 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 9 10 M V30 16 1 9 29 M V30 17 1 9 30 M V30 18 1 10 11 M V30 19 1 10 12 M V30 20 1 10 31 M V30 21 1 11 32 M V30 22 1 11 33 M V30 23 1 12 13 M V30 24 1 12 14 M V30 25 1 12 25 M V30 26 1 13 25 M V30 27 1 14 25 M V30 28 1 15 16 M V30 29 1 15 21 M V30 30 1 16 17 M V30 31 1 16 34 M V30 32 1 17 18 M V30 33 1 17 35 M V30 34 1 18 19 M V30 35 1 18 20 M V30 36 1 20 21 M V30 37 1 20 36 M V30 38 1 21 22 M V30 39 1 23 24 M V30 40 1 23 37 M V30 41 1 24 38 M V30 END BOND M V30 END CTAB M END [\V3000]

b9d41da4baf425a620db7284d7bccedcca74dc3323c48523eae34d52f1e08130

[H]C1C([H])C(C(C2C([H])C([H])C(CN)C([H])C2[H])C([H])C([H])([H])C([H])(C(O)O[K])N([H])[H])C(F)C([H])C1F

[XYZ] 38 K1 H13 C18 N2 O2 F2 N -2.697 0.561 -1.403 C -1.564 0.462 -1.228 C -0.163 0.321 -1.024 C 0.740 0.900 -1.920 C 2.104 0.751 -1.729 C 2.593 0.025 -0.638 C 4.054 -0.150 -0.425 C 4.915 0.865 -0.264 C 4.522 2.298 -0.096 C 5.039 2.856 1.272 N 6.229 3.664 1.130 C 3.872 3.770 1.862 O 3.131 3.196 2.693 O 3.801 4.901 1.392 C 4.510 -1.564 -0.295 C 4.585 -2.454 -1.365 C 5.008 -3.761 -1.169 C 5.347 -4.173 0.110 F 5.750 -5.426 0.300 C 5.270 -3.333 1.211 C 4.852 -2.042 0.967 F 4.724 -1.192 2.013 C 1.680 -0.563 0.248 C 0.316 -0.415 0.066 K 3.132 0.970 2.179 H 0.369 1.463 -2.769 H 2.799 1.183 -2.441 H 5.979 0.648 -0.154 H 3.420 2.379 -0.113 H 4.928 2.915 -0.905 H 5.245 2.004 1.961 H 5.948 4.571 0.765 H 6.903 3.231 0.512 H 4.316 -2.115 -2.359 H 5.072 -4.456 -1.997 H 5.514 -3.681 2.208 H 2.053 -1.148 1.097 H -0.381 -0.889 0.753[\XYZ]

[V2000] ChemNLP 3D 38 39 0 0 0 0 0 0 0 0999 V2000 -2.6970 0.5611 -1.4033 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.5641 0.4623 -1.2278 C 0 0 0 0 0 2 0 0 0 0 0 0 -0.1631 0.3215 -1.0235 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7404 0.9001 -1.9203 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1036 0.7511 -1.7288 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5929 0.0254 -0.6383 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0536 -0.1498 -0.4249 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9146 0.8647 -0.2639 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5219 2.2984 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0387 2.8558 1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2286 3.6635 1.1305 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 3.7702 1.8621 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1306 3.1964 2.6929 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8008 4.9012 1.3923 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5104 -1.5642 -0.2950 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5846 -2.4540 -1.3650 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0078 -3.7614 -1.1690 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3465 -4.1733 0.1101 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7496 -5.4257 0.3003 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2703 -3.3335 1.2113 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8516 -2.0416 0.9669 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7241 -1.1922 2.0128 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 -0.5626 0.2481 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3159 -0.4152 0.0663 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1315 0.9698 2.1791 K 0 0 0 0 0 1 0 0 0 0 0 0 0.3689 1.4628 -2.