Datasets:

kjappelbaum

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chemnlp-orbnet-denali

like 0

cc5d077fe120151dcc9042015af953c37d616d189e4689e99f944188c862a4f5

[H]N1C([H])([H])C([H])([H])C(N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])O[K]2O3[K]OP3(O)S2C([H])([H])C1([H])[H]

[XYZ] 38 K2 P1 H19 C9 S1 N2 O4 C 2.975 1.227 -1.160 C 3.497 0.116 -0.241 C 4.813 0.511 0.436 C 2.457 -0.202 0.832 N 3.825 -1.085 -1.032 C 3.064 -2.182 -1.233 O 1.880 -2.259 -0.923 C 3.837 -3.346 -1.826 C 4.863 -3.923 -0.822 N 4.299 -4.985 0.007 C 3.405 -4.472 1.049 C 2.839 -5.584 1.922 S 1.302 -5.047 2.724 P 1.994 -3.402 4.075 O 1.659 -2.107 3.284 O 1.178 -3.608 5.315 O 3.506 -3.630 4.165 K 0.705 -2.653 1.238 K 4.024 -1.687 2.997 H 2.740 2.111 -0.564 H 2.066 0.891 -1.662 H 3.712 1.496 -1.915 H 4.692 1.427 1.020 H 5.595 0.681 -0.305 H 5.134 -0.305 1.102 H 2.463 0.589 1.590 H 2.689 -1.158 1.313 H 1.444 -0.273 0.410 H 4.749 -1.069 -1.440 H 4.371 -3.006 -2.716 H 3.134 -4.131 -2.120 H 5.265 -3.103 -0.189 H 5.689 -4.359 -1.386 H 5.081 -5.457 0.463 H 2.561 -3.972 0.551 H 3.946 -3.730 1.686 H 3.559 -5.891 2.683 H 2.584 -6.448 1.299[\XYZ]

[V2000] ChemNLP 3D 38 40 0 0 0 0 0 0 0 0999 V2000 2.9748 1.2266 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4965 0.1158 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8130 0.5113 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 -0.2023 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 -1.0849 -1.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0637 -2.1818 -1.2325 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8803 -2.2593 -0.9228 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8369 -3.3462 -1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8626 -3.9230 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2987 -4.9846 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4048 -4.4717 1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8389 -5.5840 1.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 -5.0475 2.7237 S 0 0 0 0 0 3 0 0 0 0 0 0 1.9937 -3.4025 4.0755 P 0 0 0 0 0 4 0 0 0 0 0 0 1.6587 -2.1075 3.2841 O 0 0 0 0 0 3 0 0 0 0 0 0 1.1779 -3.6079 5.3154 O 0 0 0 0 0 1 0 0 0 0 0 0 3.5063 -3.6296 4.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7055 -2.6534 1.2378 K 0 0 0 0 0 3 0 0 0 0 0 0 4.0239 -1.6866 2.9973 K 0 0 0 0 0 2 0 0 0 0 0 0 2.7397 2.1112 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 0.8912 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 1.4959 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6916 1.4267 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5954 0.6810 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 -0.3052 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4635 0.5890 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 -1.1584 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4443 -0.2730 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7486 -1.0692 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3705 -3.0061 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -4.1310 -2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2652 -3.1034 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6892 -4.3592 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0806 -5.4567 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 -3.9722 0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 -3.7298 1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 -5.8907 2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -6.4478 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 23 1 0 3 24 1 0 3 25 1 0 4 26 1 0 4 27 1 0 4 28 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 8 1 0 7 18 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 34 1 0 11 12 1 0 11 35 1 0 11 36 1 0 12 13 1 0 12 37 1 0 12 38 1 0 13 14 1 0 13 18 1 0 14 15 1 0 14 16 1 0 14 17 1 0 15 18 1 0 15 19 1 0 17 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 38 40 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.974818 1.226608 -1.159710 0 M V30 2 C 3.496541 0.115760 -0.240515 0 M V30 3 C 4.813044 0.511342 0.436171 0 M V30 4 C 2.456993 -0.202279 0.831814 0 M V30 5 N 3.824766 -1.084892 -1.032033 0 M V30 6 C 3.063658 -2.181834 -1.232502 0 VAL=3 M V30 7 O 1.880257 -2.259273 -0.922818 0 M V30 8 C 3.836949 -3.346201 -1.826023 0 M V30 9 C 4.862575 -3.923009 -0.822265 0 M V30 10 N 4.298712 -4.984621 0.007350 0 M V30 11 C 3.404795 -4.471682 1.049430 0 M V30 12 C 2.838860 -5.583952 1.922156 0 M V30 13 S 1.302321 -5.047495 2.723658 0 VAL=3 M V30 14 P 1.993716 -3.402461 4.075485 0 VAL=4 M V30 15 O 1.658671 -2.107498 3.284111 0 VAL=3 M V30 16 O 1.177943 -3.607904 5.315383 0 VAL=1 M V30 17 O 3.506299 -3.629576 4.164695 0 M V30 18 K 0.705479 -2.653386 1.237844 0 VAL=3 M V30 19 K 4.023949 -1.686643 2.997255 0 VAL=2 M V30 20 H 2.739697 2.111242 -0.564179 0 M V30 21 H 2.066051 0.891203 -1.662382 0 M V30 22 H 3.712030 1.495851 -1.915123 0 M V30 23 H 4.691587 1.426686 1.019710 0 M V30 24 H 5.595420 0.680996 -0.305036 0 M V30 25 H 5.133801 -0.305194 1.101860 0 M V30 26 H 2.463473 0.589022 1.589728 0 M V30 27 H 2.688728 -1.158401 1.313206 0 M V30 28 H 1.444332 -0.273009 0.410294 0 M V30 29 H 4.748584 -1.069249 -1.440161 0 M V30 30 H 4.370528 -3.006077 -2.715836 0 M V30 31 H 3.133954 -4.130969 -2.120085 0 M V30 32 H 5.265192 -3.103411 -0.189440 0 M V30 33 H 5.689180 -4.359240 -1.386083 0 M V30 34 H 5.080649 -5.456658 0.463246 0 M V30 35 H 2.560563 -3.972158 0.551329 0 M V30 36 H 3.946466 -3.729780 1.685685 0 M V30 37 H 3.558996 -5.890717 2.683084 0 M V30 38 H 2.583577 -6.447797 1.299317 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 5 M V30 8 1 3 23 M V30 9 1 3 24 M V30 10 1 3 25 M V30 11 1 4 26 M V30 12 1 4 27 M V30 13 1 4 28 M V30 14 1 5 6 M V30 15 1 5 29 M V30 16 1 6 7 M V30 17 1 6 8 M V30 18 1 7 18 M V30 19 1 8 9 M V30 20 1 8 30 M V30 21 1 8 31 M V30 22 1 9 10 M V30 23 1 9 32 M V30 24 1 9 33 M V30 25 1 10 11 M V30 26 1 10 34 M V30 27 1 11 12 M V30 28 1 11 35 M V30 29 1 11 36 M V30 30 1 12 13 M V30 31 1 12 37 M V30 32 1 12 38 M V30 33 1 13 14 M V30 34 1 13 18 M V30 35 1 14 15 M V30 36 1 14 16 M V30 37 1 14 17 M V30 38 1 15 18 M V30 39 1 15 19 M V30 40 1 17 19 M V30 END BOND M V30 END CTAB M END [\V3000]

6f1c55629a6dec6da82f0ec9ccf91197c8aac2748a42f57aaba9c2f888aebf22

[H]N(C1O[K]2OP(O)(O2)S2[K]N([H])(C([H])([H])C1([H])[H])C([H])([H])C2([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

[XYZ] 38 K2 P1 H19 C9 S1 N2 O4 C 2.431 0.840 -1.007 C 3.753 0.259 -0.503 C 4.914 1.185 -0.881 C 3.705 0.063 1.025 N 4.037 -1.061 -1.114 C 3.112 -2.060 -1.072 O 2.043 -1.955 -0.507 C 3.562 -3.383 -1.646 C 4.292 -4.177 -0.551 N 3.538 -4.087 0.706 C 3.758 -5.216 1.636 C 4.143 -4.727 3.039 S 3.217 -3.293 3.656 P 1.052 -4.028 3.667 O 0.911 -4.509 2.227 O 0.982 -5.033 4.774 O 0.380 -2.672 3.896 K 1.179 -2.147 1.676 K 5.112 -2.318 1.787 H 2.387 1.899 -0.753 H 1.567 0.347 -0.536 H 2.347 0.737 -2.085 H 4.824 2.131 -0.346 H 4.888 1.400 -1.948 H 5.877 0.740 -0.639 H 3.014 0.783 1.492 H 4.702 0.195 1.471 H 3.350 -0.955 1.265 H 4.693 -1.067 -1.882 H 4.214 -3.259 -2.516 H 2.670 -3.941 -1.946 H 5.294 -3.727 -0.387 H 4.418 -5.215 -0.888 H 2.526 -4.104 0.499 H 4.562 -5.861 1.262 H 2.833 -5.804 1.694 H 5.211 -4.447 3.036 H 4.017 -5.553 3.742[\XYZ]

[V2000] ChemNLP 3D 38 40 0 0 0 0 0 0 0 0999 V2000 2.4307 0.8400 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7528 0.2593 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9139 1.1849 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7048 0.0628 1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -1.0609 -1.1136 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 -2.0602 -1.0717 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0427 -1.9549 -0.5071 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 -3.3828 -1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2924 -4.1774 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 -4.0873 0.7056 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7576 -5.2162 1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1432 -4.7273 3.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 -3.2929 3.6557 S 0 0 0 0 0 3 0 0 0 0 0 0 1.0518 -4.0275 3.6672 P 0 0 0 0 0 4 0 0 0 0 0 0 0.9112 -4.5087 2.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 -5.0327 4.7737 O 0 0 0 0 0 1 0 0 0 0 0 0 0.3797 -2.6724 3.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 -2.1466 1.6765 K 0 0 0 0 0 3 0 0 0 0 0 0 5.1122 -2.3183 1.7870 K 0 0 0 0 0 2 0 0 0 0 0 0 2.3871 1.8987 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 0.3473 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 0.7367 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8242 2.1313 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8879 1.3997 -1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 0.7397 -0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 0.7826 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7017 0.1951 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3496 -0.9551 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6926 -1.0672 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2137 -3.2592 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6696 -3.9412 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2938 -3.7268 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4178 -5.2148 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -4.1041 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5621 -5.8607 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8329 -5.8041 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2108 -4.4468 3.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 -5.5528 3.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 23 1 0 3 24 1 0 3 25 1 0 4 26 1 0 4 27 1 0 4 28 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 8 1 0 7 18 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 19 1 0 10 34 1 0 11 12 1 0 11 35 1 0 11 36 1 0 12 13 1 0 12 37 1 0 12 38 1 0 13 14 1 0 13 19 1 0 14 15 1 0 14 16 1 0 14 17 1 0 15 18 1 0 17 18 1 0 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 40 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.430718 0.840042 -1.006691 0 M V30 2 C 3.752775 0.259306 -0.502543 0 M V30 3 C 4.913855 1.184916 -0.881216 0 M V30 4 C 3.704781 0.062821 1.025276 0 M V30 5 N 4.037450 -1.060883 -1.113563 0 M V30 6 C 3.112269 -2.060220 -1.071673 0 VAL=3 M V30 7 O 2.042682 -1.954883 -0.507088 0 M V30 8 C 3.561606 -3.382778 -1.645640 0 M V30 9 C 4.292447 -4.177418 -0.550881 0 M V30 10 N 3.538257 -4.087279 0.705553 0 VAL=4 M V30 11 C 3.757628 -5.216171 1.635604 0 M V30 12 C 4.143197 -4.727281 3.038796 0 M V30 13 S 3.217065 -3.292880 3.655740 0 VAL=3 M V30 14 P 1.051818 -4.027521 3.667166 0 VAL=4 M V30 15 O 0.911234 -4.508708 2.227489 0 M V30 16 O 0.981730 -5.032702 4.773689 0 VAL=1 M V30 17 O 0.379748 -2.672448 3.895993 0 M V30 18 K 1.178862 -2.146601 1.676456 0 VAL=3 M V30 19 K 5.112227 -2.318307 1.787017 0 VAL=2 M V30 20 H 2.387097 1.898655 -0.753244 0 M V30 21 H 1.567458 0.347287 -0.536016 0 M V30 22 H 2.347263 0.736677 -2.084849 0 M V30 23 H 4.824162 2.131264 -0.346364 0 M V30 24 H 4.887904 1.399682 -1.948050 0 M V30 25 H 5.877185 0.739704 -0.638781 0 M V30 26 H 3.014007 0.782592 1.492129 0 M V30 27 H 4.701686 0.195105 1.471254 0 M V30 28 H 3.349636 -0.955086 1.264600 0 M V30 29 H 4.692641 -1.067163 -1.882177 0 M V30 30 H 4.213703 -3.259248 -2.516270 0 M V30 31 H 2.669550 -3.941199 -1.945857 0 M V30 32 H 5.293843 -3.726779 -0.387161 0 M V30 33 H 4.417765 -5.214762 -0.888045 0 M V30 34 H 2.526219 -4.104094 0.499485 0 M V30 35 H 4.562142 -5.860729 1.261594 0 M V30 36 H 2.832892 -5.804089 1.693914 0 M V30 37 H 5.210793 -4.446775 3.035592 0 M V30 38 H 4.016900 -5.552832 3.742083 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 5 M V30 8 1 3 23 M V30 9 1 3 24 M V30 10 1 3 25 M V30 11 1 4 26 M V30 12 1 4 27 M V30 13 1 4 28 M V30 14 1 5 6 M V30 15 1 5 29 M V30 16 1 6 7 M V30 17 1 6 8 M V30 18 1 7 18 M V30 19 1 8 9 M V30 20 1 8 30 M V30 21 1 8 31 M V30 22 1 9 10 M V30 23 1 9 32 M V30 24 1 9 33 M V30 25 1 10 11 M V30 26 1 10 19 M V30 27 1 10 34 M V30 28 1 11 12 M V30 29 1 11 35 M V30 30 1 11 36 M V30 31 1 12 13 M V30 32 1 12 37 M V30 33 1 12 38 M V30 34 1 13 14 M V30 35 1 13 19 M V30 36 1 14 15 M V30 37 1 14 16 M V30 38 1 14 17 M V30 39 1 15 18 M V30 40 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

0b3b20ebdb4c1fedf4fe12761e86e893d88fa0fd74fbfcdc4c75645d1c46216c

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

[XYZ] 20 Li1 H10 C5 S2 N1 O1 O 1.093 1.713 1.035 C 2.401 1.966 0.508 C 3.283 0.720 0.663 C 4.753 1.027 0.981 C 5.006 1.651 2.366 N 4.357 0.895 3.428 C 3.064 1.216 3.781 S 2.075 -0.087 4.204 S 2.591 2.828 3.829 Li 1.017 1.449 2.986 H 0.411 1.949 0.394 H 2.833 2.812 1.064 H 2.319 2.251 -0.549 H 3.240 0.130 -0.257 H 2.864 0.097 1.463 H 5.164 1.701 0.222 H 5.307 0.085 0.917 H 4.624 2.677 2.418 H 6.084 1.680 2.552 H 4.508 -0.108 3.383[\XYZ]

[V2000] ChemNLP 3D 20 18 0 0 0 0 0 0 0 0999 V2000 1.0932 1.7131 1.0352 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 1.9657 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 0.7199 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 1.0269 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 1.6508 2.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3566 0.8954 3.4284 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0636 1.2159 3.7806 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0750 -0.0871 4.2042 S 0 0 0 0 0 1 0 0 0 0 0 0 2.5914 2.8278 3.8291 S 0 0 0 0 0 1 0 0 0 0 0 0 1.0167 1.4493 2.9858 Li 0 0 0 0 0 15 0 0 0 0 0 0 0.4108 1.9487 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8330 2.8122 1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 2.2510 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2403 0.1295 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 0.0965 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1643 1.7009 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 0.0850 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6236 2.6769 2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0843 1.6796 2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 -0.1082 3.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 1 0 2 12 1 0 2 13 1 0 3 4 1 0 3 14 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 9 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 20 18 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.093162 1.713129 1.035216 0 M V30 2 C 2.400638 1.965739 0.508030 0 M V30 3 C 3.282593 0.719911 0.662790 0 M V30 4 C 4.753127 1.026871 0.980540 0 M V30 5 C 5.006019 1.650847 2.366264 0 M V30 6 N 4.356589 0.895399 3.428371 0 M V30 7 C 3.063633 1.215857 3.780558 0 VAL=3 M V30 8 S 2.075032 -0.087112 4.204246 0 VAL=1 M V30 9 S 2.591355 2.827776 3.829085 0 VAL=1 M V30 10 Li 1.016716 1.449276 2.985773 0 VAL=-1 M V30 11 H 0.410807 1.948686 0.393839 0 M V30 12 H 2.833010 2.812200 1.064102 0 M V30 13 H 2.319045 2.250973 -0.549377 0 M V30 14 H 3.240349 0.129520 -0.257000 0 M V30 15 H 2.863660 0.096509 1.463396 0 M V30 16 H 5.164279 1.700884 0.221797 0 M V30 17 H 5.307066 0.085021 0.917097 0 M V30 18 H 4.623603 2.676920 2.417807 0 M V30 19 H 6.084342 1.679608 2.552148 0 M V30 20 H 4.508074 -0.108214 3.383017 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 11 M V30 3 1 2 3 M V30 4 1 2 12 M V30 5 1 2 13 M V30 6 1 3 4 M V30 7 1 3 14 M V30 8 1 3 15 M V30 9 1 4 5 M V30 10 1 4 16 M V30 11 1 4 17 M V30 12 1 5 6 M V30 13 1 5 18 M V30 14 1 5 19 M V30 15 1 6 7 M V30 16 1 6 20 M V30 17 1 7 8 M V30 18 1 7 9 M V30 END BOND M V30 END CTAB M END [\V3000]

afbbbc6649379e7bd980e3ba996eaa85de2a8c7ce0fb60a22799700ca6da554e

[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C1S[Li]S1

[XYZ] 20 Li1 H10 C5 S2 N1 O1 O 2.522 0.920 -0.857 C 2.280 1.621 0.353 C 3.545 2.399 0.715 C 4.742 1.485 1.029 C 4.874 1.144 2.519 N 3.716 0.429 3.029 C 2.708 0.991 3.706 S 1.425 -0.065 4.083 S 2.785 2.648 4.103 Li 1.041 1.806 5.101 H 1.782 0.341 -1.089 H 2.013 0.921 1.163 H 1.448 2.333 0.229 H 3.325 3.038 1.578 H 3.800 3.048 -0.128 H 5.668 1.988 0.734 H 4.663 0.566 0.441 H 4.978 2.061 3.111 H 5.760 0.519 2.675 H 3.632 -0.555 2.812[\XYZ]