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7992 1.1826 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9787 0.6484 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 2.3788 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9277 2.9155 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2445 2.0036 1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9478 4.5712 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9030 3.2312 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3163 -2.1151 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0721 -4.4560 -1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5136 -3.6810 2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 -1.1477 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 -0.8891 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 26 1 0 5 6 1 0 5 27 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 28 1 0 9 10 1 0 9 29 1 0 9 30 1 0 10 11 1 0 10 12 1 0 10 31 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 14 1 0 13 25 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 34 1 0 17 18 1 0 17 35 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 36 1 0 21 22 1 0 23 24 1 0 23 37 1 0 24 38 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 38 39 0 0 0 M V30 BEGIN ATOM M V30 1 N -2.696953 0.561150 -1.403262 0 VAL=1 M V30 2 C -1.564096 0.462269 -1.227767 0 VAL=2 M V30 3 C -0.163096 0.321468 -1.023528 0 VAL=3 M V30 4 C 0.740403 0.900097 -1.920269 0 VAL=3 M V30 5 C 2.103565 0.751087 -1.728794 0 VAL=3 M V30 6 C 2.592886 0.025355 -0.638268 0 VAL=3 M V30 7 C 4.053630 -0.149842 -0.424933 0 VAL=3 M V30 8 C 4.914629 0.864657 -0.263949 0 VAL=3 M V30 9 C 4.521884 2.298408 -0.096175 0 M V30 10 C 5.038665 2.855755 1.272439 0 M V30 11 N 6.228568 3.663537 1.130489 0 M V30 12 C 3.871986 3.770177 1.862095 0 VAL=3 M V30 13 O 3.130574 3.196362 2.692947 0 M V30 14 O 3.800799 4.901191 1.392279 0 VAL=1 M V30 15 C 4.510386 -1.564222 -0.294955 0 VAL=3 M V30 16 C 4.584646 -2.453995 -1.364992 0 VAL=3 M V30 17 C 5.007788 -3.761402 -1.168978 0 VAL=3 M V30 18 C 5.346518 -4.173269 0.110056 0 VAL=3 M V30 19 F 5.749641 -5.425727 0.300300 0 M V30 20 C 5.270348 -3.333463 1.211266 0 VAL=3 M V30 21 C 4.851639 -2.041562 0.966914 0 VAL=3 M V30 22 F 4.724110 -1.192229 2.012764 0 M V30 23 C 1.680380 -0.562634 0.248096 0 VAL=3 M V30 24 C 0.315938 -0.415214 0.066310 0 VAL=3 M V30 25 K 3.131550 0.969765 2.179064 0 VAL=1 M V30 26 H 0.368870 1.462785 -2.769247 0 M V30 27 H 2.799223 1.182627 -2.441479 0 M V30 28 H 5.978699 0.648437 -0.153741 0 M V30 29 H 3.420360 2.378783 -0.113159 0 M V30 30 H 4.927745 2.915454 -0.904755 0 M V30 31 H 5.244512 2.003553 1.960855 0 M V30 32 H 5.947794 4.571170 0.764857 0 M V30 33 H 6.902953 3.231176 0.512192 0 M V30 34 H 4.316333 -2.115144 -2.359103 0 M V30 35 H 5.072101 -4.455985 -1.996717 0 M V30 36 H 5.513571 -3.680958 2.208209 0 M V30 37 H 2.052649 -1.147741 1.097112 0 M V30 38 H -0.380559 -0.889091 0.752638 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 24 M V30 5 1 4 5 M V30 6 1 4 26 M V30 7 1 5 6 M V30 8 1 5 27 M V30 9 1 6 7 M V30 10 1 6 23 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 9 10 M V30 16 1 9 29 M V30 17 1 9 30 M V30 18 1 10 11 M V30 19 1 10 12 M V30 20 1 10 31 M V30 21 1 11 32 M V30 22 1 11 33 M V30 23 1 12 13 M V30 24 1 12 14 M V30 25 1 13 25 M V30 26 1 15 16 M V30 27 1 15 21 M V30 28 1 16 17 M V30 29 1 16 34 M V30 30 1 17 18 M V30 31 1 17 35 M V30 32 1 18 19 M V30 33 1 18 20 M V30 34 1 20 21 M V30 35 1 20 36 M V30 36 1 21 22 M V30 37 1 23 24 M V30 38 1 23 37 M V30 39 1 24 38 M V30 END BOND M V30 END CTAB M END [\V3000]