[V2000] ChemNLP 3D 20 20 0 0 0 0 0 0 0 0999 V2000 2.5218 0.9198 -0.8566 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2796 1.6206 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 2.3990 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7416 1.4855 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8744 1.1440 2.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7162 0.4291 3.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7084 0.9907 3.7065 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4252 -0.0649 4.0825 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 2.6482 4.1028 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0414 1.8058 5.1007 Li 0 0 0 0 0 2 0 0 0 0 0 0 1.7821 0.3409 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0134 0.9207 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 2.3333 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 3.0384 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 3.0480 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6680 1.9877 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6634 0.5656 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9779 2.0614 3.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7604 0.5195 2.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 -0.5549 2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 1 0 2 12 1 0 2 13 1 0 3 4 1 0 3 14 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 9 1 0 8 10 1 0 9 10 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 20 20 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.521795 0.919802 -0.856562 0 M V30 2 C 2.279646 1.620578 0.352626 0 M V30 3 C 3.545394 2.398963 0.715437 0 M V30 4 C 4.741597 1.485497 1.029235 0 M V30 5 C 4.874434 1.144003 2.518667 0 M V30 6 N 3.716217 0.429096 3.028955 0 M V30 7 C 2.708353 0.990693 3.706481 0 VAL=3 M V30 8 S 1.425190 -0.064907 4.082511 0 M V30 9 S 2.784875 2.648214 4.102785 0 M V30 10 Li 1.041363 1.805754 5.100738 0 VAL=2 M V30 11 H 1.782075 0.340919 -1.089324 0 M V30 12 H 2.013353 0.920667 1.163287 0 M V30 13 H 1.447998 2.333290 0.228587 0 M V30 14 H 3.325097 3.038428 1.577761 0 M V30 15 H 3.800116 3.048005 -0.127708 0 M V30 16 H 5.668048 1.987676 0.733521 0 M V30 17 H 4.663426 0.565612 0.440886 0 M V30 18 H 4.977857 2.061420 3.111454 0 M V30 19 H 5.760441 0.519486 2.675281 0 M V30 20 H 3.632107 -0.554885 2.812400 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 11 M V30 3 1 2 3 M V30 4 1 2 12 M V30 5 1 2 13 M V30 6 1 3 4 M V30 7 1 3 14 M V30 8 1 3 15 M V30 9 1 4 5 M V30 10 1 4 16 M V30 11 1 4 17 M V30 12 1 5 6 M V30 13 1 5 18 M V30 14 1 5 19 M V30 15 1 6 7 M V30 16 1 6 20 M V30 17 1 7 8 M V30 18 1 7 9 M V30 19 1 8 10 M V30 20 1 9 10 M V30 END BOND M V30 END CTAB M END [\V3000]

169c383942ce45dd6355d2fe484b4a8e4262da4c5edba89f50010ceaeaf01285

[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C1S[Li]S1

[XYZ] 20 Li1 H10 C5 S2 N1 O1 O 3.204 2.433 -1.382 C 2.523 1.347 -0.770 C 2.836 1.356 0.727 C 4.308 1.027 1.001 C 4.671 1.215 2.478 N 3.777 0.467 3.350 C 2.820 1.024 4.101 S 1.856 -0.085 4.962 S 2.688 2.721 4.166 Li 0.957 1.872 5.148 H 3.004 2.480 -2.326 H 2.841 0.393 -1.219 H 1.435 1.447 -0.907 H 2.199 0.613 1.218 H 2.599 2.347 1.132 H 4.948 1.686 0.409 H 4.522 0.002 0.687 H 4.575 2.272 2.756 H 5.701 0.892 2.655 H 3.826 -0.542 3.341[\XYZ]

[V2000] ChemNLP 3D 20 20 0 0 0 0 0 0 0 0999 V2000 3.2036 2.4333 -1.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5225 1.3473 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8361 1.3563 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 1.0271 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 1.2149 2.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7769 0.4669 3.3504 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8201 1.0239 4.1009 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8560 -0.0848 4.9621 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6883 2.7207 4.1663 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 1.8720 5.1477 Li 0 0 0 0 0 2 0 0 0 0 0 0 3.0042 2.4804 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8409 0.3929 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 1.4471 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1992 0.6130 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5988 2.3466 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9482 1.6859 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 0.0017 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 2.2718 2.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7011 0.8918 2.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8262 -0.5417 3.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 1 0 2 12 1 0 2 13 1 0 3 4 1 0 3 14 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 9 1 0 8 10 1 0 9 10 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 20 20 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.203635 2.433263 -1.382075 0 M V30 2 C 2.522516 1.347348 -0.769573 0 M V30 3 C 2.836121 1.356278 0.726592 0 M V30 4 C 4.307596 1.027063 1.000844 0 M V30 5 C 4.670948 1.214865 2.477694 0 M V30 6 N 3.776885 0.466949 3.350442 0 M V30 7 C 2.820079 1.023943 4.100858 0 VAL=3 M V30 8 S 1.855951 -0.084788 4.962106 0 M V30 9 S 2.688332 2.720738 4.166330 0 M V30 10 Li 0.956801 1.872033 5.147656 0 VAL=2 M V30 11 H 3.004205 2.480394 -2.325898 0 M V30 12 H 2.840913 0.392880 -1.218868 0 M V30 13 H 1.435238 1.447081 -0.907029 0 M V30 14 H 2.199165 0.613046 1.217841 0 M V30 15 H 2.598820 2.346609 1.132132 0 M V30 16 H 4.948186 1.685935 0.408582 0 M V30 17 H 4.521991 0.001655 0.687356 0 M V30 18 H 4.575364 2.271809 2.756071 0 M V30 19 H 5.701071 0.891820 2.655291 0 M V30 20 H 3.826153 -0.541708 3.341160 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 11 M V30 3 1 2 3 M V30 4 1 2 12 M V30 5 1 2 13 M V30 6 1 3 4 M V30 7 1 3 14 M V30 8 1 3 15 M V30 9 1 4 5 M V30 10 1 4 16 M V30 11 1 4 17 M V30 12 1 5 6 M V30 13 1 5 18 M V30 14 1 5 19 M V30 15 1 6 7 M V30 16 1 6 20 M V30 17 1 7 8 M V30 18 1 7 9 M V30 19 1 8 10 M V30 20 1 9 10 M V30 END BOND M V30 END CTAB M END [\V3000]

3c2b366a6d5f8c178d8837178e3a2028f819bd9e76433f65cf44c8da05a57c2b

[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C1S[Li]S1

[XYZ] 20 Li1 H10 C5 S2 N1 O1 O 2.935 2.694 0.535 C 2.446 1.579 -0.192 C 2.872 0.294 0.523 C 4.373 0.298 0.872 C 4.636 0.400 2.378 N 4.043 1.588 2.966 C 2.922 1.591 3.694 S 2.153 0.107 4.052 S 2.412 3.119 4.246 Li 0.848 1.708 4.707 H 2.712 3.525 0.094 H 2.855 1.581 -1.216 H 1.346 1.613 -0.263 H 2.638 -0.551 -0.131 H 2.279 0.172 1.439 H 4.866 1.133 0.364 H 4.842 -0.624 0.518 H 5.717 0.422 2.560 H 4.208 -0.465 2.900 H 4.399 2.489 2.668[\XYZ]

[V2000] ChemNLP 3D 20 20 0 0 0 0 0 0 0 0999 V2000 2.9349 2.6941 0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 1.5790 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8719 0.2938 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 0.2984 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6363 0.3998 2.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0428 1.5883 2.9664 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 1.5907 3.6940 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1526 0.1068 4.0519 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4116 3.1187 4.2462 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 1.7080 4.7071 Li 0 0 0 0 0 2 0 0 0 0 0 0 2.7116 3.5248 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 1.5809 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3461 1.6129 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6381 -0.5514 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2791 0.1721 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8664 1.1329 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 -0.6242 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7170 0.4216 2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2079 -0.4650 2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3989 2.4887 2.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 11 1 0 2 3 1 0 2 12 1 0 2 13 1 0 3 4 1 0 3 14 1 0 3 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 9 1 0 8 10 1 0 9 10 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 20 20 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.934926 2.694133 0.534756 0 M V30 2 C 2.445969 1.579016 -0.192293 0 M V30 3 C 2.871875 0.293781 0.523292 0 M V30 4 C 4.372628 0.298434 0.871504 0 M V30 5 C 4.636304 0.399818 2.378096 0 M V30 6 N 4.042768 1.588260 2.966402 0 M V30 7 C 2.922352 1.590702 3.693982 0 VAL=3 M V30 8 S 2.152593 0.106817 4.051858 0 M V30 9 S 2.411564 3.118734 4.246179 0 M V30 10 Li 0.847885 1.707999 4.707097 0 VAL=2 M V30 11 H 2.711606 3.524760 0.094082 0 M V30 12 H 2.854874 1.580928 -1.215774 0 M V30 13 H 1.346108 1.612862 -0.263069 0 M V30 14 H 2.638110 -0.551406 -0.130866 0 M V30 15 H 2.279103 0.172150 1.439022 0 M V30 16 H 4.866376 1.132946 0.364463 0 M V30 17 H 4.842326 -0.624158 0.517742 0 M V30 18 H 5.717032 0.421558 2.559575 0 M V30 19 H 4.207923 -0.464969 2.899502 0 M V30 20 H 4.398857 2.488725 2.668202 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 11 M V30 3 1 2 3 M V30 4 1 2 12 M V30 5 1 2 13 M V30 6 1 3 4 M V30 7 1 3 14 M V30 8 1 3 15 M V30 9 1 4 5 M V30 10 1 4 16 M V30 11 1 4 17 M V30 12 1 5 6 M V30 13 1 5 18 M V30 14 1 5 19 M V30 15 1 6 7 M V30 16 1 6 20 M V30 17 1 7 8 M V30 18 1 7 9 M V30 19 1 8 10 M V30 20 1 9 10 M V30 END BOND M V30 END CTAB M END [\V3000]

2afdd6fd2ca34af639e828dd68e72e8ef8ed379a21fd8bc3bdd17660dbfa75d3

[H]C1C(O)C2C([H])C3OC(C(O[K])O[K])C([H])C(O)C3C([H])C2OC1C(O)O

[XYZ] 28 K2 H4 C14 O8 O 2.486 -0.932 0.446 C 2.133 0.155 -0.018 O 1.355 1.015 0.422 C 2.796 0.531 -1.401 C 2.628 1.689 -2.076 C 3.297 1.979 -3.338 O 3.153 3.022 -3.946 C 4.175 0.879 -3.800 C 4.895 0.961 -4.990 C 5.716 -0.095 -5.382 O 6.401 0.016 -6.534 C 7.215 -0.967 -6.955 C 7.971 -0.689 -8.371 O 8.651 -1.650 -8.713 O 7.745 0.408 -8.858 C 7.395 -2.114 -6.249 C 6.726 -2.372 -5.003 O 6.837 -3.373 -4.303 C 5.834 -1.254 -4.590 C 5.103 -1.343 -3.412 C 4.289 -0.291 -3.025 O 3.603 -0.448 -1.851 K 3.962 -2.717 -0.532 K 0.826 3.308 0.285 H 1.957 2.465 -1.680 H 4.814 1.846 -5.611 H 8.070 -2.860 -6.650 H 5.160 -2.244 -2.779[\XYZ]

[V2000] ChemNLP 3D 28 30 0 0 0 0 0 0 0 0999 V2000 2.4862 -0.9318 0.4462 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 0.1546 -0.0181 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3553 1.0150 0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 0.5313 -1.4010 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6284 1.6890 -2.0760 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2972 1.9786 -3.3378 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1533 3.0222 -3.9462 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1752 0.8787 -3.7996 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8955 0.9615 -4.9899 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7160 -0.0953 -5.3815 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4011 0.0156 -6.5335 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2152 -0.9674 -6.9552 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9707 -0.6885 -8.3710 C 0 0 0 0 0 3 0 0 0 0 0 0 8.6513 -1.6505 -8.7126 O 0 0 0 0 0 1 0 0 0 0 0 0 7.7449 0.4084 -8.8580 O 0 0 0 0 0 1 0 0 0 0 0 0 7.3946 -2.1136 -6.2492 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7262 -2.3722 -5.0033 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8366 -3.3734 -4.3030 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8338 -1.2544 -4.5897 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1029 -1.3430 -3.4115 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2886 -0.2912 -3.0254 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6032 -0.4478 -1.8514 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9621 -2.7165 -0.5322 K 0 0 0 0 0 1 0 0 0 0 0 0 0.8260 3.3078 0.2848 K 0 0 0 0 0 1 0 0 0 0 0 0 1.9572 2.4651 -1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8137 1.8463 -5.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0696 -2.8601 -6.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1599 -2.2440 -2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 2 3 1 0 2 4 1 0 3 24 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 19 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 13 15 1 0 16 17 1 0 16 27 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 20 28 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 28 30 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.486166 -0.931823 0.446199 0 M V30 2 C 2.132893 0.154596 -0.018127 0 VAL=3 M V30 3 O 1.355290 1.015003 0.422357 0 M V30 4 C 2.796345 0.531290 -1.401022 0 VAL=3 M V30 5 C 2.628367 1.688976 -2.075953 0 VAL=3 M V30 6 C 3.297219 1.978576 -3.337803 0 VAL=3 M V30 7 O 3.153267 3.022209 -3.946156 0 VAL=1 M V30 8 C 4.175229 0.878707 -3.799570 0 VAL=3 M V30 9 C 4.895475 0.961466 -4.989943 0 VAL=3 M V30 10 C 5.715976 -0.095268 -5.381534 0 VAL=3 M V30 11 O 6.401106 0.015573 -6.533528 0 M V30 12 C 7.215176 -0.967373 -6.955229 0 VAL=3 M V30 13 C 7.970684 -0.688504 -8.371001 0 VAL=3 M V30 14 O 8.651258 -1.650453 -8.712554 0 VAL=1 M V30 15 O 7.744944 0.408447 -8.858002 0 VAL=1 M V30 16 C 7.394593 -2.113585 -6.249152 0 VAL=3 M V30 17 C 6.726151 -2.372204 -5.003340 0 VAL=3 M V30 18 O 6.836611 -3.373375 -4.302954 0 VAL=1 M V30 19 C 5.833826 -1.254367 -4.589738 0 VAL=3 M V30 20 C 5.102873 -1.343020 -3.411520 0 VAL=3 M V30 21 C 4.288637 -0.291215 -3.025415 0 VAL=3 M V30 22 O 3.603175 -0.447808 -1.851423 0 M V30 23 K 3.962086 -2.716505 -0.532224 0 VAL=1 M V30 24 K 0.826018 3.307824 0.284768 0 VAL=1 M V30 25 H 1.957222 2.465073 -1.680396 0 M V30 26 H 4.813739 1.846296 -5.611260 0 M V30 27 H 8.069619 -2.860144 -6.650444 0 M V30 28 H 5.159914 -2.244013 -2.779419 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 2 3 M V30 4 1 2 4 M V30 5 1 3 24 M V30 6 1 4 5 M V30 7 1 4 22 M V30 8 1 5 6 M V30 9 1 5 25 M V30 10 1 6 7 M V30 11 1 6 8 M V30 12 1 8 9 M V30 13 1 8 21 M V30 14 1 9 10 M V30 15 1 9 26 M V30 16 1 10 11 M V30 17 1 10 19 M V30 18 1 11 12 M V30 19 1 12 13 M V30 20 1 12 16 M V30 21 1 13 14 M V30 22 1 13 15 M V30 23 1 16 17 M V30 24 1 16 27 M V30 25 1 17 18 M V30 26 1 17 19 M V30 27 1 19 20 M V30 28 1 20 21 M V30 29 1 20 28 M V30 30 1 21 22 M V30 END BOND M V30 END CTAB M END [\V3000]

67cad8635a419bae5865f0e63d0600f96e1da523fb65f4b6fcbb26d4fa00cea1

[H]C1C(O)C2C([H])C3OC(C4O[K]O4[K])C([H])C(O)C3C([H])C2OC1C(O)O

[XYZ] 28 K2 H4 C14 O8 O 2.589 -1.186 0.513 C 2.339 -0.111 -0.026 O 1.631 0.826 0.436 C 2.930 0.194 -1.432 C 2.554 1.277 -2.151 C 3.203 1.656 -3.395 O 2.968 2.714 -3.957 C 4.178 0.660 -3.870 C 4.819 0.811 -5.098 C 5.751 -0.137 -5.513 O 6.349 0.035 -6.710 C 7.287 -0.827 -7.149 C 7.975 -0.474 -8.573 O 8.520 -1.458 -9.066 O 7.860 0.693 -8.922 C 7.658 -1.910 -6.423 C 7.088 -2.225 -5.139 O 7.388 -3.183 -4.440 C 6.066 -1.240 -4.697 C 5.423 -1.394 -3.473 C 4.484 -0.457 -3.065 O 3.879 -0.643 -1.853 K 0.583 -1.171 1.677 K 1.673 3.269 0.131 H 1.742 1.929 -1.802 H 4.589 1.668 -5.720 H 8.422 -2.565 -6.825 H 5.658 -2.247 -2.844[\XYZ]

[V2000] ChemNLP 3D 28 31 0 0 0 0 0 0 0 0999 V2000 2.5891 -1.1860 0.5133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3385 -0.1114 -0.0262 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6311 0.8259 0.4362 O 0 0 0 0 0 3 0 0 0 0 0 0 2.9297 0.1943 -1.4319 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5539 1.2772 -2.1514 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2033 1.6561 -3.3950 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9675 2.7137 -3.9573 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1781 0.6598 -3.8698 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8191 0.8106 -5.0976 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7514 -0.1367 -5.5132 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3494 0.0345 -6.7097 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2871 -0.8268 -7.1491 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9747 -0.4737 -8.5726 C 0 0 0 0 0 3 0 0 0 0 0 0 8.5201 -1.4582 -9.0661 O 0 0 0 0 0 1 0 0 0 0 0 0 7.8601 0.6930 -8.9218 O 0 0 0 0 0 1 0 0 0 0 0 0 7.6577 -1.9101 -6.4234 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0879 -2.2248 -5.1388 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3883 -3.1834 -4.4398 O 0 0 0 0 0 1 0 0 0 0 0 0 6.0657 -1.2398 -4.6968 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4227 -1.3944 -3.4725 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4836 -0.4574 -3.0654 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8791 -0.6432 -1.8526 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5827 -1.1708 1.6774 K 0 0 0 0 0 2 0 0 0 0 0 0 1.6725 3.2686 0.1313 K 0 0 0 0 0 1 0 0 0 0 0 0 1.7422 1.9287 -1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5888 1.6679 -5.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4217 -2.5652 -6.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6585 -2.2471 -2.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 2 3 1 0 2 4 1 0 3 23 1 0 3 24 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 26 1 0 10 11 1 0 10 19 1 0 11 12 1 0 12 13 1 0 12 16 1 0 13 14 1 0 13 15 1 0 16 17 1 0 16 27 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 20 28 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 28 31 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.589133 -1.186049 0.513281 0 M V30 2 C 2.338534 -0.111404 -0.026169 0 VAL=3 M V30 3 O 1.631087 0.825890 0.436220 0 VAL=3 M V30 4 C 2.929728 0.194301 -1.431943 0 VAL=3 M V30 5 C 2.553929 1.277220 -2.151425 0 VAL=3 M V30 6 C 3.203274 1.656119 -3.394953 0 VAL=3 M V30 7 O 2.967523 2.713668 -3.957328 0 VAL=1 M V30 8 C 4.178110 0.659826 -3.869753 0 VAL=3 M V30 9 C 4.819116 0.810631 -5.097641 0 VAL=3 M V30 10 C 5.751394 -0.136712 -5.513246 0 VAL=3 M V30 11 O 6.349397 0.034505 -6.709662 0 M V30 12 C 7.287073 -0.826794 -7.149072 0 VAL=3 M V30 13 C 7.974662 -0.473654 -8.572556 0 VAL=3 M V30 14 O 8.520087 -1.458237 -9.066076 0 VAL=1 M V30 15 O 7.860131 0.693018 -8.921810 0 VAL=1 M V30 16 C 7.657661 -1.910077 -6.423404 0 VAL=3 M V30 17 C 7.087881 -2.224794 -5.138831 0 VAL=3 M V30 18 O 7.388319 -3.183424 -4.439844 0 VAL=1 M V30 19 C 6.065680 -1.239766 -4.696848 0 VAL=3 M V30 20 C 5.422738 -1.394388 -3.472514 0 VAL=3 M V30 21 C 4.483572 -0.457359 -3.065407 0 VAL=3 M V30 22 O 3.879115 -0.643187 -1.852628 0 M V30 23 K 0.582718 -1.170775 1.677423 0 VAL=2 M V30 24 K 1.672503 3.268607 0.131319 0 VAL=1 M V30 25 H 1.742176 1.928670 -1.801584 0 M V30 26 H 4.588814 1.667873 -5.720125 0 M V30 27 H 8.421688 -2.565204 -6.824816 0 M V30 28 H 5.658473 -2.247145 -2.844133 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 2 3 M V30 4 1 2 4 M V30 5 1 3 23 M V30 6 1 3 24 M V30 7 1 4 5 M V30 8 1 4 22 M V30 9 1 5 6 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 8 M V30 13 1 8 9 M V30 14 1 8 21 M V30 15 1 9 10 M V30 16 1 9 26 M V30 17 1 10 11 M V30 18 1 10 19 M V30 19 1 11 12 M V30 20 1 12 13 M V30 21 1 12 16 M V30 22 1 13 14 M V30 23 1 13 15 M V30 24 1 16 17 M V30 25 1 16 27 M V30 26 1 17 18 M V30 27 1 17 19 M V30 28 1 19 20 M V30 29 1 20 21 M V30 30 1 20 28 M V30 31 1 21 22 M V30 END BOND M V30 END CTAB M END [\V3000]

145d8b82b0a683c92efa669f9ed3824a7e3085fb1adcd14f3b620b4fb0ed1cb6

[H]C1C([H])C(C([H])(C(O)O[Li])C([H])([H])[H])C(I)C([H])C1C([H])([H])C1([H])C(O)C([H])([H])C([H])([H])C1([H])[H]

[XYZ] 36 Li1 H16 C15 I1 O3 C 3.275 -0.950 -1.071 C 2.953 -0.009 0.094 C 1.364 -0.014 0.288 O 0.710 0.215 -0.719 O 0.952 -0.221 1.463 C 3.647 -0.311 1.387 C 4.222 -1.561 1.642 C 4.591 -1.949 2.920 C 4.448 -1.065 3.986 C 4.527 -1.520 5.416 C 3.143 -2.080 5.856 C 3.120 -2.447 7.346 C 2.600 -1.195 8.066 C 1.613 -0.564 7.081 C 2.043 -1.043 5.720 O 1.548 -0.664 4.679 C 4.036 0.235 3.719 C 3.600 0.598 2.453 I 2.668 2.513 2.313 Li 1.171 0.193 3.117 H 2.756 -0.585 -1.959 H 2.916 -1.963 -0.867 H 4.345 -0.983 -1.279 H 3.185 1.019 -0.207 H 4.335 -2.274 0.834 H 4.954 -2.956 3.093 H 4.810 -0.693 6.074 H 5.264 -2.319 5.535 H 2.909 -2.936 5.209 H 4.107 -2.740 7.713 H 2.439 -3.285 7.506 H 3.423 -0.500 8.259 H 2.131 -1.438 9.017 H 1.587 0.529 7.113 H 0.589 -0.917 7.243 H 3.982 0.956 4.528[\XYZ]

[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 3.2752 -0.9497 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 -0.0091 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3637 -0.0136 0.2885 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7100 0.2146 -0.7187 O 0 0 0 0 0 1 0 0 0 0 0 0 0.9522 -0.2214 1.4626 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 -0.3109 1.3870 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2219 -1.5609 1.6424 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5908 -1.9486 2.9195 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4483 -1.0652 3.9856 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5275 -1.5196 5.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1427 -2.0796 5.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 -2.4470 7.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6002 -1.1947 8.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 -0.5635 7.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 -1.0427 5.7201 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5484 -0.6635 4.6789 O 0 0 0 0 0 1 0 0 0 0 0 0 4.0358 0.2349 3.7190 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6000 0.5976 2.4526 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6683 2.5130 2.3132 I 0 0 0 0 0 0 0 0 0 0 0 0 1.1713 0.1930 3.1168 Li 0 0 0 0 0 1 0 0 0 0 0 0 2.7556 -0.5846 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9165 -1.9631 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3454 -0.9829 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1849 1.0194 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 -2.2737 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 -2.9556 3.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8098 -0.6929 6.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2638 -2.3195 5.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 -2.9361 5.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1071 -2.7403 7.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 -3.2847 7.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4234 -0.5001 8.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 -1.4380 9.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 0.5285 7.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5891 -0.9173 7.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 0.9561 4.5279 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 6 1 0 2 24 1 0 3 4 1 0 3 5 1 0 5 20 1 0 6 7 1 0 6 18 1 0 7 8 1 0 7 25 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 27 1 0 10 28 1 0 11 12 1 0 11 15 1 0 11 29 1 0 12 13 1 0 12 30 1 0 12 31 1 0 13 14 1 0 13 32 1 0 13 33 1 0 14 15 1 0 14 34 1 0 14 35 1 0 15 16 1 0 17 18 1 0 17 36 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 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.275159 -0.949749 -1.070646 0 M V30 2 C 2.952580 -0.009060 0.094276 0 M V30 3 C 1.363675 -0.013625 0.288462 0 VAL=3 M V30 4 O 0.710048 0.214578 -0.718693 0 VAL=1 M V30 5 O 0.952187 -0.221435 1.462593 0 M V30 6 C 3.646957 -0.310861 1.386957 0 VAL=3 M V30 7 C 4.221904 -1.560915 1.642425 0 VAL=3 M V30 8 C 4.590820 -1.948559 2.919502 0 VAL=3 M V30 9 C 4.448274 -1.065181 3.985587 0 VAL=3 M V30 10 C 4.527496 -1.519628 5.415982 0 M V30 11 C 3.142651 -2.079572 5.855849 0 M V30 12 C 3.120321 -2.446978 7.346386 0 M V30 13 C 2.600227 -1.194709 8.065934 0 M V30 14 C 1.613294 -0.563531 7.081017 0 M V30 15 C 2.042566 -1.042733 5.720080 0 VAL=3 M V30 16 O 1.548411 -0.663548 4.678941 0 VAL=1 M V30 17 C 4.035823 0.234851 3.719020 0 VAL=3 M V30 18 C 3.600042 0.597649 2.452627 0 VAL=3 M V30 19 I 2.668346 2.512995 2.313166 0 M V30 20 Li 1.171301 0.192977 3.116833 0 VAL=1 M V30 21 H 2.755648 -0.584574 -1.959321 0 M V30 22 H 2.916450 -1.963098 -0.867436 0 M V30 23 H 4.345441 -0.982907 -1.278638 0 M V30 24 H 3.184945 1.019394 -0.207051 0 M V30 25 H 4.335335 -2.273697 0.834430 0 M V30 26 H 4.954352 -2.955598 3.092598 0 M V30 27 H 4.809795 -0.692875 6.074470 0 M V30 28 H 5.263795 -2.319477 5.535288 0 M V30 29 H 2.909490 -2.936146 5.209093 0 M V30 30 H 4.107117 -2.740308 7.712609 0 M V30 31 H 2.438758 -3.284725 7.505676 0 M V30 32 H 3.423421 -0.500097 8.258927 0 M V30 33 H 2.130810 -1.437994 9.017385 0 M V30 34 H 1.586546 0.528503 7.113064 0 M V30 35 H 0.589140 -0.917288 7.242758 0 M V30 36 H 3.981572 0.956120 4.527851 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 6 M V30 7 1 2 24 M V30 8 1 3 4 M V30 9 1 3 5 M V30 10 1 5 20 M V30 11 1 6 7 M V30 12 1 6 18 M V30 13 1 7 8 M V30 14 1 7 25 M V30 15 1 8 9 M V30 16 1 8 26 M V30 17 1 9 10 M V30 18 1 9 17 M V30 19 1 10 11 M V30 20 1 10 27 M V30 21 1 10 28 M V30 22 1 11 12 M V30 23 1 11 15 M V30 24 1 11 29 M V30 25 1 12 13 M V30 26 1 12 30 M V30 27 1 12 31 M V30 28 1 13 14 M V30 29 1 13 32 M V30 30 1 13 33 M V30 31 1 14 15 M V30 32 1 14 34 M V30 33 1 14 35 M V30 34 1 15 16 M V30 35 1 17 18 M V30 36 1 17 36 M V30 37 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

7b888f9690cc11287dd86696aa1b963561f3d0181629221ff330c7c52cfcd244

[H]C1C([H])C(C([H])(C(O)O)C([H])([H])[H])C(I)C([H])C1C([H])([H])C1([H])C(O)C([H])([H])C([H])([H])C1([H])[H].[Li]

[XYZ] 36 Li1 H16 C15 I1 O3 C 0.934 -1.267 -0.202 C 2.391 -0.828 -0.020 C 2.667 0.515 -0.732 O 1.805 0.978 -1.510 O 3.714 1.130 -0.431 C 2.775 -0.746 1.440 C 3.575 -1.767 1.957 C 3.971 -1.795 3.284 C 3.567 -0.785 4.149 C 3.938 -0.804 5.608 C 2.745 -1.285 6.465 C 2.410 -2.767 6.262 C 3.214 -3.513 7.340 C 3.271 -2.549 8.526 C 3.134 -1.167 7.931 O 3.315 -0.131 8.513 C 2.774 0.242 3.647 C 2.389 0.274 2.313 I 1.182 1.965 1.795 Li 2.462 2.462 -0.580 H 0.695 -1.305 -1.264 H 0.256 -0.561 0.280 H 0.778 -2.254 0.232 H 3.039 -1.572 -0.504 H 3.899 -2.562 1.293 H 4.608 -2.599 3.638 H 4.219 0.200 5.940 H 4.793 -1.466 5.771 H 1.886 -0.637 6.262 H 2.669 -3.115 5.259 H 1.339 -2.931 6.411 H 4.225 -3.721 6.977 H 2.749 -4.465 7.604 H 4.186 -2.627 9.114 H 2.428 -2.699 9.207 H 2.454 1.040 4.309[\XYZ]

[V2000] ChemNLP 3D 36 36 0 0 0 0 0 0 0 0999 V2000 0.9344 -1.2666 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -0.8284 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6670 0.5148 -0.7322 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8050 0.9777 -1.5096 O 0 0 0 0 0 1 0 0 0 0 0 0 3.7135 1.1299 -0.4311 O 0 0 0 0 0 1 0 0 0 0 0 0 2.7749 -0.7459 1.4400 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5747 -1.7671 1.9571 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9707 -1.7951 3.2841 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5670 -0.7845 4.1492 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9379 -0.8039 5.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 -1.2849 6.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4104 -2.7672 6.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 -3.5134 7.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 -2.5489 8.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1341 -1.1668 7.9313 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3149 -0.1311 8.5132 O 0 0 0 0 0 1 0 0 0 0 0 0 2.7735 0.2424 3.6470 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3893 0.2742 2.3127 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1821 1.9654 1.7954 I 0 0 0 0 0 0 0 0 0 0 0 0 2.4622 2.4622 -0.5801 Li 0 0 0 0 0 15 0 0 0 0 0 0 0.6947 -1.3049 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 -0.5607 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -2.2543 0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0387 -1.5716 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8986 -2.5617 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6076 -2.5989 3.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 0.2005 5.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7934 -1.4660 5.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 -0.6373 6.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6687 -3.1154 5.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3393 -2.9315 6.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2247 -3.7214 6.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7491 -4.4647 7.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1864 -2.6272 9.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4282 -2.6991 9.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4544 1.0399 4.3086 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 6 1 0 2 24 1 0 3 4 1 0 3 5 1 0 6 7 1 0 6 18 1 0 7 8 1 0 7 25 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 27 1 0 10 28 1 0 11 12 1 0 11 15 1 0 11 29 1 0 12 13 1 0 12 30 1 0 12 31 1 0 13 14 1 0 13 32 1 0 13 33 1 0 14 15 1 0 14 34 1 0 14 35 1 0 15 16 1 0 17 18 1 0 17 36 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 36 36 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.934449 -1.266573 -0.201586 0 M V30 2 C 2.391047 -0.828366 -0.020080 0 M V30 3 C 2.666996 0.514850 -0.732234 0 VAL=3 M V30 4 O 1.805023 0.977730 -1.509614 0 VAL=1 M V30 5 O 3.713532 1.129927 -0.431052 0 VAL=1 M V30 6 C 2.774881 -0.745894 1.440041 0 VAL=3 M V30 7 C 3.574678 -1.767061 1.957074 0 VAL=3 M V30 8 C 3.970667 -1.795133 3.284066 0 VAL=3 M V30 9 C 3.567004 -0.784507 4.149235 0 VAL=3 M V30 10 C 3.937939 -0.803928 5.607699 0 M V30 11 C 2.744956 -1.284905 6.464795 0 M V30 12 C 2.410423 -2.767181 6.262334 0 M V30 13 C 3.213518 -3.513394 7.339928 0 M V30 14 C 3.270831 -2.548875 8.526158 0 M V30 15 C 3.134096 -1.166811 7.931311 0 VAL=3 M V30 16 O 3.314901 -0.131102 8.513237 0 VAL=1 M V30 17 C 2.773526 0.242354 3.646996 0 VAL=3 M V30 18 C 2.389325 0.274205 2.312748 0 VAL=3 M V30 19 I 1.182111 1.965381 1.795381 0 M V30 20 Li 2.462179 2.462250 -0.580140 0 VAL=-1 M V30 21 H 0.694687 -1.304938 -1.264413 0 M V30 22 H 0.255572 -0.560734 0.280392 0 M V30 23 H 0.778033 -2.254274 0.231903 0 M V30 24 H 3.038681 -1.571565 -0.503509 0 M V30 25 H 3.898593 -2.561727 1.293226 0 M V30 26 H 4.607622 -2.598881 3.638032 0 M V30 27 H 4.218933 0.200488 5.939851 0 M V30 28 H 4.793363 -1.466009 5.771408 0 M V30 29 H 1.885670 -0.637262 6.261913 0 M V30 30 H 2.668670 -3.115411 5.259279 0 M V30 31 H 1.339264 -2.931485 6.411112 0 M V30 32 H 4.224696 -3.721403 6.977474 0 M V30 33 H 2.749120 -4.464718 7.604187 0 M V30 34 H 4.186392 -2.627220 9.114422 0 M V30 35 H 2.428199 -2.699087 9.207067 0 M V30 36 H 2.454367 1.039898 4.308637 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 6 M V30 7 1 2 24 M V30 8 1 3 4 M V30 9 1 3 5 M V30 10 1 6 7 M V30 11 1 6 18 M V30 12 1 7 8 M V30 13 1 7 25 M V30 14 1 8 9 M V30 15 1 8 26 M V30 16 1 9 10 M V30 17 1 9 17 M V30 18 1 10 11 M V30 19 1 10 27 M V30 20 1 10 28 M V30 21 1 11 12 M V30 22 1 11 15 M V30 23 1 11 29 M V30 24 1 12 13 M V30 25 1 12 30 M V30 26 1 12 31 M V30 27 1 13 14 M V30 28 1 13 32 M V30 29 1 13 33 M V30 30 1 14 15 M V30 31 1 14 34 M V30 32 1 14 35 M V30 33 1 15 16 M V30 34 1 17 18 M V30 35 1 17 36 M V30 36 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

3d10aab3db14cdee1aeab9426a0893c982091cad4d767ad5ec52a36e9cf69eb3

[H]C1C([H])C(C([H])(C(O)O)C([H])([H])[H])C(I)C([H])C1C([H])([H])C1([H])C(O)C([H])([H])C([H])([H])C1([H])[H].[Li]

[XYZ] 36 Li1 H16 C15 I1 O3 C 4.338 1.051 0.646 C 2.840 0.788 0.831 C 2.265 0.059 -0.393 O 2.984 -0.764 -1.016 O 1.080 0.300 -0.728 C 2.594 -0.039 2.073 C 2.963 -1.383 2.077 C 2.795 -2.177 3.200 C 2.254 -1.635 4.362 C 2.086 -2.476 5.604 C 3.236 -2.281 6.617 C 4.640 -2.519 6.044 C 5.208 -1.125 5.732 C 4.561 -0.191 6.756 C 3.251 -0.850 7.131 O 2.361 -0.332 7.751 C 1.876 -0.296 4.360 C 2.038 0.503 3.234 I 1.414 2.525 3.369 Li 1.448 -0.995 -1.894 H 4.501 1.693 -0.220 H 4.869 0.111 0.492 H 4.746 1.543 1.529 H 2.305 1.741 0.932 H 3.392 -1.819 1.179 H 3.080 -3.223 3.164 H 2.039 -3.534 5.333 H 1.150 -2.213 6.106 H 3.036 -2.943 7.467 H 4.621 -3.149 5.152 H 5.263 -3.016 6.792 H 4.921 -0.823 4.720 H 6.297 -1.113 5.794 H 4.395 0.820 6.381 H 5.163 -0.113 7.666 H 1.441 0.137 5.254[\XYZ]