cbd5aba6fdb399325bc2ad341e615c790bf4f7656022c8b53d28b45ae11ab8e5

[H]C1C([H])C(C(C2C([H])C([H])C(CN)C([H])C2[H])C([H])C([H])([H])C([H])(C(O)O[K])N([H])[H])C(F)C([H])C1F

[XYZ] 38 K1 H13 C18 N2 O2 F2 N -2.217 1.551 -1.517 C -1.213 1.126 -1.147 C 0.040 0.647 -0.669 C 1.205 0.872 -1.421 C 2.434 0.478 -0.920 C 2.532 -0.143 0.331 C 3.882 -0.413 0.910 C 4.436 0.498 1.726 C 3.767 1.732 2.251 C 4.314 3.059 1.639 N 5.722 3.246 1.905 C 4.121 3.050 0.067 O 4.817 2.255 -0.562 O 3.243 3.831 -0.363 C 4.595 -1.648 0.533 C 5.655 -2.132 1.310 C 6.362 -3.272 0.967 C 5.995 -3.961 -0.177 F 6.669 -5.056 -0.523 C 4.933 -3.556 -0.965 C 4.256 -2.412 -0.584 F 3.229 -2.045 -1.357 C 1.365 -0.426 1.045 C 0.125 -0.030 0.556 K 1.477 3.216 0.855 H 1.136 1.336 -2.403 H 3.336 0.655 -1.500 H 5.459 0.372 2.069 H 3.929 1.766 3.336 H 2.673 1.691 2.074 H 3.719 3.892 2.081 H 6.243 2.705 1.221 H 5.992 2.970 2.843 H 5.936 -1.614 2.219 H 7.180 -3.631 1.579 H 4.637 -4.107 -1.848 H 1.419 -0.959 1.991 H -0.782 -0.254 1.113[\XYZ]

[V2000] ChemNLP 3D 38 39 0 0 0 0 0 0 0 0999 V2000 -2.2171 1.5509 -1.5174 N 0 0 0 0 0 1 0 0 0 0 0 0 -1.2132 1.1260 -1.1470 C 0 0 0 0 0 2 0 0 0 0 0 0 0.0404 0.6467 -0.6694 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2055 0.8721 -1.4210 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4341 0.4776 -0.9200 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5320 -0.1432 0.3310 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8825 -0.4135 0.9104 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4359 0.4979 1.7256 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7673 1.7321 2.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 3.0595 1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7223 3.2457 1.9053 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 3.0502 0.0669 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8175 2.2548 -0.5620 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2430 3.8314 -0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5947 -1.6475 0.5327 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6553 -2.1319 1.3096 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3623 -3.2720 0.9673 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9955 -3.9613 -0.1769 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6695 -5.0562 -0.5226 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 -3.5556 -0.9649 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2559 -2.4119 -0.5840 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2285 -2.0450 -1.3567 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 -0.4258 1.0449 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1253 -0.0296 0.5557 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4770 3.2163 0.8548 K 0 0 0 0 0 1 0 0 0 0 0 0 1.1362 1.3362 -2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 0.6555 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4587 0.3724 2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 1.7657 3.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 1.6914 2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7187 3.8923 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2432 2.7051 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9916 2.9698 2.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9357 -1.6136 2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1800 -3.6313 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6365 -4.1070 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 -0.9585 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7815 -0.2543 1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 24 1 0 4 5 1 0 4 26 1 0 5 6 1 0 5 27 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 28 1 0 9 10 1 0 9 29 1 0 9 30 1 0 10 11 1 0 10 12 1 0 10 31 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 14 1 0 14 25 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 34 1 0 17 18 1 0 17 35 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 36 1 0 21 22 1 0 23 24 1 0 23 37 1 0 24 38 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 38 39 0 0 0 M V30 BEGIN ATOM M V30 1 N -2.217072 1.550866 -1.517429 0 VAL=1 M V30 2 C -1.213211 1.125960 -1.147046 0 VAL=2 M V30 3 C 0.040386 0.646710 -0.669350 0 VAL=3 M V30 4 C 1.205498 0.872054 -1.420957 0 VAL=3 M V30 5 C 2.434064 0.477608 -0.919963 0 VAL=3 M V30 6 C 2.532047 -0.143242 0.331018 0 VAL=3 M V30 7 C 3.882479 -0.413489 0.910355 0 VAL=3 M V30 8 C 4.435948 0.497908 1.725628 0 VAL=3 M V30 9 C 3.767275 1.732081 2.250935 0 M V30 10 C 4.314292 3.059491 1.639038 0 M V30 11 N 5.722270 3.245686 1.905294 0 M V30 12 C 4.120633 3.050248 0.066942 0 VAL=3 M V30 13 O 4.817463 2.254828 -0.562018 0 VAL=1 M V30 14 O 3.243035 3.831386 -0.362951 0 M V30 15 C 4.594722 -1.647516 0.532661 0 VAL=3 M V30 16 C 5.655337 -2.131879 1.309551 0 VAL=3 M V30 17 C 6.362290 -3.272048 0.967298 0 VAL=3 M V30 18 C 5.995457 -3.961265 -0.176907 0 VAL=3 M V30 19 F 6.669457 -5.056183 -0.522566 0 M V30 20 C 4.932876 -3.555568 -0.964945 0 VAL=3 M V30 21 C 4.255870 -2.411886 -0.584031 0 VAL=3 M V30 22 F 3.228530 -2.044998 -1.356731 0 M V30 23 C 1.364506 -0.425806 1.044879 0 VAL=3 M V30 24 C 0.125252 -0.029569 0.555692 0 VAL=3 M V30 25 K 1.476981 3.216338 0.854751 0 VAL=1 M V30 26 H 1.136249 1.336216 -2.402954 0 M V30 27 H 3.335798 0.655484 -1.500170 0 M V30 28 H 5.458663 0.372420 2.069388 0 M V30 29 H 3.929446 1.765697 3.336080 0 M V30 30 H 2.672933 1.691385 2.073513 0 M V30 31 H 3.718677 3.892333 2.081351 0 M V30 32 H 6.243184 2.705061 1.220502 0 M V30 33 H 5.991607 2.969777 2.843422 0 M V30 34 H 5.935685 -1.613575 2.218720 0 M V30 35 H 7.180024 -3.631263 1.578981 0 M V30 36 H 4.636540 -4.106971 -1.847876 0 M V30 37 H 1.418562 -0.958545 1.990954 0 M V30 38 H -0.781538 -0.254282 1.113215 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 3 24 M V30 5 1 4 5 M V30 6 1 4 26 M V30 7 1 5 6 M V30 8 1 5 27 M V30 9 1 6 7 M V30 10 1 6 23 M V30 11 1 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 28 M V30 15 1 9 10 M V30 16 1 9 29 M V30 17 1 9 30 M V30 18 1 10 11 M V30 19 1 10 12 M V30 20 1 10 31 M V30 21 1 11 32 M V30 22 1 11 33 M V30 23 1 12 13 M V30 24 1 12 14 M V30 25 1 14 25 M V30 26 1 15 16 M V30 27 1 15 21 M V30 28 1 16 17 M V30 29 1 16 34 M V30 30 1 17 18 M V30 31 1 17 35 M V30 32 1 18 19 M V30 33 1 18 20 M V30 34 1 20 21 M V30 35 1 20 36 M V30 36 1 21 22 M V30 37 1 23 24 M V30 38 1 23 37 M V30 39 1 24 38 M V30 END BOND M V30 END CTAB M END [\V3000]

8c0aca39ad6f4f610bd2f7730cf30b5e323ef8c4d1724a9cdbb5d58d9fc62d16

[H]C1SC([H])C(C(C2C([H])C([H])C(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])C2[H])C([H])C([H])([H])C([H])(N([H])[H])C23O[K]2O3)C1[H]