[V2000] ChemNLP 3D 36 36 0 0 0 0 0 0 0 0999 V2000 4.3381 1.0509 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 0.7877 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 0.0585 -0.3932 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9843 -0.7636 -1.0158 O 0 0 0 0 0 1 0 0 0 0 0 0 1.0798 0.3003 -0.7278 O 0 0 0 0 0 1 0 0 0 0 0 0 2.5943 -0.0387 2.0734 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9632 -1.3832 2.0771 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7950 -2.1772 3.1997 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2536 -1.6355 4.3623 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0858 -2.4756 5.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 -2.2811 6.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6401 -2.5188 6.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 -1.1249 5.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5608 -0.1909 6.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2511 -0.8497 7.1305 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3610 -0.3318 7.7514 O 0 0 0 0 0 1 0 0 0 0 0 0 1.8757 -0.2962 4.3602 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0377 0.5029 3.2339 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4145 2.5247 3.3686 I 0 0 0 0 0 0 0 0 0 0 0 0 1.4478 -0.9948 -1.8944 Li 0 0 0 0 0 15 0 0 0 0 0 0 4.5007 1.6926 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8691 0.1111 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7465 1.5432 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 1.7414 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 -1.8195 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0803 -3.2227 3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 -3.5343 5.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -2.2130 6.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 -2.9425 7.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 -3.1487 5.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2631 -3.0156 6.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9214 -0.8228 4.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2974 -1.1128 5.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3948 0.8201 6.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1635 -0.1129 7.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4415 0.1367 5.2536 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 6 1 0 2 24 1 0 3 4 1 0 3 5 1 0 6 7 1 0 6 18 1 0 7 8 1 0 7 25 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 27 1 0 10 28 1 0 11 12 1 0 11 15 1 0 11 29 1 0 12 13 1 0 12 30 1 0 12 31 1 0 13 14 1 0 13 32 1 0 13 33 1 0 14 15 1 0 14 34 1 0 14 35 1 0 15 16 1 0 17 18 1 0 17 36 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 36 36 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.338148 1.050859 0.645932 0 M V30 2 C 2.840018 0.787678 0.830931 0 M V30 3 C 2.264952 0.058548 -0.393166 0 VAL=3 M V30 4 O 2.984330 -0.763622 -1.015848 0 VAL=1 M V30 5 O 1.079823 0.300274 -0.727828 0 VAL=1 M V30 6 C 2.594311 -0.038745 2.073371 0 VAL=3 M V30 7 C 2.963167 -1.383196 2.077071 0 VAL=3 M V30 8 C 2.794992 -2.177212 3.199659 0 VAL=3 M V30 9 C 2.253585 -1.635456 4.362343 0 VAL=3 M V30 10 C 2.085765 -2.475621 5.603506 0 M V30 11 C 3.236476 -2.281079 6.617238 0 M V30 12 C 4.640061 -2.518793 6.044298 0 M V30 13 C 5.207941 -1.124879 5.732359 0 M V30 14 C 4.560802 -0.190910 6.756071 0 M V30 15 C 3.251103 -0.849678 7.130536 0 VAL=3 M V30 16 O 2.361046 -0.331836 7.751448 0 VAL=1 M V30 17 C 1.875698 -0.296169 4.360245 0 VAL=3 M V30 18 C 2.037660 0.502912 3.233932 0 VAL=3 M V30 19 I 1.414453 2.524703 3.368575 0 M V30 20 Li 1.447753 -0.994812 -1.894376 0 VAL=-1 M V30 21 H 4.500658 1.692640 -0.219957 0 M V30 22 H 4.869134 0.111064 0.491836 0 M V30 23 H 4.746456 1.543190 1.528661 0 M V30 24 H 2.305214 1.741437 0.932401 0 M V30 25 H 3.391984 -1.819478 1.178634 0 M V30 26 H 3.080309 -3.222712 3.164206 0 M V30 27 H 2.039016 -3.534306 5.332694 0 M V30 28 H 1.150210 -2.213038 6.106323 0 M V30 29 H 3.035519 -2.942535 7.467046 0 M V30 30 H 4.621031 -3.148693 5.152483 0 M V30 31 H 5.263093 -3.015646 6.792399 0 M V30 32 H 4.921425 -0.822822 4.720331 0 M V30 33 H 6.297355 -1.112827 5.793995 0 M V30 34 H 4.394801 0.820064 6.380987 0 M V30 35 H 5.163466 -0.112863 7.666001 0 M V30 36 H 1.441469 0.136658 5.253563 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 6 M V30 7 1 2 24 M V30 8 1 3 4 M V30 9 1 3 5 M V30 10 1 6 7 M V30 11 1 6 18 M V30 12 1 7 8 M V30 13 1 7 25 M V30 14 1 8 9 M V30 15 1 8 26 M V30 16 1 9 10 M V30 17 1 9 17 M V30 18 1 10 11 M V30 19 1 10 27 M V30 20 1 10 28 M V30 21 1 11 12 M V30 22 1 11 15 M V30 23 1 11 29 M V30 24 1 12 13 M V30 25 1 12 30 M V30 26 1 12 31 M V30 27 1 13 14 M V30 28 1 13 32 M V30 29 1 13 33 M V30 30 1 14 15 M V30 31 1 14 34 M V30 32 1 14 35 M V30 33 1 15 16 M V30 34 1 17 18 M V30 35 1 17 36 M V30 36 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

f09af75ade7a2620f42de8d04428f7adfacfb8b1dea0d8dbef77967e1f605385

[H]C1C([H])C(C([H])(C(O)O)C([H])([H])[H])C(I)C([H])C1C([H])([H])C1([H])C(O)C([H])([H])C([H])([H])C1([H])[H].[Li]

[XYZ] 36 Li1 H16 C15 I1 O3 C 3.432 1.776 -0.338 C 2.330 0.952 0.336 C 1.910 -0.225 -0.556 O 0.882 -0.876 -0.251 O 2.624 -0.525 -1.546 C 2.792 0.457 1.688 C 3.433 -0.774 1.801 C 3.875 -1.252 3.025 C 3.705 -0.488 4.174 C 4.164 -0.998 5.517 C 2.978 -1.179 6.489 C 1.932 -2.190 6.002 C 2.302 -3.521 6.676 C 2.926 -3.129 8.016 C 3.505 -1.749 7.798 O 4.270 -1.186 8.534 C 3.092 0.757 4.064 C 2.634 1.231 2.841 I 1.709 3.136 2.800 Li 1.736 -2.053 -1.313 H 3.110 2.086 -1.332 H 4.342 1.182 -0.437 H 3.653 2.663 0.257 H 1.443 1.583 0.485 H 3.594 -1.386 0.912 H 4.364 -2.219 3.077 H 4.873 -0.293 5.964 H 4.680 -1.956 5.393 H 2.531 -0.198 6.684 H 1.927 -2.282 4.914 H 0.935 -1.870 6.317 H 3.037 -4.057 6.068 H 1.430 -4.167 6.796 H 3.693 -3.824 8.364 H 2.172 -3.049 8.806 H 2.966 1.374 4.947[\XYZ]

[V2000] ChemNLP 3D 36 36 0 0 0 0 0 0 0 0999 V2000 3.4323 1.7759 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 0.9522 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9104 -0.2246 -0.5564 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8823 -0.8761 -0.2514 O 0 0 0 0 0 1 0 0 0 0 0 0 2.6242 -0.5250 -1.5461 O 0 0 0 0 0 1 0 0 0 0 0 0 2.7922 0.4573 1.6878 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4327 -0.7743 1.8012 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8755 -1.2523 3.0246 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7051 -0.4878 4.1745 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1637 -0.9983 5.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9780 -1.1791 6.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 -2.1899 6.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -3.5211 6.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 -3.1290 8.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5054 -1.7494 7.7975 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2698 -1.1861 8.5343 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0916 0.7571 4.0641 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6337 1.2305 2.8410 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7091 3.1361 2.8003 I 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -2.0532 -1.3128 Li 0 0 0 0 0 15 0 0 0 0 0 0 3.1098 2.0859 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 1.1825 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6531 2.6628 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4426 1.5827 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5939 -1.3858 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3642 -2.2188 3.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8726 -0.2934 5.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6797 -1.9557 5.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 -0.1985 6.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9266 -2.2817 4.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 -1.8698 6.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 -4.0574 6.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 -4.1668 6.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6926 -3.8241 8.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 -3.0495 8.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9663 1.3743 4.9469 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 6 1 0 2 24 1 0 3 4 1 0 3 5 1 0 6 7 1 0 6 18 1 0 7 8 1 0 7 25 1 0 8 9 1 0 8 26 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 27 1 0 10 28 1 0 11 12 1 0 11 15 1 0 11 29 1 0 12 13 1 0 12 30 1 0 12 31 1 0 13 14 1 0 13 32 1 0 13 33 1 0 14 15 1 0 14 34 1 0 14 35 1 0 15 16 1 0 17 18 1 0 17 36 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 36 36 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.432277 1.775923 -0.337851 0 M V30 2 C 2.329947 0.952168 0.335516 0 M V30 3 C 1.910395 -0.224649 -0.556429 0 VAL=3 M V30 4 O 0.882278 -0.876084 -0.251378 0 VAL=1 M V30 5 O 2.624228 -0.525037 -1.546109 0 VAL=1 M V30 6 C 2.792243 0.457321 1.687829 0 VAL=3 M V30 7 C 3.432696 -0.774315 1.801165 0 VAL=3 M V30 8 C 3.875489 -1.252278 3.024574 0 VAL=3 M V30 9 C 3.705119 -0.487778 4.174473 0 VAL=3 M V30 10 C 4.163728 -0.998321 5.516918 0 M V30 11 C 2.977995 -1.179082 6.488847 0 M V30 12 C 1.932209 -2.189920 6.002116 0 M V30 13 C 2.301809 -3.521141 6.675737 0 M V30 14 C 2.925824 -3.128991 8.016405 0 M V30 15 C 3.505355 -1.749355 7.797514 0 VAL=3 M V30 16 O 4.269760 -1.186066 8.534331 0 VAL=1 M V30 17 C 3.091558 0.757142 4.064101 0 VAL=3 M V30 18 C 2.633700 1.230504 2.841047 0 VAL=3 M V30 19 I 1.709127 3.136149 2.800271 0 M V30 20 Li 1.736347 -2.053224 -1.312782 0 VAL=-1 M V30 21 H 3.109849 2.085948 -1.331744 0 M V30 22 H 4.341883 1.182481 -0.436653 0 M V30 23 H 3.653102 2.662796 0.256825 0 M V30 24 H 1.442580 1.582694 0.484563 0 M V30 25 H 3.593889 -1.385814 0.911647 0 M V30 26 H 4.364182 -2.218850 3.076901 0 M V30 27 H 4.872625 -0.293359 5.964225 0 M V30 28 H 4.679691 -1.955715 5.393367 0 M V30 29 H 2.531227 -0.198473 6.684385 0 M V30 30 H 1.926589 -2.281693 4.913740 0 M V30 31 H 0.935202 -1.869810 6.317392 0 M V30 32 H 3.037181 -4.057448 6.068318 0 M V30 33 H 1.430062 -4.166764 6.796151 0 M V30 34 H 3.692586 -3.824079 8.363642 0 M V30 35 H 2.172320 -3.049468 8.806487 0 M V30 36 H 2.966299 1.374274 4.946896 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 6 M V30 7 1 2 24 M V30 8 1 3 4 M V30 9 1 3 5 M V30 10 1 6 7 M V30 11 1 6 18 M V30 12 1 7 8 M V30 13 1 7 25 M V30 14 1 8 9 M V30 15 1 8 26 M V30 16 1 9 10 M V30 17 1 9 17 M V30 18 1 10 11 M V30 19 1 10 27 M V30 20 1 10 28 M V30 21 1 11 12 M V30 22 1 11 15 M V30 23 1 11 29 M V30 24 1 12 13 M V30 25 1 12 30 M V30 26 1 12 31 M V30 27 1 13 14 M V30 28 1 13 32 M V30 29 1 13 33 M V30 30 1 14 15 M V30 31 1 14 34 M V30 32 1 14 35 M V30 33 1 15 16 M V30 34 1 17 18 M V30 35 1 17 36 M V30 36 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

85311adf3231d519e343c3f263c0a2accb2fb5266f416e9f8e518a3ef4c3c564

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

[XYZ] 25 Li1 H8 C10 N3 O3 C 1.332 -0.011 -0.063 N 2.781 0.091 0.013 C 3.494 0.082 1.170 C 4.834 0.508 1.130 C 5.620 0.490 2.261 C 5.107 0.060 3.486 C 3.796 -0.367 3.550 N 3.258 -0.857 4.765 C 1.976 -0.591 5.128 O 1.325 -1.407 5.780 C 1.313 0.813 4.740 O 0.065 0.737 4.709 O 2.065 1.750 4.541 C 2.972 -0.393 2.396 C 1.682 -0.941 2.554 N 0.667 -1.435 2.808 Li -0.104 -1.042 4.595 H 1.019 0.298 -1.061 H 0.859 0.637 0.681 H 1.015 -1.043 0.099 H 3.230 0.518 -0.784 H 5.243 0.855 0.188 H 6.647 0.830 2.201 H 5.723 0.070 4.374 H 3.659 -1.711 5.139[\XYZ]

[V2000] ChemNLP 3D 25 24 0 0 0 0 0 0 0 0999 V2000 1.3318 -0.0109 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 0.0911 0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4936 0.0825 1.1702 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8343 0.5081 1.1296 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6203 0.4905 2.2606 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1068 0.0604 3.4860 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7960 -0.3672 3.5500 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2578 -0.8572 4.7655 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 -0.5912 5.1281 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3251 -1.4071 5.7802 O 0 0 0 0 0 1 0 0 0 0 0 0 1.3132 0.8129 4.7397 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0650 0.7367 4.7092 O 0 0 0 0 0 1 0 0 0 0 0 0 2.0645 1.7501 4.5410 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9724 -0.3927 2.3961 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6823 -0.9409 2.5542 C 0 0 0 0 0 2 0 0 0 0 0 0 0.6674 -1.4352 2.8081 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.1039 -1.0416 4.5951 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.0193 0.2985 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 0.6374 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 -1.0428 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2305 0.5182 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2427 0.8555 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6472 0.8297 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7231 0.0705 4.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6594 -1.7111 5.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 23 1 0 6 7 1 0 6 24 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 25 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 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 25 24 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.331838 -0.010917 -0.063488 0 M V30 2 N 2.780709 0.091144 0.012563 0 M V30 3 C 3.493587 0.082474 1.170221 0 VAL=3 M V30 4 C 4.834293 0.508141 1.129614 0 VAL=3 M V30 5 C 5.620280 0.490498 2.260592 0 VAL=3 M V30 6 C 5.106755 0.060361 3.485993 0 VAL=3 M V30 7 C 3.796025 -0.367179 3.549998 0 VAL=3 M V30 8 N 3.257769 -0.857185 4.765493 0 M V30 9 C 1.976317 -0.591234 5.128121 0 VAL=3 M V30 10 O 1.325094 -1.407137 5.780174 0 VAL=1 M V30 11 C 1.313188 0.812893 4.739671 0 VAL=3 M V30 12 O 0.064982 0.736711 4.709248 0 VAL=1 M V30 13 O 2.064536 1.750062 4.541022 0 VAL=1 M V30 14 C 2.972422 -0.392698 2.396090 0 VAL=3 M V30 15 C 1.682322 -0.940856 2.554188 0 VAL=2 M V30 16 N 0.667353 -1.435224 2.808145 0 VAL=1 M V30 17 Li -0.103881 -1.041617 4.595126 0 VAL=-1 M V30 18 H 1.019269 0.298496 -1.060874 0 M V30 19 H 0.858967 0.637393 0.680544 0 M V30 20 H 1.014590 -1.042827 0.099001 0 M V30 21 H 3.230473 0.518200 -0.784385 0 M V30 22 H 5.242655 0.855451 0.187549 0 M V30 23 H 6.647243 0.829655 2.201217 0 M V30 24 H 5.723135 0.070479 4.374337 0 M V30 25 H 3.659379 -1.711086 5.139239 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 1 20 M V30 5 1 2 3 M V30 6 1 2 21 M V30 7 1 3 4 M V30 8 1 3 14 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 24 M V30 15 1 7 8 M V30 16 1 7 14 M V30 17 1 8 9 M V30 18 1 8 25 M V30 19 1 9 10 M V30 20 1 9 11 M V30 21 1 11 12 M V30 22 1 11 13 M V30 23 1 14 15 M V30 24 1 15 16 M V30 END BOND M V30 END CTAB M END [\V3000]

4a549205875b4778515b636f62c0666bcf54dc8c7b878fa740fc4d85810785cf

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

[XYZ] 25 Li1 H8 C10 N3 O3 C 1.351 0.445 -0.005 N 2.780 0.148 0.014 C 3.504 0.045 1.175 C 4.845 0.458 1.154 C 5.611 0.409 2.301 C 5.075 -0.064 3.497 C 3.758 -0.498 3.544 N 3.268 -0.981 4.783 C 2.279 -0.432 5.579 O 2.290 -0.633 6.774 C 1.110 0.314 4.866 O -0.040 -0.068 5.182 O 1.351 1.153 3.978 C 2.973 -0.504 2.369 C 1.659 -1.014 2.435 N 0.588 -1.422 2.530 Li -0.217 0.133 3.386 H 1.152 1.108 -0.846 H 1.049 0.958 0.918 H 0.762 -0.467 -0.142 H 3.289 0.592 -0.744 H 5.256 0.861 0.238 H 6.634 0.768 2.274 H 5.678 -0.045 4.395 H 3.964 -1.462 5.352[\XYZ]

[V2000] ChemNLP 3D 25 24 0 0 0 0 0 0 0 0999 V2000 1.3508 0.4453 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7798 0.1478 0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5039 0.0447 1.1748 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8448 0.4580 1.1539 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6105 0.4092 2.3006 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0751 -0.0642 3.4970 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7576 -0.4981 3.5444 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2683 -0.9814 4.7828 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2789 -0.4316 5.5791 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2902 -0.6332 6.7736 O 0 0 0 0 0 1 0 0 0 0 0 0 1.1101 0.3142 4.8665 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0403 -0.0676 5.1823 O 0 0 0 0 0 1 0 0 0 0 0 0 1.3511 1.1526 3.9781 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9727 -0.5039 2.3689 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6594 -1.0136 2.4348 C 0 0 0 0 0 2 0 0 0 0 0 0 0.5878 -1.4224 2.5302 N 0 0 0 0 0 1 0 0 0 0 0 0 -0.2173 0.1326 3.3860 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.1522 1.1084 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 0.9581 0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7623 -0.4671 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2893 0.5920 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2558 0.8614 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6345 0.7676 2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6785 -0.0452 4.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9636 -1.4617 5.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 23 1 0 6 7 1 0 6 24 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 25 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 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 25 24 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.350808 0.445273 -0.004557 0 M V30 2 N 2.779850 0.147751 0.014384 0 M V30 3 C 3.503879 0.044700 1.174768 0 VAL=3 M V30 4 C 4.844821 0.457984 1.153899 0 VAL=3 M V30 5 C 5.610542 0.409181 2.300633 0 VAL=3 M V30 6 C 5.075117 -0.064181 3.496974 0 VAL=3 M V30 7 C 3.757621 -0.498069 3.544357 0 VAL=3 M V30 8 N 3.268338 -0.981430 4.782762 0 M V30 9 C 2.278875 -0.431586 5.579095 0 VAL=3 M V30 10 O 2.290186 -0.633220 6.773557 0 VAL=1 M V30 11 C 1.110075 0.314152 4.866486 0 VAL=3 M V30 12 O -0.040282 -0.067625 5.182341 0 VAL=1 M V30 13 O 1.351101 1.152629 3.978065 0 VAL=1 M V30 14 C 2.972682 -0.503924 2.368912 0 VAL=3 M V30 15 C 1.659446 -1.013598 2.434847 0 VAL=2 M V30 16 N 0.587826 -1.422426 2.530213 0 VAL=1 M V30 17 Li -0.217296 0.132628 3.386035 0 VAL=-1 M V30 18 H 1.152206 1.108406 -0.846225 0 M V30 19 H 1.048949 0.958122 0.918190 0 M V30 20 H 0.762294 -0.467107 -0.141601 0 M V30 21 H 3.289269 0.592025 -0.744456 0 M V30 22 H 5.255824 0.861383 0.237818 0 M V30 23 H 6.634480 0.767625 2.273906 0 M V30 24 H 5.678452 -0.045202 4.394609 0 M V30 25 H 3.963643 -1.461680 5.351772 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 1 20 M V30 5 1 2 3 M V30 6 1 2 21 M V30 7 1 3 4 M V30 8 1 3 14 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 24 M V30 15 1 7 8 M V30 16 1 7 14 M V30 17 1 8 9 M V30 18 1 8 25 M V30 19 1 9 10 M V30 20 1 9 11 M V30 21 1 11 12 M V30 22 1 11 13 M V30 23 1 14 15 M V30 24 1 15 16 M V30 END BOND M V30 END CTAB M END [\V3000]

f535955080b7b808b0fd253556b720c6b054537eb47e30aab03f2c434f4d6feb

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

[XYZ] 25 Li1 H8 C10 N3 O3 C 5.514 0.117 1.076 N 4.428 1.080 1.348 C 3.191 0.372 1.616 C 2.235 0.317 0.606 C 1.047 -0.392 0.806 C 0.819 -1.025 2.010 C 1.746 -0.929 3.061 N 1.558 -1.676 4.223 C 1.251 -1.120 5.462 O 0.984 -1.845 6.392 C 1.181 0.478 5.428 O 1.320 1.049 6.501 O 0.972 0.901 4.279 C 2.984 -0.273 2.838 C 3.987 -0.257 3.838 N 4.843 -0.266 4.610 Li 4.122 0.956 -0.531 H 6.469 0.648 1.076 H 5.333 -0.323 0.070 H 5.539 -0.688 1.816 H 4.681 1.573 2.205 H 2.384 0.904 -0.325 H 0.305 -0.435 0.017 H -0.105 -1.567 2.175 H 1.224 -2.624 4.108[\XYZ]

[V2000] ChemNLP 3D 25 24 0 0 0 0 0 0 0 0999 V2000 5.5141 0.1172 1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4284 1.0804 1.3481 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 0.3721 1.6161 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2351 0.3168 0.6064 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0473 -0.3921 0.8064 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8190 -1.0248 2.0101 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7456 -0.9288 3.0609 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5579 -1.6763 4.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2508 -1.1196 5.4623 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9843 -1.8449 6.3920 O 0 0 0 0 0 1 0 0 0 0 0 0 1.1815 0.4784 5.4277 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3199 1.0489 6.5006 O 0 0 0 0 0 1 0 0 0 0 0 0 0.9718 0.9011 4.2786 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9843 -0.2731 2.8376 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9875 -0.2568 3.8381 C 0 0 0 0 0 2 0 0 0 0 0 0 4.8430 -0.2663 4.6102 N 0 0 0 0 0 1 0 0 0 0 0 0 4.1223 0.9561 -0.5311 Li 0 0 0 0 0 15 0 0 0 0 0 0 6.4688 0.6483 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3325 -0.3226 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5394 -0.6877 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6806 1.5725 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 0.9040 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3049 -0.4350 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 -1.5669 2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2239 -2.6237 4.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 14 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 23 1 0 6 7 1 0 6 24 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 25 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 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 25 24 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.514127 0.117214 1.075750 0 M V30 2 N 4.428408 1.080392 1.348115 0 M V30 3 C 3.190676 0.372112 1.616079 0 VAL=3 M V30 4 C 2.235089 0.316844 0.606410 0 VAL=3 M V30 5 C 1.047281 -0.392053 0.806400 0 VAL=3 M V30 6 C 0.819023 -1.024831 2.010127 0 VAL=3 M V30 7 C 1.745631 -0.928849 3.060854 0 VAL=3 M V30 8 N 1.557879 -1.676271 4.222996 0 M V30 9 C 1.250780 -1.119624 5.462333 0 VAL=3 M V30 10 O 0.984303 -1.844919 6.391965 0 VAL=1 M V30 11 C 1.181489 0.478365 5.427718 0 VAL=3 M V30 12 O 1.319933 1.048915 6.500558 0 VAL=1 M V30 13 O 0.971782 0.901110 4.278623 0 VAL=1 M V30 14 C 2.984323 -0.273130 2.837630 0 VAL=3 M V30 15 C 3.987492 -0.256838 3.838133 0 VAL=2 M V30 16 N 4.843040 -0.266254 4.610167 0 VAL=1 M V30 17 Li 4.122332 0.956058 -0.531086 0 VAL=-1 M V30 18 H 6.468817 0.648290 1.075532 0 M V30 19 H 5.332534 -0.322634 0.069640 0 M V30 20 H 5.539394 -0.687655 1.815711 0 M V30 21 H 4.680551 1.572513 2.205342 0 M V30 22 H 2.383815 0.903988 -0.324654 0 M V30 23 H 0.304902 -0.435025 0.016756 0 M V30 24 H -0.105166 -1.566909 2.175071 0 M V30 25 H 1.223860 -2.623729 4.107911 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 18 M V30 3 1 1 19 M V30 4 1 1 20 M V30 5 1 2 3 M V30 6 1 2 21 M V30 7 1 3 4 M V30 8 1 3 14 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 24 M V30 15 1 7 8 M V30 16 1 7 14 M V30 17 1 8 9 M V30 18 1 8 25 M V30 19 1 9 10 M V30 20 1 9 11 M V30 21 1 11 12 M V30 22 1 11 13 M V30 23 1 14 15 M V30 24 1 15 16 M V30 END BOND M V30 END CTAB M END [\V3000]

4e8c21b1356f6cbe7996e59d18b96649091f43c51ca8c752705e832316a07785

[H]OC1C([H])C([H])C(S(O)(O)O)C([H])C1C([H])NN([H])C1SN1([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H].[Li]

[XYZ] 42 Li1 H18 C14 S2 N3 O4 O 1.756 -3.343 7.095 S 1.353 -2.598 5.901 O 0.479 -3.349 4.995 O 0.816 -1.271 6.222 C 2.859 -2.228 4.989 C 3.822 -3.174 4.711 C 4.981 -2.818 4.034 C 5.188 -1.507 3.633 O 6.337 -1.243 2.997 C 4.212 -0.512 3.899 C 4.343 0.850 3.383 N 3.548 1.827 4.063 N 3.849 1.866 5.459 C 3.330 2.739 6.198 S 2.533 4.127 6.563 N 3.461 3.003 7.572 C 4.742 3.381 8.154 C 5.532 4.233 7.188 C 6.856 4.622 7.830 C 7.642 3.361 8.174 C 6.835 2.487 9.126 C 5.501 2.112 8.489 C 3.059 -0.915 4.577 Li 2.546 -5.148 5.177 H 3.683 -4.208 5.018 H 5.746 -3.560 3.822 H 6.428 -0.297 2.849 H 5.403 1.148 3.316 H 4.422 1.102 5.779 H 2.864 2.478 8.199 H 4.537 3.944 9.063 H 4.945 5.116 6.928 H 5.729 3.663 6.278 H 6.657 5.181 8.745 H 7.431 5.248 7.149 H 8.593 3.629 8.632 H 7.836 2.803 7.256 H 6.642 3.044 10.045 H 7.395 1.584 9.370 H 4.917 1.494 9.171 H 5.685 1.553 7.570 H 2.293 -0.178 4.813[\XYZ]

[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 1.7560 -3.3433 7.0955 O 0 0 0 0 0 1 0 0 0 0 0 0 1.3527 -2.5980 5.9011 S 0 0 0 0 0 4 0 0 0 0 0 0 0.4792 -3.3488 4.9947 O 0 0 0 0 0 1 0 0 0 0 0 0 0.8155 -1.2706 6.2216 O 0 0 0 0 0 1 0 0 0 0 0 0 2.8593 -2.2276 4.9894 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8223 -3.1745 4.7114 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9813 -2.8181 4.0336 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1876 -1.5067 3.6333 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3373 -1.2431 2.9966 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2118 -0.5121 3.8991 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3429 0.8497 3.3830 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5481 1.8275 4.0633 N 0 0 0 0 0 2 0 0 0 0 0 0 3.8491 1.8662 5.4594 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 2.7392 6.1977 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5335 4.1265 6.5629 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4609 3.0030 7.5717 N 0 0 0 0 0 4 0 0 0 0 0 0 4.7423 3.3806 8.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5315 4.2328 7.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8557 4.6215 7.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6416 3.3612 8.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8351 2.4867 9.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5014 2.1122 8.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 -0.9155 4.5769 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5456 -5.1480 5.1771 Li 0 0 0 0 0 15 0 0 0 0 0 0 3.6831 -4.2081 5.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -3.5603 3.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4285 -0.2969 2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4032 1.1482 3.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 1.1018 5.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 2.4784 8.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5368 3.9443 9.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9446 5.1158 6.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7288 3.6629 6.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6569 5.1814 8.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4311 5.2480 7.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5931 3.6293 8.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8358 2.8030 7.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6424 3.0436 10.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3950 1.5843 9.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 1.4943 9.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6852 1.5530 7.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 -0.1777 4.8130 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 2 5 1 0 5 6 1 0 5 23 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 26 1 0 8 9 1 0 8 10 1 0 9 27 1 0 10 11 1 0 10 23 1 0 11 12 1 0 11 28 1 0 12 13 1 0 13 14 1 0 13 29 1 0 14 15 1 0 14 16 1 0 15 16 1 0 16 17 1 0 16 30 1 0 17 18 1 0 17 22 1 0 17 31 1 0 18 19 1 0 18 32 1 0 18 33 1 0 19 20 1 0 19 34 1 0 19 35 1 0 20 21 1 0 20 36 1 0 20 37 1 0 21 22 1 0 21 38 1 0 21 39 1 0 22 40 1 0 22 41 1 0 23 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.755994 -3.343273 7.095489 0 VAL=1 M V30 2 S 1.352712 -2.598016 5.901142 0 VAL=4 M V30 3 O 0.479188 -3.348846 4.994688 0 VAL=1 M V30 4 O 0.815521 -1.270620 6.221617 0 VAL=1 M V30 5 C 2.859313 -2.227635 4.989395 0 VAL=3 M V30 6 C 3.822328 -3.174487 4.711356 0 VAL=3 M V30 7 C 4.981331 -2.818149 4.033614 0 VAL=3 M V30 8 C 5.187567 -1.506658 3.633309 0 VAL=3 M V30 9 O 6.337252 -1.243066 2.996573 0 M V30 10 C 4.211827 -0.512072 3.899110 0 VAL=3 M V30 11 C 4.342947 0.849718 3.382962 0 VAL=3 M V30 12 N 3.548135 1.827494 4.063333 0 VAL=2 M V30 13 N 3.849113 1.866179 5.459401 0 M V30 14 C 3.329986 2.739210 6.197709 0 VAL=3 M V30 15 S 2.533497 4.126538 6.562903 0 M V30 16 N 3.460897 3.002969 7.571670 0 VAL=4 M V30 17 C 4.742339 3.380640 8.154405 0 M V30 18 C 5.531528 4.232817 7.187892 0 M V30 19 C 6.855698 4.621515 7.829808 0 M V30 20 C 7.641620 3.361236 8.173564 0 M V30 21 C 6.835139 2.486680 9.126001 0 M V30 22 C 5.501375 2.112213 8.489316 0 M V30 23 C 3.058998 -0.915451 4.576904 0 VAL=3 M V30 24 Li 2.545589 -5.148000 5.177136 0 VAL=-1 M V30 25 H 3.683120 -4.208109 5.017502 0 M V30 26 H 5.745586 -3.560315 3.821763 0 M V30 27 H 6.428497 -0.296873 2.849096 0 M V30 28 H 5.403191 1.148216 3.316299 0 M V30 29 H 4.421939 1.101823 5.778919 0 M V30 30 H 2.864043 2.478362 8.198709 0 M V30 31 H 4.536824 3.944339 9.063301 0 M V30 32 H 4.944585 5.115824 6.927928 0 M V30 33 H 5.728760 3.662851 6.278059 0 M V30 34 H 6.656936 5.181433 8.745318 0 M V30 35 H 7.431070 5.247975 7.148650 0 M V30 36 H 8.593125 3.629345 8.631945 0 M V30 37 H 7.835799 2.803030 7.255916 0 M V30 38 H 6.642391 3.043640 10.044724 0 M V30 39 H 7.395020 1.584271 9.370367 0 M V30 40 H 4.917257 1.494292 9.171186 0 M V30 41 H 5.685233 1.552993 7.569852 0 M V30 42 H 2.293431 -0.177731 4.812970 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 2 5 M V30 5 1 5 6 M V30 6 1 5 23 M V30 7 1 6 7 M V30 8 1 6 25 M V30 9 1 7 8 M V30 10 1 7 26 M V30 11 1 8 9 M V30 12 1 8 10 M V30 13 1 9 27 M V30 14 1 10 11 M V30 15 1 10 23 M V30 16 1 11 12 M V30 17 1 11 28 M V30 18 1 12 13 M V30 19 1 13 14 M V30 20 1 13 29 M V30 21 1 14 15 M V30 22 1 14 16 M V30 23 1 15 16 M V30 24 1 16 17 M V30 25 1 16 30 M V30 26 1 17 18 M V30 27 1 17 22 M V30 28 1 17 31 M V30 29 1 18 19 M V30 30 1 18 32 M V30 31 1 18 33 M V30 32 1 19 20 M V30 33 1 19 34 M V30 34 1 19 35 M V30 35 1 20 21 M V30 36 1 20 36 M V30 37 1 20 37 M V30 38 1 21 22 M V30 39 1 21 38 M V30 40 1 21 39 M V30 41 1 22 40 M V30 42 1 22 41 M V30 43 1 23 42 M V30 END BOND M V30 END CTAB M END [\V3000]

3d682b96ee2a6d02dc09b0e6177311992a161d1624556aab01a2f3518072646c

[H]OC1C([H])C([H])C(S(O)(O)O)C2([H])C1C([H])N2N([H])C(S)N([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H].[Li]

[XYZ] 42 Li1 H18 C14 S2 N3 O4 O 6.334 -2.170 5.841 S 5.505 -0.976 5.743 O 4.706 -0.723 6.962 O 6.206 0.230 5.298 C 4.237 -1.368 4.556 C 4.131 -2.639 4.122 C 2.968 -3.190 3.509 C 1.763 -2.526 3.561 O 0.663 -3.201 3.350 C 1.814 -1.179 4.055 C 1.225 -0.392 4.975 N 2.408 0.273 5.408 N 2.388 1.643 5.350 C 3.174 2.370 6.135 S 3.163 4.078 5.945 N 3.905 1.690 7.029 C 5.004 2.239 7.791 C 4.529 3.289 8.785 C 5.716 3.789 9.599 C 6.770 4.381 8.672 C 7.246 3.321 7.687 C 6.067 2.819 6.865 C 3.115 -0.445 4.275 Li 2.544 -4.812 4.914 H 4.974 -3.309 4.306 H 2.972 -4.256 3.276 H -0.091 -2.604 3.384 H 0.236 -0.211 5.366 H 1.815 2.083 4.649 H 3.964 0.654 6.935 H 5.440 1.408 8.345 H 3.771 2.861 9.442 H 4.091 4.122 8.232 H 6.151 2.950 10.145 H 5.382 4.542 10.314 H 7.612 4.753 9.256 H 6.330 5.211 8.116 H 7.675 2.484 8.242 H 8.008 3.736 7.027 H 6.385 2.046 6.161 H 5.627 3.651 6.311 H 3.355 0.291 3.514[\XYZ]