[XYZ] 43 K1 H20 C18 S1 N1 O2 C 2.753 0.906 -1.241 C 2.236 -0.068 -0.174 C 0.747 -0.365 -0.412 C 2.976 -1.392 -0.129 C 3.056 -2.083 1.085 C 3.611 -3.352 1.145 C 4.114 -3.965 -0.009 C 4.583 -5.382 0.045 C 3.682 -6.376 0.085 C 2.201 -6.209 0.018 C 1.605 -6.722 -1.332 N 0.916 -7.991 -1.190 C 0.606 -5.613 -1.780 O 0.995 -4.844 -2.685 O -0.444 -5.495 -1.114 C 6.030 -5.623 0.097 C 7.014 -4.585 0.177 C 8.280 -5.072 0.233 S 8.332 -6.790 0.191 C 6.623 -6.862 0.097 C 4.078 -3.261 -1.212 C 3.512 -1.990 -1.270 K 0.516 -3.256 -0.994 H 2.265 1.870 -1.124 H 2.554 0.541 -2.247 H 3.832 1.053 -1.126 H 2.334 0.418 0.805 H 0.605 -0.809 -1.412 H 0.151 0.547 -0.340 H 0.385 -1.084 0.340 H 2.689 -1.617 1.998 H 3.665 -3.870 2.099 H 4.028 -7.409 0.132 H 1.926 -5.140 0.147 H 1.737 -6.775 0.831 H 2.405 -6.819 -2.081 H 0.055 -7.841 -0.676 H 1.500 -8.664 -0.705 H 6.769 -3.530 0.190 H 9.196 -4.506 0.295 H 6.143 -7.827 0.042 H 4.496 -3.703 -2.112 H 3.511 -1.468 -2.227[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 2.7534 0.9061 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 -0.0682 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 -0.3649 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 -1.3922 -0.1290 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0558 -2.0826 1.0854 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6112 -3.3522 1.1454 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1137 -3.9652 -0.0090 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5831 -5.3820 0.0453 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6820 -6.3761 0.0852 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2006 -6.2085 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 -6.7218 -1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 -7.9906 -1.1895 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 -5.6125 -1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9951 -4.8444 -2.6846 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4436 -5.4954 -1.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0302 -5.6227 0.0967 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0139 -4.5851 0.1774 C 0 0 0 0 0 3 0 0 0 0 0 0 8.2802 -5.0720 0.2333 C 0 0 0 0 0 3 0 0 0 0 0 0 8.3325 -6.7904 0.1912 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 -6.8623 0.0975 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0778 -3.2614 -1.2122 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5115 -1.9904 -1.2701 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5157 -3.2561 -0.9939 K 0 0 0 0 0 3 0 0 0 0 0 0 2.2652 1.8703 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5537 0.5410 -2.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8318 1.0527 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 0.4182 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 -0.8087 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 0.5473 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.0839 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6892 -1.6170 1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6653 -3.8704 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0276 -7.4090 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9259 -5.1402 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 -6.7747 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -6.8195 -2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0546 -7.8406 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -8.6640 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7687 -3.5302 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1963 -4.5056 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1432 -7.8273 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4964 -3.7035 -2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5107 -1.4678 -2.2269 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 22 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 32 1 0 7 8 1 0 7 21 1 0 8 9 1 0 8 16 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 13 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 14 1 0 13 15 1 0 13 23 1 0 14 23 1 0 15 23 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 39 1 0 18 19 1 0 18 40 1 0 19 20 1 0 20 41 1 0 21 22 1 0 21 42 1 0 22 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.753374 0.906093 -1.240771 0 M V30 2 C 2.235694 -0.068166 -0.174043 0 M V30 3 C 0.746906 -0.364899 -0.411516 0 M V30 4 C 2.976233 -1.392174 -0.128950 0 VAL=3 M V30 5 C 3.055804 -2.082578 1.085387 0 VAL=3 M V30 6 C 3.611173 -3.352210 1.145383 0 VAL=3 M V30 7 C 4.113667 -3.965185 -0.009011 0 VAL=3 M V30 8 C 4.583103 -5.381967 0.045336 0 VAL=3 M V30 9 C 3.681976 -6.376116 0.085200 0 VAL=3 M V30 10 C 2.200631 -6.208522 0.018351 0 M V30 11 C 1.605037 -6.721784 -1.332355 0 M V30 12 N 0.916153 -7.990568 -1.189537 0 M V30 13 C 0.605970 -5.612542 -1.779877 0 M V30 14 O 0.995133 -4.844409 -2.684564 0 M V30 15 O -0.443640 -5.495413 -1.114080 0 M V30 16 C 6.030165 -5.622712 0.096720 0 VAL=3 M V30 17 C 7.013925 -4.585099 0.177397 0 VAL=3 M V30 18 C 8.280194 -5.072010 0.233296 0 VAL=3 M V30 19 S 8.332494 -6.790419 0.191189 0 M V30 20 C 6.622678 -6.862346 0.097453 0 VAL=3 M V30 21 C 4.077797 -3.261394 -1.212197 0 VAL=3 M V30 22 C 3.511535 -1.990410 -1.270079 0 VAL=3 M V30 23 K 0.515683 -3.256107 -0.993929 0 VAL=3 M V30 24 H 2.265174 1.870324 -1.124365 0 M V30 25 H 2.553705 0.540957 -2.246732 0 M V30 26 H 3.831764 1.052728 -1.126244 0 M V30 27 H 2.334040 0.418163 0.805118 0 M V30 28 H 0.604536 -0.808718 -1.411805 0 M V30 29 H 0.150705 0.547255 -0.340178 0 M V30 30 H 0.384698 -1.083931 0.339978 0 M V30 31 H 2.689180 -1.616968 1.998264 0 M V30 32 H 3.665260 -3.870380 2.099481 0 M V30 33 H 4.027559 -7.409042 0.132001 0 M V30 34 H 1.925857 -5.140173 0.146729 0 M V30 35 H 1.736665 -6.774722 0.831277 0 M V30 36 H 2.405154 -6.819455 -2.080569 0 M V30 37 H 0.054647 -7.840617 -0.675669 0 M V30 38 H 1.499513 -8.663979 -0.704971 0 M V30 39 H 6.768717 -3.530245 0.190377 0 M V30 40 H 9.196330 -4.505574 0.294504 0 M V30 41 H 6.143172 -7.827262 0.042034 0 M V30 42 H 4.496419 -3.703482 -2.111628 0 M V30 43 H 3.510718 -1.467842 -2.226906 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 22 M V30 13 1 5 6 M V30 14 1 5 31 M V30 15 1 6 7 M V30 16 1 6 32 M V30 17 1 7 8 M V30 18 1 7 21 M V30 19 1 8 9 M V30 20 1 8 16 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 34 M V30 25 1 10 35 M V30 26 1 11 12 M V30 27 1 11 13 M V30 28 1 11 36 M V30 29 1 12 37 M V30 30 1 12 38 M V30 31 1 13 14 M V30 32 1 13 15 M V30 33 1 13 23 M V30 34 1 14 23 M V30 35 1 15 23 M V30 36 1 16 17 M V30 37 1 16 20 M V30 38 1 17 18 M V30 39 1 17 39 M V30 40 1 18 19 M V30 41 1 18 40 M V30 42 1 19 20 M V30 43 1 20 41 M V30 44 1 21 22 M V30 45 1 21 42 M V30 46 1 22 43 M V30 END BOND M V30 END CTAB M END [\V3000]

4949cf4094fdbf0a849bbcfcc896cb494bb984f6bb3d2d6d6206d885b54fe325

[H]C1SC([H])C(C(C2C([H])C([H])C(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])C2[H])C([H])C([H])([H])C([H])(N([H])[H])C23O[K]2O3)C1[H]