[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 6.3345 -2.1704 5.8409 O 0 0 0 0 0 1 0 0 0 0 0 0 5.5053 -0.9756 5.7429 S 0 0 0 0 0 4 0 0 0 0 0 0 4.7056 -0.7225 6.9620 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2064 0.2303 5.2985 O 0 0 0 0 0 1 0 0 0 0 0 0 4.2366 -1.3682 4.5564 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1312 -2.6389 4.1223 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9679 -3.1897 3.5091 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7629 -2.5261 3.5614 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6628 -3.2007 3.3496 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 -1.1791 4.0554 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2253 -0.3917 4.9755 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4081 0.2730 5.4082 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3875 1.6426 5.3498 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 2.3699 6.1354 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1627 4.0779 5.9455 S 0 0 0 0 0 1 0 0 0 0 0 0 3.9048 1.6899 7.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 2.2392 7.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5293 3.2885 8.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 3.7892 9.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7704 4.3812 8.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2460 3.3210 7.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0669 2.8186 6.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1154 -0.4451 4.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 -4.8122 4.9140 Li 0 0 0 0 0 15 0 0 0 0 0 0 4.9736 -3.3091 4.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 -4.2557 3.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 -2.6040 3.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 -0.2105 5.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 2.0830 4.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9638 0.6543 6.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4403 1.4077 8.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 2.8610 9.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0911 4.1219 8.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1511 2.9501 10.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3822 4.5416 10.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6118 4.7525 9.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3300 5.2113 8.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6746 2.4841 8.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0077 3.7357 7.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3853 2.0465 6.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6272 3.6506 6.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3546 0.2913 3.5142 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 2 5 1 0 5 6 1 0 5 23 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 26 1 0 8 9 1 0 8 10 1 0 9 27 1 0 10 11 1 0 10 23 1 0 11 12 1 0 11 28 1 0 12 13 1 0 12 23 1 0 13 14 1 0 13 29 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 30 1 0 17 18 1 0 17 22 1 0 17 31 1 0 18 19 1 0 18 32 1 0 18 33 1 0 19 20 1 0 19 34 1 0 19 35 1 0 20 21 1 0 20 36 1 0 20 37 1 0 21 22 1 0 21 38 1 0 21 39 1 0 22 40 1 0 22 41 1 0 23 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 O 6.334473 -2.170445 5.840895 0 VAL=1 M V30 2 S 5.505311 -0.975633 5.742948 0 VAL=4 M V30 3 O 4.705584 -0.722528 6.961961 0 VAL=1 M V30 4 O 6.206443 0.230291 5.298487 0 VAL=1 M V30 5 C 4.236598 -1.368175 4.556437 0 VAL=3 M V30 6 C 4.131223 -2.638905 4.122306 0 VAL=3 M V30 7 C 2.967888 -3.189682 3.509115 0 VAL=3 M V30 8 C 1.762880 -2.526116 3.561419 0 VAL=3 M V30 9 O 0.662804 -3.200724 3.349567 0 M V30 10 C 1.813697 -1.179133 4.055365 0 VAL=3 M V30 11 C 1.225277 -0.391683 4.975494 0 VAL=3 M V30 12 N 2.408072 0.272961 5.408166 0 M V30 13 N 2.387549 1.642624 5.349821 0 M V30 14 C 3.173873 2.369869 6.135418 0 VAL=3 M V30 15 S 3.162704 4.077917 5.945482 0 VAL=1 M V30 16 N 3.904827 1.689911 7.029049 0 M V30 17 C 5.003571 2.239204 7.790646 0 M V30 18 C 4.529268 3.288523 8.784844 0 M V30 19 C 5.715572 3.789245 9.599056 0 M V30 20 C 6.770386 4.381208 8.672232 0 M V30 21 C 7.245955 3.320974 7.686769 0 M V30 22 C 6.066936 2.818589 6.865250 0 M V30 23 C 3.115380 -0.445125 4.274526 0 M V30 24 Li 2.543622 -4.812233 4.914044 0 VAL=-1 M V30 25 H 4.973559 -3.309055 4.306486 0 M V30 26 H 2.972099 -4.255676 3.276121 0 M V30 27 H -0.091457 -2.604005 3.384371 0 M V30 28 H 0.235637 -0.210510 5.366315 0 M V30 29 H 1.815323 2.082977 4.649245 0 M V30 30 H 3.963833 0.654342 6.934678 0 M V30 31 H 5.440283 1.407684 8.345243 0 M V30 32 H 3.771006 2.861034 9.441527 0 M V30 33 H 4.091105 4.121873 8.231528 0 M V30 34 H 6.151058 2.950066 10.144784 0 M V30 35 H 5.382192 4.541560 10.313704 0 M V30 36 H 7.611806 4.752538 9.256285 0 M V30 37 H 6.329957 5.211336 8.116490 0 M V30 38 H 7.674556 2.484100 8.241506 0 M V30 39 H 8.007667 3.735694 7.026942 0 M V30 40 H 6.385339 2.046462 6.161076 0 M V30 41 H 5.627184 3.650602 6.310841 0 M V30 42 H 3.354577 0.291304 3.514219 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 2 5 M V30 5 1 5 6 M V30 6 1 5 23 M V30 7 1 6 7 M V30 8 1 6 25 M V30 9 1 7 8 M V30 10 1 7 26 M V30 11 1 8 9 M V30 12 1 8 10 M V30 13 1 9 27 M V30 14 1 10 11 M V30 15 1 10 23 M V30 16 1 11 12 M V30 17 1 11 28 M V30 18 1 12 13 M V30 19 1 12 23 M V30 20 1 13 14 M V30 21 1 13 29 M V30 22 1 14 15 M V30 23 1 14 16 M V30 24 1 16 17 M V30 25 1 16 30 M V30 26 1 17 18 M V30 27 1 17 22 M V30 28 1 17 31 M V30 29 1 18 19 M V30 30 1 18 32 M V30 31 1 18 33 M V30 32 1 19 20 M V30 33 1 19 34 M V30 34 1 19 35 M V30 35 1 20 21 M V30 36 1 20 36 M V30 37 1 20 37 M V30 38 1 21 22 M V30 39 1 21 38 M V30 40 1 21 39 M V30 41 1 22 40 M V30 42 1 22 41 M V30 43 1 23 42 M V30 END BOND M V30 END CTAB M END [\V3000]

930de1741b8d83ee6b4c353fae2f0a0c106b7407419dd70d061bd6f3664291ab

[H]C1NC([H])N(C([H])([H])C([H])([H])C([H])([H])N2C(S)NNC2C([H])([H])OC2C([H])C([H])C(Cl)C([H])C2[H])C1[H].[Li]

[XYZ] 39 Li1 H15 C15 S1 N5 Cl1 O1 Li 1.272 -0.873 -1.113 S 1.209 1.335 -1.395 C 2.728 0.720 -0.974 N 3.177 -0.468 -1.364 N 4.446 -0.621 -0.865 C 4.731 0.438 -0.172 C 6.063 0.648 0.481 O 5.977 0.513 1.903 C 6.096 1.544 2.778 C 5.785 1.236 4.108 C 5.861 2.205 5.092 C 6.248 3.497 4.756 Cl 6.324 4.720 5.974 C 6.580 3.807 3.446 C 6.512 2.836 2.455 N 3.681 1.322 -0.199 C 3.515 2.568 0.524 C 2.313 2.544 1.479 C 2.362 1.465 2.568 N 2.073 0.143 2.033 C 2.948 -0.908 1.945 C 2.310 -1.868 1.222 N 1.065 -1.418 0.856 C 0.948 -0.211 1.374 H 6.494 1.613 0.190 H 6.733 -0.149 0.134 H 5.501 0.220 4.358 H 5.624 1.957 6.121 H 6.895 4.812 3.191 H 6.802 3.103 1.447 H 3.360 3.374 -0.204 H 4.436 2.774 1.078 H 1.404 2.419 0.879 H 2.260 3.521 1.967 H 1.619 1.698 3.338 H 3.349 1.432 3.041 H 3.925 -0.877 2.397 H 2.645 -2.863 0.972 H 0.062 0.404 1.331[\XYZ]

[V2000] ChemNLP 3D 39 40 0 0 0 0 0 0 0 0999 V2000 1.2718 -0.8727 -1.1129 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.2089 1.3348 -1.3953 S 0 0 0 0 0 1 0 0 0 0 0 0 2.7285 0.7198 -0.9743 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1768 -0.4681 -1.3640 N 0 0 0 0 0 2 0 0 0 0 0 0 4.4458 -0.6210 -0.8651 N 0 0 0 0 0 2 0 0 0 0 0 0 4.7309 0.4381 -0.1716 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0628 0.6476 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9771 0.5134 1.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0960 1.5439 2.7780 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7853 1.2360 4.1081 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8614 2.2054 5.0922 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2480 3.4974 4.7559 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3235 4.7198 5.9741 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5797 3.8074 3.4459 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5118 2.8359 2.4552 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6813 1.3219 -0.1988 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5149 2.5680 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 2.5442 1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 1.4651 2.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0727 0.1426 2.0328 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 -0.9082 1.9455 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3100 -1.8678 1.2224 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0653 -1.4181 0.8560 N 0 0 0 0 0 2 0 0 0 0 0 0 0.9476 -0.2109 1.3742 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4939 1.6126 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7329 -0.1488 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5011 0.2205 4.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 1.9569 6.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8952 4.8123 3.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 3.1028 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 3.3737 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4356 2.7738 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 2.4190 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 3.5210 1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 1.6983 3.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3487 1.4317 3.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -0.8775 2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 -2.8630 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 0.4042 1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 4 1 0 3 16 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 16 1 0 7 8 1 0 7 25 1 0 7 26 1 0 8 9 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 27 1 0 11 12 1 0 11 28 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 29 1 0 15 30 1 0 16 17 1 0 17 18 1 0 17 31 1 0 17 32 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 20 1 0 19 35 1 0 19 36 1 0 20 21 1 0 20 24 1 0 21 22 1 0 21 37 1 0 22 23 1 0 22 38 1 0 23 24 1 0 24 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 Li 1.271760 -0.872729 -1.112881 0 VAL=-1 M V30 2 S 1.208924 1.334812 -1.395295 0 VAL=1 M V30 3 C 2.728484 0.719811 -0.974321 0 VAL=3 M V30 4 N 3.176823 -0.468082 -1.364022 0 VAL=2 M V30 5 N 4.445839 -0.621024 -0.865150 0 VAL=2 M V30 6 C 4.730935 0.438071 -0.171625 0 VAL=3 M V30 7 C 6.062778 0.647560 0.481372 0 M V30 8 O 5.977111 0.513448 1.902968 0 M V30 9 C 6.096018 1.543852 2.777972 0 VAL=3 M V30 10 C 5.785276 1.235954 4.108130 0 VAL=3 M V30 11 C 5.861410 2.205378 5.092231 0 VAL=3 M V30 12 C 6.248008 3.497385 4.755877 0 VAL=3 M V30 13 Cl 6.323520 4.719816 5.974086 0 M V30 14 C 6.579675 3.807398 3.445871 0 VAL=3 M V30 15 C 6.511777 2.835854 2.455214 0 VAL=3 M V30 16 N 3.681330 1.321941 -0.198836 0 M V30 17 C 3.514934 2.567999 0.524034 0 M V30 18 C 2.313486 2.544196 1.478516 0 M V30 19 C 2.361824 1.465135 2.567766 0 M V30 20 N 2.072738 0.142580 2.032781 0 M V30 21 C 2.947807 -0.908211 1.945476 0 VAL=3 M V30 22 C 2.309992 -1.867774 1.222425 0 VAL=3 M V30 23 N 1.065262 -1.418052 0.855973 0 VAL=2 M V30 24 C 0.947608 -0.210857 1.374186 0 VAL=3 M V30 25 H 6.493886 1.612556 0.189643 0 M V30 26 H 6.732871 -0.148804 0.133859 0 M V30 27 H 5.501138 0.220469 4.358110 0 M V30 28 H 5.624428 1.956877 6.120943 0 M V30 29 H 6.895235 4.812324 3.190612 0 M V30 30 H 6.802215 3.102753 1.446631 0 M V30 31 H 3.360373 3.373736 -0.203997 0 M V30 32 H 4.435635 2.773772 1.077735 0 M V30 33 H 1.403692 2.419016 0.878817 0 M V30 34 H 2.260372 3.520957 1.967149 0 M V30 35 H 1.619000 1.698303 3.338113 0 M V30 36 H 3.348652 1.431717 3.040568 0 M V30 37 H 3.925457 -0.877487 2.397177 0 M V30 38 H 2.645308 -2.863034 0.971773 0 M V30 39 H 0.061818 0.404184 1.331218 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 2 3 M V30 2 1 3 4 M V30 3 1 3 16 M V30 4 1 4 5 M V30 5 1 5 6 M V30 6 1 6 7 M V30 7 1 6 16 M V30 8 1 7 8 M V30 9 1 7 25 M V30 10 1 7 26 M V30 11 1 8 9 M V30 12 1 9 10 M V30 13 1 9 15 M V30 14 1 10 11 M V30 15 1 10 27 M V30 16 1 11 12 M V30 17 1 11 28 M V30 18 1 12 13 M V30 19 1 12 14 M V30 20 1 14 15 M V30 21 1 14 29 M V30 22 1 15 30 M V30 23 1 16 17 M V30 24 1 17 18 M V30 25 1 17 31 M V30 26 1 17 32 M V30 27 1 18 19 M V30 28 1 18 33 M V30 29 1 18 34 M V30 30 1 19 20 M V30 31 1 19 35 M V30 32 1 19 36 M V30 33 1 20 21 M V30 34 1 20 24 M V30 35 1 21 22 M V30 36 1 21 37 M V30 37 1 22 23 M V30 38 1 22 38 M V30 39 1 23 24 M V30 40 1 24 39 M V30 END BOND M V30 END CTAB M END [\V3000]

e70c19ff8fa5709c80e646ecec0d0c4067ce759255bb2cd0c22e2da2d22a2a9f

[H]C1NC([H])N(C([H])([H])C([H])([H])C([H])([H])N2C(S[Li])NNC2C([H])([H])OC2C([H])C([H])C(Cl)C([H])C2[H])C1[H]

[XYZ] 39 Li1 H15 C15 S1 N5 Cl1 O1 Li 2.320 2.741 -2.890 S 1.413 1.020 -2.020 C 3.017 1.206 -1.439 N 3.773 2.240 -1.796 N 4.997 2.097 -1.202 C 4.961 1.006 -0.502 C 6.164 0.439 0.186 O 5.970 0.123 1.558 C 5.916 1.116 2.494 C 6.081 0.714 3.821 C 6.031 1.647 4.842 C 5.816 2.986 4.540 Cl 5.750 4.154 5.812 C 5.653 3.392 3.224 C 5.703 2.460 2.195 N 3.731 0.406 -0.603 C 3.401 -0.869 0.031 C 1.906 -1.140 0.175 C 1.168 -0.123 1.051 N 1.690 -0.099 2.404 C 2.501 0.870 2.941 C 2.722 0.492 4.231 N 2.075 -0.684 4.486 C 1.462 -1.018 3.375 H 6.992 1.152 0.066 H 6.448 -0.510 -0.287 H 6.251 -0.333 4.035 H 6.166 1.338 5.872 H 5.484 4.437 2.996 H 5.567 2.790 1.173 H 3.873 -0.870 1.020 H 3.854 -1.673 -0.563 H 1.797 -2.138 0.610 H 1.432 -1.141 -0.811 H 0.106 -0.383 1.091 H 1.257 0.881 0.626 H 2.829 1.722 2.368 H 3.302 0.989 4.991 H 0.850 -1.894 3.237[\XYZ]

[V2000] ChemNLP 3D 39 41 0 0 0 0 0 0 0 0999 V2000 2.3204 2.7413 -2.8901 Li 0 0 0 0 0 1 0 0 0 0 0 0 1.4132 1.0204 -2.0203 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 1.2063 -1.4394 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7732 2.2402 -1.7964 N 0 0 0 0 0 2 0 0 0 0 0 0 4.9966 2.0971 -1.2025 N 0 0 0 0 0 2 0 0 0 0 0 0 4.9611 1.0056 -0.5022 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1645 0.4391 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9703 0.1231 1.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9159 1.1160 2.4937 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0811 0.7142 3.8206 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0311 1.6472 4.8419 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8156 2.9865 4.5397 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7500 4.1540 5.8125 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6529 3.3915 3.2237 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7027 2.4595 2.1952 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7313 0.4056 -0.6031 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4014 -0.8690 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 -1.1401 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 -0.1235 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 -0.0990 2.4039 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 0.8696 2.9410 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7220 0.4917 4.2313 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0745 -0.6845 4.4865 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4625 -1.0185 3.3753 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9921 1.1522 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4479 -0.5098 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2514 -0.3331 4.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1658 1.3378 5.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4836 4.4370 2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5673 2.7899 1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8728 -0.8702 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8535 -1.6728 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7975 -2.1381 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -1.1407 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1055 -0.3834 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 0.8814 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 1.7217 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3025 0.9894 4.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -1.8941 3.2369 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 16 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 16 1 0 7 8 1 0 7 25 1 0 7 26 1 0 8 9 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 27 1 0 11 12 1 0 11 28 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 29 1 0 15 30 1 0 16 17 1 0 17 18 1 0 17 31 1 0 17 32 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 20 1 0 19 35 1 0 19 36 1 0 20 21 1 0 20 24 1 0 21 22 1 0 21 37 1 0 22 23 1 0 22 38 1 0 23 24 1 0 24 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 Li 2.320361 2.741263 -2.890117 0 VAL=1 M V30 2 S 1.413182 1.020412 -2.020293 0 M V30 3 C 3.017022 1.206315 -1.439404 0 VAL=3 M V30 4 N 3.773241 2.240203 -1.796397 0 VAL=2 M V30 5 N 4.996563 2.097075 -1.202490 0 VAL=2 M V30 6 C 4.961130 1.005617 -0.502223 0 VAL=3 M V30 7 C 6.164484 0.439144 0.186077 0 M V30 8 O 5.970305 0.123075 1.557956 0 M V30 9 C 5.915867 1.116016 2.493677 0 VAL=3 M V30 10 C 6.081053 0.714220 3.820589 0 VAL=3 M V30 11 C 6.031137 1.647201 4.841891 0 VAL=3 M V30 12 C 5.815618 2.986489 4.539676 0 VAL=3 M V30 13 Cl 5.749980 4.153992 5.812454 0 M V30 14 C 5.652910 3.391512 3.223673 0 VAL=3 M V30 15 C 5.702721 2.459538 2.195176 0 VAL=3 M V30 16 N 3.731266 0.405636 -0.603148 0 M V30 17 C 3.401401 -0.868976 0.031481 0 M V30 18 C 1.906484 -1.140110 0.175428 0 M V30 19 C 1.168284 -0.123466 1.050725 0 M V30 20 N 1.690411 -0.099046 2.403886 0 M V30 21 C 2.500862 0.869603 2.941008 0 VAL=3 M V30 22 C 2.722021 0.491695 4.231338 0 VAL=3 M V30 23 N 2.074522 -0.684479 4.486491 0 VAL=2 M V30 24 C 1.462494 -1.018469 3.375296 0 VAL=3 M V30 25 H 6.992076 1.152214 0.066157 0 M V30 26 H 6.447903 -0.509807 -0.287166 0 M V30 27 H 6.251402 -0.333117 4.035338 0 M V30 28 H 6.165843 1.337763 5.871552 0 M V30 29 H 5.483648 4.436992 2.996245 0 M V30 30 H 5.567293 2.789854 1.172759 0 M V30 31 H 3.872786 -0.870226 1.020092 0 M V30 32 H 3.853523 -1.672817 -0.562939 0 M V30 33 H 1.797479 -2.138077 0.609766 0 M V30 34 H 1.432424 -1.140671 -0.810631 0 M V30 35 H 0.105510 -0.383435 1.090580 0 M V30 36 H 1.257401 0.881405 0.625774 0 M V30 37 H 2.828771 1.721703 2.368309 0 M V30 38 H 3.302463 0.989391 4.991010 0 M V30 39 H 0.850083 -1.894109 3.236872 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 16 M V30 5 1 4 5 M V30 6 1 5 6 M V30 7 1 6 7 M V30 8 1 6 16 M V30 9 1 7 8 M V30 10 1 7 25 M V30 11 1 7 26 M V30 12 1 8 9 M V30 13 1 9 10 M V30 14 1 9 15 M V30 15 1 10 11 M V30 16 1 10 27 M V30 17 1 11 12 M V30 18 1 11 28 M V30 19 1 12 13 M V30 20 1 12 14 M V30 21 1 14 15 M V30 22 1 14 29 M V30 23 1 15 30 M V30 24 1 16 17 M V30 25 1 17 18 M V30 26 1 17 31 M V30 27 1 17 32 M V30 28 1 18 19 M V30 29 1 18 33 M V30 30 1 18 34 M V30 31 1 19 20 M V30 32 1 19 35 M V30 33 1 19 36 M V30 34 1 20 21 M V30 35 1 20 24 M V30 36 1 21 22 M V30 37 1 21 37 M V30 38 1 22 23 M V30 39 1 22 38 M V30 40 1 23 24 M V30 41 1 24 39 M V30 END BOND M V30 END CTAB M END [\V3000]