[XYZ] 43 K1 H20 C18 S1 N1 O2 C 2.765 0.964 -1.144 C 2.207 -0.053 -0.145 C 0.744 -0.391 -0.473 C 2.977 -1.360 -0.094 C 3.018 -2.072 1.107 C 3.587 -3.337 1.161 C 4.135 -3.922 0.017 C 4.600 -5.337 0.059 C 3.690 -6.323 0.096 C 2.205 -6.137 0.033 C 1.587 -6.747 -1.268 N 0.864 -7.981 -1.025 C 0.604 -5.670 -1.817 O 1.027 -4.955 -2.750 O -0.471 -5.513 -1.198 C 6.043 -5.585 0.085 C 6.646 -6.882 0.001 C 7.999 -6.837 0.073 S 8.595 -5.234 0.239 C 6.999 -4.609 0.213 C 4.146 -3.189 -1.170 C 3.565 -1.927 -1.227 K 0.494 -3.291 -1.138 H 2.274 1.927 -1.004 H 2.593 0.646 -2.175 H 3.836 1.099 -0.992 H 2.228 0.399 0.856 H 0.669 -0.793 -1.497 H 0.112 0.493 -0.396 H 0.370 -1.157 0.224 H 2.600 -1.636 2.011 H 3.603 -3.883 2.101 H 4.009 -7.360 0.146 H 1.949 -5.058 0.067 H 1.739 -6.615 0.904 H 2.381 -6.923 -2.007 H 0.011 -7.772 -0.510 H 1.425 -8.638 -0.497 H 6.090 -7.801 -0.118 H 8.684 -7.669 0.036 H 6.844 -3.546 0.299 H 4.602 -3.608 -2.063 H 3.581 -1.383 -2.169[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 2.7645 0.9639 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2072 -0.0531 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 -0.3911 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 -1.3600 -0.0941 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0177 -2.0724 1.1069 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5868 -3.3369 1.1613 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1346 -3.9218 0.0170 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6002 -5.3371 0.0594 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6897 -6.3235 0.0959 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2046 -6.1372 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 -6.7471 -1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 -7.9815 -1.0246 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 -5.6704 -1.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0275 -4.9546 -2.7496 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4707 -5.5134 -1.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0428 -5.5846 0.0848 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6457 -6.8818 0.0013 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9987 -6.8373 0.0728 C 0 0 0 0 0 3 0 0 0 0 0 0 8.5945 -5.2345 0.2387 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9988 -4.6088 0.2127 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1456 -3.1894 -1.1701 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5646 -1.9274 -1.2268 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4937 -3.2912 -1.1381 K 0 0 0 0 0 3 0 0 0 0 0 0 2.2738 1.9272 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5934 0.6459 -2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8357 1.0986 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2279 0.3994 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7930 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 0.4935 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 -1.1571 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6004 -1.6356 2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6028 -3.8829 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0091 -7.3598 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 -5.0583 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 -6.6146 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3808 -6.9226 