97e04330d228c905396455952ddbd5cd8a642aa59150cc0ec2b2af70c5af59b0

[H]C1NC([H])N(C([H])([H])C([H])([H])C([H])([H])N2C(S[Li])NNC2C([H])([H])OC2C([H])C([H])C(Cl)C([H])C2[H])C1[H]

[XYZ] 39 Li1 H15 C15 S1 N5 Cl1 O1 Li 6.286 0.882 -2.461 S 4.876 -0.672 -2.147 C 4.674 0.613 -1.038 N 5.379 1.737 -1.015 N 4.921 2.492 0.038 C 3.973 1.825 0.620 C 3.196 2.254 1.830 O 3.828 3.305 2.532 C 5.090 3.155 3.027 C 5.778 1.944 3.068 C 7.057 1.896 3.605 C 7.646 3.048 4.103 Cl 9.240 2.977 4.770 C 6.962 4.257 4.070 C 5.688 4.311 3.534 N 3.778 0.627 -0.018 C 2.814 -0.424 0.229 C 1.434 -0.031 -0.309 C 0.406 -1.138 -0.057 N 0.278 -1.396 1.365 C -0.355 -0.585 2.279 C -0.155 -1.173 3.492 N 0.589 -2.309 3.339 C 0.841 -2.419 2.057 H 3.017 1.389 2.491 H 2.219 2.654 1.528 H 5.334 1.035 2.682 H 7.594 0.955 3.632 H 7.429 5.155 4.457 H 5.143 5.246 3.496 H 2.767 -0.632 1.303 H 3.187 -1.314 -0.295 H 1.500 0.156 -1.385 H 1.100 0.891 0.175 H 0.714 -2.066 -0.548 H -0.569 -0.840 -0.452 H -0.888 0.304 1.985 H -0.495 -0.855 4.464 H 1.399 -3.215 1.592[\XYZ]

[V2000] ChemNLP 3D 39 41 0 0 0 0 0 0 0 0999 V2000 6.2856 0.8820 -2.4606 Li 0 0 0 0 0 1 0 0 0 0 0 0 4.8755 -0.6724 -2.1474 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6743 0.6128 -1.0382 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3790 1.7370 -1.0148 N 0 0 0 0 0 2 0 0 0 0 0 0 4.9205 2.4918 0.0376 N 0 0 0 0 0 2 0 0 0 0 0 0 3.9733 1.8248 0.6199 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1960 2.2538 1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 3.3050 2.5319 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 3.1549 3.0267 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7777 1.9443 3.0678 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0569 1.8959 3.6046 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6459 3.0478 4.1030 C 0 0 0 0 0 3 0 0 0 0 0 0 9.2399 2.9768 4.7697 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9624 4.2570 4.0704 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6877 4.3106 3.5337 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7781 0.6267 -0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8142 -0.4237 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4344 -0.0311 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4063 -1.1381 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 -1.3957 1.3655 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 -0.5854 2.2789 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1547 -1.1725 3.4922 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5892 -2.3087 3.3388 N 0 0 0 0 0 2 0 0 0 0 0 0 0.8405 -2.4194 2.0574 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0171 1.3892 2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 2.6536 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3341 1.0347 2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5944 0.9554 3.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4294 5.1554 4.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 5.2464 3.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -0.6321 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 -1.3139 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 0.1560 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0998 0.8912 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 -2.0660 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 -0.8397 -0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8877 0.3035 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4951 -0.8546 4.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 -3.2148 1.5923 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 16 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 16 1 0 7 8 1 0 7 25 1 0 7 26 1 0 8 9 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 27 1 0 11 12 1 0 11 28 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 29 1 0 15 30 1 0 16 17 1 0 17 18 1 0 17 31 1 0 17 32 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 20 1 0 19 35 1 0 19 36 1 0 20 21 1 0 20 24 1 0 21 22 1 0 21 37 1 0 22 23 1 0 22 38 1 0 23 24 1 0 24 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 Li 6.285600 0.882030 -2.460611 0 VAL=1 M V30 2 S 4.875504 -0.672351 -2.147431 0 M V30 3 C 4.674301 0.612770 -1.038242 0 VAL=3 M V30 4 N 5.379020 1.737044 -1.014802 0 VAL=2 M V30 5 N 4.920534 2.491802 0.037559 0 VAL=2 M V30 6 C 3.973336 1.824797 0.619881 0 VAL=3 M V30 7 C 3.195985 2.253838 1.830243 0 M V30 8 O 3.827977 3.305038 2.531913 0 M V30 9 C 5.089675 3.154870 3.026737 0 VAL=3 M V30 10 C 5.777659 1.944287 3.067781 0 VAL=3 M V30 11 C 7.056909 1.895870 3.604583 0 VAL=3 M V30 12 C 7.645900 3.047788 4.102982 0 VAL=3 M V30 13 Cl 9.239891 2.976847 4.769684 0 M V30 14 C 6.962445 4.257033 4.070356 0 VAL=3 M V30 15 C 5.687743 4.310641 3.533740 0 VAL=3 M V30 16 N 3.778081 0.626692 -0.017731 0 M V30 17 C 2.814154 -0.423678 0.229224 0 M V30 18 C 1.434358 -0.031097 -0.309096 0 M V30 19 C 0.406314 -1.138127 -0.056796 0 M V30 20 N 0.277763 -1.395679 1.365487 0 M V30 21 C -0.354939 -0.585384 2.278871 0 VAL=3 M V30 22 C -0.154660 -1.172504 3.492154 0 VAL=3 M V30 23 N 0.589234 -2.308711 3.338838 0 VAL=2 M V30 24 C 0.840535 -2.419355 2.057425 0 VAL=3 M V30 25 H 3.017074 1.389200 2.491270 0 M V30 26 H 2.219002 2.653610 1.528489 0 M V30 27 H 5.334117 1.034747 2.681913 0 M V30 28 H 7.594392 0.955369 3.632187 0 M V30 29 H 7.429391 5.155397 4.456777 0 M V30 30 H 5.142995 5.246427 3.496266 0 M V30 31 H 2.766726 -0.632132 1.303392 0 M V30 32 H 3.187148 -1.313909 -0.294859 0 M V30 33 H 1.500063 0.156012 -1.384715 0 M V30 34 H 1.099836 0.891233 0.174852 0 M V30 35 H 0.713865 -2.065977 -0.547548 0 M V30 36 H -0.568962 -0.839722 -0.452111 0 M V30 37 H -0.887707 0.303523 1.984657 0 M V30 38 H -0.495060 -0.854635 4.463747 0 M V30 39 H 1.398670 -3.214783 1.592343 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 16 M V30 5 1 4 5 M V30 6 1 5 6 M V30 7 1 6 7 M V30 8 1 6 16 M V30 9 1 7 8 M V30 10 1 7 25 M V30 11 1 7 26 M V30 12 1 8 9 M V30 13 1 9 10 M V30 14 1 9 15 M V30 15 1 10 11 M V30 16 1 10 27 M V30 17 1 11 12 M V30 18 1 11 28 M V30 19 1 12 13 M V30 20 1 12 14 M V30 21 1 14 15 M V30 22 1 14 29 M V30 23 1 15 30 M V30 24 1 16 17 M V30 25 1 17 18 M V30 26 1 17 31 M V30 27 1 17 32 M V30 28 1 18 19 M V30 29 1 18 33 M V30 30 1 18 34 M V30 31 1 19 20 M V30 32 1 19 35 M V30 33 1 19 36 M V30 34 1 20 21 M V30 35 1 20 24 M V30 36 1 21 22 M V30 37 1 21 37 M V30 38 1 22 23 M V30 39 1 22 38 M V30 40 1 23 24 M V30 41 1 24 39 M V30 END BOND M V30 END CTAB M END [\V3000]

e175ad7ac1fa4eb55fc57378fd49e7c5c914c7b243576e8b343c9e4c9ad4b3cc

[H]C1NC([H])N(C([H])([H])C([H])([H])C([H])([H])N2C(S[Li])NNC2C([H])([H])OC2C([H])C([H])C(Cl)C([H])C2[H])C1[H]

[XYZ] 39 Li1 H15 C15 S1 N5 Cl1 O1 Li 3.361 0.415 -3.689 S 1.902 0.730 -2.169 C 3.493 0.758 -1.541 N 4.592 0.562 -2.261 N 5.667 0.683 -1.418 C 5.209 0.938 -0.231 C 6.078 1.120 0.971 O 5.691 2.319 1.638 C 6.391 2.763 2.719 C 5.958 3.970 3.275 C 6.607 4.501 4.376 C 7.692 3.831 4.927 Cl 8.503 4.496 6.301 C 8.125 2.632 4.382 C 7.476 2.093 3.278 N 3.842 0.991 -0.251 C 2.905 1.248 0.827 C 2.045 0.008 1.080 C 1.085 0.243 2.251 N 0.212 -0.903 2.415 C 0.566 -2.123 2.940 C -0.544 -2.906 2.833 N -1.557 -2.195 2.254 C -1.077 -1.000 2.005 H 7.122 1.182 0.632 H 5.977 0.259 1.652 H 5.111 4.481 2.836 H 6.269 5.435 4.808 H 8.972 2.113 4.815 H 7.828 1.154 2.870 H 2.274 2.097 0.533 H 3.468 1.522 1.722 H 2.688 -0.851 1.292 H 1.469 -0.216 0.174 H 0.460 1.122 2.064 H 1.641 0.404 3.180 H 1.548 -2.316 3.338 H -0.682 -3.930 3.140 H -1.620 -0.189 1.548[\XYZ]

[V2000] ChemNLP 3D 39 41 0 0 0 0 0 0 0 0999 V2000 3.3614 0.4151 -3.6891 Li 0 0 0 0 0 1 0 0 0 0 0 0 1.9021 0.7304 -2.1687 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 0.7579 -1.5410 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5916 0.5618 -2.2606 N 0 0 0 0 0 2 0 0 0 0 0 0 5.6670 0.6833 -1.4183 N 0 0 0 0 0 2 0 0 0 0 0 0 5.2094 0.9378 -0.2312 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0778 1.1196 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6907 2.3190 1.6379 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3907 2.7628 2.7194 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9585 3.9696 3.2751 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6067 4.5008 4.3758 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6924 3.8309 4.9271 C 0 0 0 0 0 3 0 0 0 0 0 0 8.5032 4.4958 6.3008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1254 2.6322 4.3819 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4763 2.0928 3.2784 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8424 0.9915 -0.2507 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9054 1.2483 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 0.0081 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 0.2433 2.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2118 -0.9032 2.4148 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 -2.1227 2.9403 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5438 -2.9056 2.8332 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5575 -2.1947 2.2540 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.0774 -1.0004 2.0049 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1218 1.1816 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9767 0.2593 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1112 4.4811 2.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2695 5.4350 4.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9722 2.1129 4.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8284 1.1544 2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2741 2.0966 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 1.5217 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 -0.8507 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4691 -0.2158 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4604 1.1219 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 0.4042 3.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 -2.3159 3.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 -3.9296 3.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 -0.1894 1.5483 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 16 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 16 1 0 7 8 1 0 7 25 1 0 7 26 1 0 8 9 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 27 1 0 11 12 1 0 11 28 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 29 1 0 15 30 1 0 16 17 1 0 17 18 1 0 17 31 1 0 17 32 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 20 1 0 19 35 1 0 19 36 1 0 20 21 1 0 20 24 1 0 21 22 1 0 21 37 1 0 22 23 1 0 22 38 1 0 23 24 1 0 24 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 Li 3.361435 0.415107 -3.689132 0 VAL=1 M V30 2 S 1.902131 0.730370 -2.168676 0 M V30 3 C 3.493015 0.757877 -1.541026 0 VAL=3 M V30 4 N 4.591556 0.561781 -2.260642 0 VAL=2 M V30 5 N 5.667041 0.683349 -1.418315 0 VAL=2 M V30 6 C 5.209420 0.937833 -0.231249 0 VAL=3 M V30 7 C 6.077818 1.119557 0.971253 0 M V30 8 O 5.690679 2.318962 1.637912 0 M V30 9 C 6.390709 2.762844 2.719412 0 VAL=3 M V30 10 C 5.958482 3.969592 3.275145 0 VAL=3 M V30 11 C 6.606723 4.500845 4.375827 0 VAL=3 M V30 12 C 7.692371 3.830910 4.927113 0 VAL=3 M V30 13 Cl 8.503225 4.495841 6.300818 0 M V30 14 C 8.125433 2.632221 4.381925 0 VAL=3 M V30 15 C 7.476321 2.092804 3.278425 0 VAL=3 M V30 16 N 3.842401 0.991477 -0.250701 0 M V30 17 C 2.905351 1.248345 0.826616 0 M V30 18 C 2.044615 0.008105 1.080210 0 M V30 19 C 1.085298 0.243333 2.250676 0 M V30 20 N 0.211837 -0.903174 2.414777 0 M V30 21 C 0.566169 -2.122723 2.940315 0 VAL=3 M V30 22 C -0.543846 -2.905634 2.833213 0 VAL=3 M V30 23 N -1.557467 -2.194749 2.253996 0 VAL=2 M V30 24 C -1.077397 -1.000415 2.004856 0 VAL=3 M V30 25 H 7.121824 1.181572 0.632315 0 M V30 26 H 5.976689 0.259338 1.652003 0 M V30 27 H 5.111189 4.481098 2.835622 0 M V30 28 H 6.269490 5.435000 4.808333 0 M V30 29 H 8.972249 2.112899 4.814818 0 M V30 30 H 7.828391 1.154418 2.869685 0 M V30 31 H 2.274059 2.096627 0.533031 0 M V30 32 H 3.468159 1.521680 1.722391 0 M V30 33 H 2.687922 -0.850658 1.292327 0 M V30 34 H 1.469071 -0.215819 0.174185 0 M V30 35 H 0.460409 1.121904 2.063515 0 M V30 36 H 1.641385 0.404217 3.180486 0 M V30 37 H 1.548284 -2.315926 3.338028 0 M V30 38 H -0.682366 -3.929650 3.140265 0 M V30 39 H -1.620306 -0.189364 1.548309 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 16 M V30 5 1 4 5 M V30 6 1 5 6 M V30 7 1 6 7 M V30 8 1 6 16 M V30 9 1 7 8 M V30 10 1 7 25 M V30 11 1 7 26 M V30 12 1 8 9 M V30 13 1 9 10 M V30 14 1 9 15 M V30 15 1 10 11 M V30 16 1 10 27 M V30 17 1 11 12 M V30 18 1 11 28 M V30 19 1 12 13 M V30 20 1 12 14 M V30 21 1 14 15 M V30 22 1 14 29 M V30 23 1 15 30 M V30 24 1 16 17 M V30 25 1 17 18 M V30 26 1 17 31 M V30 27 1 17 32 M V30 28 1 18 19 M V30 29 1 18 33 M V30 30 1 18 34 M V30 31 1 19 20 M V30 32 1 19 35 M V30 33 1 19 36 M V30 34 1 20 21 M V30 35 1 20 24 M V30 36 1 21 22 M V30 37 1 21 37 M V30 38 1 22 23 M V30 39 1 22 38 M V30 40 1 23 24 M V30 41 1 24 39 M V30 END BOND M V30 END CTAB M END [\V3000]

c0ffdba7a1e9daec20b7b18010157c2b8f7dde945496571794fcf08ac0f2e4d2

[H]C1C([H])C(OC([H])([H])C2NN3C4S[K]3N3C([H])C([H])N(C3[H])C([H])([H])C([H])([H])C([H])([H])N42)C([H])C([H])C1Cl

[XYZ] 39 K1 H15 C15 S1 N5 Cl1 O1 K 2.801 0.003 -3.377 S 1.825 1.152 -1.034 C 3.451 0.742 -0.866 N 4.082 -0.348 -1.303 N 5.395 -0.277 -0.860 C 5.529 0.825 -0.187 C 6.813 1.217 0.478 O 6.527 2.004 1.628 C 7.545 2.480 2.399 C 7.171 3.225 3.519 C 8.134 3.765 4.353 C 9.480 3.561 4.072 Cl 10.691 4.240 5.100 C 9.859 2.815 2.966 C 8.896 2.272 2.126 N 4.358 1.526 -0.177 C 4.040 2.847 0.319 C 4.918 3.960 -0.273 C 5.401 3.737 -1.709 N 4.329 3.447 -2.649 C 3.271 4.257 -2.970 C 2.580 3.602 -3.944 N 3.200 2.411 -4.232 C 4.245 2.348 -3.431 H 7.452 1.785 -0.219 H 7.350 0.300 0.761 H 6.117 3.375 3.724 H 7.840 4.342 5.222 H 10.910 2.653 2.755 H 9.215 1.695 1.267 H 4.127 2.865 1.411 H 2.983 3.005 0.047 H 5.815 4.084 0.341 H 4.354 4.896 -0.218 H 6.099 2.895 -1.751 H 5.930 4.633 -2.054 H 3.109 5.209 -2.493 H 1.693 3.918 -4.473 H 4.944 1.516 -3.388[\XYZ]