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0107 -7.7723 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 -8.6379 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0899 -7.8006 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6835 -7.6692 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8438 -3.5455 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 -3.6078 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5812 -1.3827 -2.1685 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 22 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 32 1 0 7 8 1 0 7 21 1 0 8 9 1 0 8 16 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 13 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 14 1 0 13 15 1 0 13 23 1 0 14 23 1 0 15 23 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 39 1 0 18 19 1 0 18 40 1 0 19 20 1 0 20 41 1 0 21 22 1 0 21 42 1 0 22 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.764501 0.963940 -1.144266 0 M V30 2 C 2.207181 -0.053149 -0.145105 0 M V30 3 C 0.743531 -0.391127 -0.473115 0 M V30 4 C 2.976879 -1.359953 -0.094089 0 VAL=3 M V30 5 C 3.017743 -2.072372 1.106911 0 VAL=3 M V30 6 C 3.586754 -3.336895 1.161341 0 VAL=3 M V30 7 C 4.134603 -3.921818 0.016998 0 VAL=3 M V30 8 C 4.600154 -5.337107 0.059352 0 VAL=3 M V30 9 C 3.689676 -6.323476 0.095938 0 VAL=3 M V30 10 C 2.204619 -6.137155 0.032954 0 M V30 11 C 1.586644 -6.747101 -1.267716 0 M V30 12 N 0.863810 -7.981480 -1.024574 0 M V30 13 C 0.604449 -5.670351 -1.817134 0 M V30 14 O 1.027452 -4.954559 -2.749565 0 M V30 15 O -0.470705 -5.513381 -1.198431 0 M V30 16 C 6.042778 -5.584616 0.084798 0 VAL=3 M V30 17 C 6.645733 -6.881754 0.001289 0 VAL=3 M V30 18 C 7.998729 -6.837319 0.072812 0 VAL=3 M V30 19 S 8.594530 -5.234466 0.238710 0 M V30 20 C 6.998786 -4.608822 0.212728 0 VAL=3 M V30 21 C 4.145567 -3.189430 -1.170090 0 VAL=3 M V30 22 C 3.564587 -1.927353 -1.226827 0 VAL=3 M V30 23 K 0.493687 -3.291192 -1.138115 0 VAL=3 M V30 24 H 2.273787 1.927151 -1.003918 0 M V30 25 H 2.593411 0.645903 -2.175252 0 M V30 26 H 3.835674 1.098581 -0.991762 0 M V30 27 H 2.227873 0.399449 0.856059 0 M V30 28 H 0.669138 -0.793028 -1.497060 0 M V30 29 H 0.112013 0.493458 -0.395655 0 M V30 30 H 0.370305 -1.157149 0.224030 0 M V30 31 H 2.600429 -1.635569 2.011478 0 M V30 32 H 3.602794 -3.882891 2.101017 0 M V30 33 H 4.009117 -7.359755 0.146391 0 M V30 34 H 1.948875 -5.058274 0.067253 0 M V30 35 H 1.738984 -6.614568 0.904378 0 M V30 36 H 2.380830 -6.922583 -2.006994 0 M V30 37 H 0.010659 -7.772260 -0.509552 0 M V30 38 H 1.425052 -8.637887 -0.496984 0 M V30 39 H 6.089939 -7.800634 -0.117706 0 M V30 40 H 8.683535 -7.669171 0.035998 0 M V30 41 H 6.843825 -3.545521 0.298802 0 M V30 42 H 4.601528 -3.607833 -2.062601 0 M V30 43 H 3.581196 -1.382662 -2.168516 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 22 M V30 13 1 5 6 M V30 14 1 5 31 M V30 15 1 6 7 M V30 16 1 6 32 M V30 17 1 7 8 M V30 18 1 7 21 M V30 19 1 8 9 M V30 20 1 8 16 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 34 M V30 25 1 10 35 M V30 26 1 11 12 M V30 27 1 11 13 M V30 28 1 11 36 M V30 29 1 12 37 M V30 30 1 12 38 M V30 31 1 13 14 M V30 32 1 13 15 M V30 33 1 13 23 M V30 34 1 14 23 M V30 35 1 15 23 M V30 36 1 16 17 M V30 37 1 16 20 M V30 38 1 17 18 M V30 39 1 17 39 M V30 40 1 18 19 M V30 41 1 18 40 M V30 42 1 19 20 M V30 43 1 20 41 M V30 44 1 21 22 M V30 45 1 21 42 M V30 46 1 22 43 M V30 END BOND M V30 END CTAB M END [\V3000]