[V2000] ChemNLP 3D 39 43 0 0 0 0 0 0 0 0999 V2000 2.8005 0.0026 -3.3767 K 0 0 0 0 0 3 0 0 0 0 0 0 1.8246 1.1519 -1.0344 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4512 0.7424 -0.8659 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0825 -0.3480 -1.3031 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3952 -0.2768 -0.8600 N 0 0 0 0 0 2 0 0 0 0 0 0 5.5293 0.8251 -0.1871 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8131 1.2172 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5274 2.0036 1.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5454 2.4798 2.3985 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1705 3.2253 3.5189 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1340 3.7650 4.3529 C 0 0 0 0 0 3 0 0 0 0 0 0 9.4800 3.5611 4.0715 C 0 0 0 0 0 3 0 0 0 0 0 0 10.6909 4.2401 5.1004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8588 2.8152 2.9661 C 0 0 0 0 0 3 0 0 0 0 0 0 8.8956 2.2718 2.1257 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3584 1.5263 -0.1769 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0399 2.8469 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9180 3.9603 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4012 3.7370 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 3.4466 -2.6495 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 4.2571 -2.9699 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5803 3.6021 -3.9444 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1996 2.4111 -4.2318 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2446 2.3481 -3.4305 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4516 1.7853 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3498 0.2995 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1169 3.3752 3.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8395 4.3421 5.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9100 2.6534 2.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2153 1.6949 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1269 2.8649 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 3.0046 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8148 4.0841 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3543 4.8960 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0991 2.8945 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9303 4.6335 -2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1088 5.2089 -2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 3.9181 -4.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9440 1.5157 -3.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 1 23 1 0 2 3 1 0 3 4 1 0 3 16 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 16 1 0 7 8 1 0 7 25 1 0 7 26 1 0 8 9 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 27 1 0 11 12 1 0 11 28 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 29 1 0 15 30 1 0 16 17 1 0 17 18 1 0 17 31 1 0 17 32 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 20 1 0 19 35 1 0 19 36 1 0 20 21 1 0 20 24 1 0 21 22 1 0 21 37 1 0 22 23 1 0 22 38 1 0 23 24 1 0 24 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 43 0 0 0 M V30 BEGIN ATOM M V30 1 K 2.800542 0.002619 -3.376717 0 VAL=3 M V30 2 S 1.824637 1.151943 -1.034384 0 M V30 3 C 3.451196 0.742427 -0.865889 0 VAL=3 M V30 4 N 4.082475 -0.348000 -1.303065 0 M V30 5 N 5.395224 -0.276756 -0.859975 0 VAL=2 M V30 6 C 5.529260 0.825084 -0.187102 0 VAL=3 M V30 7 C 6.813088 1.217166 0.478107 0 M V30 8 O 6.527421 2.003599 1.628002 0 M V30 9 C 7.545445 2.479834 2.398516 0 VAL=3 M V30 10 C 7.170509 3.225284 3.518869 0 VAL=3 M V30 11 C 8.133995 3.765034 4.352852 0 VAL=3 M V30 12 C 9.479974 3.561057 4.071543 0 VAL=3 M V30 13 Cl 10.690901 4.240126 5.100435 0 M V30 14 C 9.858845 2.815152 2.966137 0 VAL=3 M V30 15 C 8.895643 2.271759 2.125725 0 VAL=3 M V30 16 N 4.358379 1.526303 -0.176920 0 M V30 17 C 4.039943 2.846919 0.319393 0 M V30 18 C 4.918015 3.960313 -0.273009 0 M V30 19 C 5.401165 3.736958 -1.708961 0 M V30 20 N 4.329030 3.446570 -2.649465 0 M V30 21 C 3.271096 4.257084 -2.969903 0 VAL=3 M V30 22 C 2.580291 3.602138 -3.944376 0 VAL=3 M V30 23 N 3.199606 2.411082 -4.231849 0 M V30 24 C 4.244565 2.348120 -3.430529 0 VAL=3 M V30 25 H 7.451648 1.785286 -0.219015 0 M V30 26 H 7.349757 0.299540 0.760736 0 M V30 27 H 6.116899 3.375195 3.724261 0 M V30 28 H 7.839520 4.342124 5.222015 0 M V30 29 H 10.909978 2.653449 2.755326 0 M V30 30 H 9.215307 1.694874 1.267109 0 M V30 31 H 4.126862 2.864898 1.410536 0 M V30 32 H 2.983030 3.004558 0.047017 0 M V30 33 H 5.814759 4.084129 0.341390 0 M V30 34 H 4.354332 4.895963 -0.218280 0 M V30 35 H 6.099086 2.894546 -1.750739 0 M V30 36 H 5.930261 4.633469 -2.054017 0 M V30 37 H 3.108759 5.208878 -2.493077 0 M V30 38 H 1.692985 3.918139 -4.473444 0 M V30 39 H 4.943968 1.515738 -3.388455 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 4 M V30 3 1 1 23 M V30 4 1 2 3 M V30 5 1 3 4 M V30 6 1 3 16 M V30 7 1 4 5 M V30 8 1 5 6 M V30 9 1 6 7 M V30 10 1 6 16 M V30 11 1 7 8 M V30 12 1 7 25 M V30 13 1 7 26 M V30 14 1 8 9 M V30 15 1 9 10 M V30 16 1 9 15 M V30 17 1 10 11 M V30 18 1 10 27 M V30 19 1 11 12 M V30 20 1 11 28 M V30 21 1 12 13 M V30 22 1 12 14 M V30 23 1 14 15 M V30 24 1 14 29 M V30 25 1 15 30 M V30 26 1 16 17 M V30 27 1 17 18 M V30 28 1 17 31 M V30 29 1 17 32 M V30 30 1 18 19 M V30 31 1 18 33 M V30 32 1 18 34 M V30 33 1 19 20 M V30 34 1 19 35 M V30 35 1 19 36 M V30 36 1 20 21 M V30 37 1 20 24 M V30 38 1 21 22 M V30 39 1 21 37 M V30 40 1 22 23 M V30 41 1 22 38 M V30 42 1 23 24 M V30 43 1 24 39 M V30 END BOND M V30 END CTAB M END [\V3000]

1824afa2e13d804e79e2d62df697bc0f3efadbc7a4376eac1346014135b25537

[H]C1NC([H])N(C([H])([H])C([H])([H])C([H])([H])N2C(C([H])([H])OC3C([H])C([H])C(Cl)C([H])C3[H])NN3[K]4SC324)C1[H]

[XYZ] 39 K1 H15 C15 S1 N5 Cl1 O1 K 5.582 0.011 -1.216 S 3.364 0.858 -3.058 C 3.260 0.919 -1.371 N 3.267 -0.171 -0.599 N 3.432 0.219 0.716 C 3.487 1.519 0.728 C 3.707 2.349 1.958 O 4.804 3.245 1.848 C 6.083 2.786 1.941 C 7.051 3.698 2.377 C 8.371 3.299 2.504 C 8.740 1.990 2.196 Cl 10.381 1.511 2.355 C 7.787 1.084 1.754 C 6.458 1.479 1.620 N 3.408 2.024 -0.555 C 3.309 3.470 -0.778 C 3.346 3.945 -2.221 C 4.684 3.785 -2.964 N 5.839 3.667 -2.089 C 6.375 4.641 -1.273 C 7.499 4.089 -0.732 N 7.655 2.809 -1.187 C 6.650 2.588 -2.007 H 3.851 1.682 2.815 H 2.829 2.993 2.150 H 6.751 4.707 2.617 H 9.120 4.003 2.866 H 8.070 0.048 1.541 H 5.727 0.744 1.275 H 4.129 3.949 -0.222 H 2.365 3.810 -0.333 H 3.068 4.995 -2.195 H 2.589 3.417 -2.799 H 4.851 4.640 -3.634 H 4.642 2.862 -3.555 H 5.924 5.619 -1.189 H 8.202 4.552 -0.055 H 6.513 1.683 -2.597[\XYZ]

[V2000] ChemNLP 3D 39 43 0 0 0 0 0 0 0 0999 V2000 5.5817 0.0109 -1.2163 K 0 0 0 0 0 3 0 0 0 0 0 0 3.3642 0.8578 -3.0582 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2603 0.9187 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 -0.1714 -0.5994 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 0.2192 0.7164 N 0 0 0 0 0 2 0 0 0 0 0 0 3.4872 1.5185 0.7282 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7069 2.3492 1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8041 3.2446 1.8478 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0834 2.7856 1.9407 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0515 3.6981 2.3769 C 0 0 0 0 0 3 0 0 0 0 0 0 8.3710 3.2988 2.5037 C 0 0 0 0 0 3 0 0 0 0 0 0 8.7396 1.9898 2.1959 C 0 0 0 0 0 3 0 0 0 0 0 0 10.3811 1.5115 2.3553 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7874 1.0835 1.7544 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4576 1.4791 1.6203 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4083 2.0238 -0.5552 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3094 3.4702 -0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 3.9450 -2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6843 3.7846 -2.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8394 3.6669 -2.0887 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3749 4.6407 -1.2734 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4986 4.0891 -0.7317 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6551 2.8091 -1.1871 N 0 0 0 0 0 2 0 0 0 0 0 0 6.6505 2.5883 -2.0070 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8509 1.6821 2.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8285 2.9929 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7507 4.7070 2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1197 4.0034 2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0696 0.0483 1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 0.7436 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1285 3.9491 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3653 3.8100 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 4.9949 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5885 3.4172 -2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 4.6400 -3.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6420 2.8617 -3.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9238 5.6191 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2019 4.5516 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5131 1.6830 -2.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 2 3 1 0 3 4 1 0 3 16 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 16 1 0 7 8 1 0 7 25 1 0 7 26 1 0 8 9 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 27 1 0 11 12 1 0 11 28 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 29 1 0 15 30 1 0 16 17 1 0 17 18 1 0 17 31 1 0 17 32 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 20 1 0 19 35 1 0 19 36 1 0 20 21 1 0 20 24 1 0 21 22 1 0 21 37 1 0 22 23 1 0 22 38 1 0 23 24 1 0 24 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 43 0 0 0 M V30 BEGIN ATOM M V30 1 K 5.581673 0.010873 -1.216297 0 VAL=3 M V30 2 S 3.364154 0.857848 -3.058174 0 M V30 3 C 3.260329 0.918671 -1.370826 0 M V30 4 N 3.267253 -0.171372 -0.599417 0 M V30 5 N 3.431885 0.219215 0.716356 0 VAL=2 M V30 6 C 3.487206 1.518521 0.728163 0 VAL=3 M V30 7 C 3.706928 2.349238 1.958001 0 M V30 8 O 4.804082 3.244598 1.847802 0 M V30 9 C 6.083373 2.785590 1.940738 0 VAL=3 M V30 10 C 7.051491 3.698112 2.376947 0 VAL=3 M V30 11 C 8.371006 3.298841 2.503737 0 VAL=3 M V30 12 C 8.739621 1.989813 2.195853 0 VAL=3 M V30 13 Cl 10.381064 1.511473 2.355298 0 M V30 14 C 7.787377 1.083531 1.754412 0 VAL=3 M V30 15 C 6.457554 1.479072 1.620298 0 VAL=3 M V30 16 N 3.408252 2.023816 -0.555187 0 M V30 17 C 3.309424 3.470231 -0.778080 0 M V30 18 C 3.345762 3.945025 -2.220675 0 M V30 19 C 4.684261 3.784592 -2.963602 0 M V30 20 N 5.839431 3.666928 -2.088671 0 M V30 21 C 6.374950 4.640672 -1.273444 0 VAL=3 M V30 22 C 7.498633 4.089109 -0.731683 0 VAL=3 M V30 23 N 7.655065 2.809098 -1.187085 0 VAL=2 M V30 24 C 6.650476 2.588320 -2.007028 0 VAL=3 M V30 25 H 3.850902 1.682087 2.815063 0 M V30 26 H 2.828511 2.992910 2.150372 0 M V30 27 H 6.750691 4.707009 2.617474 0 M V30 28 H 9.119738 4.003395 2.866169 0 M V30 29 H 8.069599 0.048305 1.540543 0 M V30 30 H 5.726634 0.743607 1.275298 0 M V30 31 H 4.128518 3.949096 -0.222298 0 M V30 32 H 2.365326 3.810014 -0.333005 0 M V30 33 H 3.068426 4.994892 -2.195466 0 M V30 34 H 2.588525 3.417178 -2.799026 0 M V30 35 H 4.850959 4.639970 -3.633954 0 M V30 36 H 4.641964 2.861687 -3.555398 0 M V30 37 H 5.923765 5.619146 -1.189369 0 M V30 38 H 8.201891 4.551618 -0.054946 0 M V30 39 H 6.513111 1.682990 -2.596847 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 3 M V30 3 1 1 4 M V30 4 1 2 3 M V30 5 1 3 4 M V30 6 1 3 16 M V30 7 1 4 5 M V30 8 1 5 6 M V30 9 1 6 7 M V30 10 1 6 16 M V30 11 1 7 8 M V30 12 1 7 25 M V30 13 1 7 26 M V30 14 1 8 9 M V30 15 1 9 10 M V30 16 1 9 15 M V30 17 1 10 11 M V30 18 1 10 27 M V30 19 1 11 12 M V30 20 1 11 28 M V30 21 1 12 13 M V30 22 1 12 14 M V30 23 1 14 15 M V30 24 1 14 29 M V30 25 1 15 30 M V30 26 1 16 17 M V30 27 1 17 18 M V30 28 1 17 31 M V30 29 1 17 32 M V30 30 1 18 19 M V30 31 1 18 33 M V30 32 1 18 34 M V30 33 1 19 20 M V30 34 1 19 35 M V30 35 1 19 36 M V30 36 1 20 21 M V30 37 1 20 24 M V30 38 1 21 22 M V30 39 1 21 37 M V30 40 1 22 23 M V30 41 1 22 38 M V30 42 1 23 24 M V30 43 1 24 39 M V30 END BOND M V30 END CTAB M END [\V3000]

ed8aef271f5459cabd9607b839b95cf1ccc320850f0a258cc504b3728af2dd58

[H]C1NC([H])N(C([H])([H])C([H])([H])C([H])([H])N2C(C([H])([H])OC3C([H])C([H])C(Cl)C([H])C3[H])NN3[K]4SC324)C1[H]

[XYZ] 39 K1 H15 C15 S1 N5 Cl1 O1 K 2.984 3.086 -3.490 S 4.435 0.830 -2.711 C 5.170 2.303 -2.341 N 5.374 3.337 -3.156 N 5.964 4.342 -2.414 C 6.113 3.917 -1.196 C 6.802 4.728 -0.136 O 8.155 4.310 0.048 C 8.544 3.404 0.983 C 9.785 2.799 0.760 C 10.297 1.894 1.672 C 9.573 1.583 2.817 Cl 10.211 0.448 3.953 C 8.348 2.186 3.055 C 7.833 3.100 2.144 N 5.625 2.638 -1.079 C 5.327 1.840 0.093 C 4.254 2.495 0.974 C 2.941 2.808 0.250 N 2.096 1.637 0.089 C 1.647 0.801 1.085 C 0.815 -0.089 0.475 N 0.735 0.192 -0.860 C 1.512 1.224 -1.065 H 6.244 4.719 0.809 H 6.857 5.764 -0.491 H 10.342 3.058 -0.132 H 11.259 1.428 1.498 H 7.791 1.952 3.956 H 6.891 3.586 2.368 H 6.237 1.681 0.682 H 4.968 0.872 -0.292 H 4.639 3.435 1.379 H 4.055 1.832 1.821 H 3.145 3.212 -0.761 H 2.380 3.560 0.818 H 1.946 0.912 2.113 H 0.265 -0.909 0.908 H 1.679 1.715 -2.024[\XYZ]

[V2000] ChemNLP 3D 39 43 0 0 0 0 0 0 0 0999 V2000 2.9844 3.0859 -3.4901 K 0 0 0 0 0 3 0 0 0 0 0 0 4.4346 0.8295 -2.7110 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1699 2.3034 -2.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3739 3.3375 -3.1556 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9643 4.3419 -2.4144 N 0 0 0 0 0 2 0 0 0 0 0 0 6.1135 3.9167 -1.1958 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8020 4.7277 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1549 4.3099 0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5437 3.4041 0.9829 C 0 0 0 0 0 3 0 0 0 0 0 0 9.7847 2.7992 0.7600 C 0 0 0 0 0 3 0 0 0 0 0 0 10.2967 1.8942 1.6721 C 0 0 0 0 0 3 0 0 0 0 0 0 9.5733 1.5833 2.8169 C 0 0 0 0 0 3 0 0 0 0 0 0 10.2111 0.4481 3.9529 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3476 2.1860 3.0548 C 0 0 0 0 0 3 0 0 0 0 0 0 7.8328 3.1004 2.1437 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6252 2.6376 -1.0789 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3272 1.8398 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2544 2.4945 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9413 2.8079 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 1.6367 0.0885 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6472 0.8009 1.0846 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8149 -0.0894 0.4755 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7354 0.1918 -0.8602 N 0 0 0 0 0 2 0 0 0 0 0 0 1.5120 1.2242 -1.0651 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2443 4.7189 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8569 5.7645 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3417 3.0577 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2590 1.4282 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7911 1.9522 3.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8911 3.5865 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2368 1.6807 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9678 0.8722 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 3.4353 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0547 1.8322 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 3.2118 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 3.5601 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9462 0.9124 2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2652 -0.9091 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 1.7152 -2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 2 3 1 0 3 4 1 0 3 16 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 16 1 0 7 8 1 0 7 25 1 0 7 26 1 0 8 9 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 27 1 0 11 12 1 0 11 28 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 29 1 0 15 30 1 0 16 17 1 0 17 18 1 0 17 31 1 0 17 32 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 20 1 0 19 35 1 0 19 36 1 0 20 21 1 0 20 24 1 0 21 22 1 0 21 37 1 0 22 23 1 0 22 38 1 0 23 24 1 0 24 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 43 0 0 0 M V30 BEGIN ATOM M V30 1 K 2.984448 3.085913 -3.490091 0 VAL=3 M V30 2 S 4.434631 0.829529 -2.711009 0 M V30 3 C 5.169864 2.303427 -2.341466 0 M V30 4 N 5.373893 3.337469 -3.155593 0 M V30 5 N 5.964322 4.341875 -2.414419 0 VAL=2 M V30 6 C 6.113468 3.916742 -1.195836 0 VAL=3 M V30 7 C 6.801952 4.727749 -0.136427 0 M V30 8 O 8.154937 4.309888 0.047968 0 M V30 9 C 8.543730 3.404123 0.982912 0 VAL=3 M V30 10 C 9.784720 2.799158 0.760028 0 VAL=3 M V30 11 C 10.296712 1.894222 1.672056 0 VAL=3 M V30 12 C 9.573298 1.583269 2.816933 0 VAL=3 M V30 13 Cl 10.211114 0.448086 3.952911 0 M V30 14 C 8.347631 2.186011 3.054806 0 VAL=3 M V30 15 C 7.832792 3.100357 2.143661 0 VAL=3 M V30 16 N 5.625248 2.637555 -1.078873 0 M V30 17 C 5.327247 1.839824 0.092583 0 M V30 18 C 4.254356 2.494548 0.974462 0 M V30 19 C 2.941329 2.807882 0.249589 0 M V30 20 N 2.096099 1.636692 0.088537 0 M V30 21 C 1.647155 0.800861 1.084552 0 VAL=3 M V30 22 C 0.814895 -0.089353 0.475455 0 VAL=3 M V30 23 N 0.735413 0.191814 -0.860196 0 VAL=2 M V30 24 C 1.511994 1.224176 -1.065108 0 VAL=3 M V30 25 H 6.244256 4.718881 0.808794 0 M V30 26 H 6.856910 5.764463 -0.490561 0 M V30 27 H 10.341739 3.057689 -0.132456 0 M V30 28 H 11.259009 1.428186 1.498391 0 M V30 29 H 7.791077 1.952170 3.955977 0 M V30 30 H 6.891077 3.586453 2.368263 0 M V30 31 H 6.236778 1.680705 0.682341 0 M V30 32 H 4.967826 0.872167 -0.291718 0 M V30 33 H 4.639140 3.435302 1.379210 0 M V30 34 H 4.054695 1.832226 1.821345 0 M V30 35 H 3.145320 3.211831 -0.761382 0 M V30 36 H 2.380233 3.560110 0.817979 0 M V30 37 H 1.946204 0.912359 2.112811 0 M V30 38 H 0.265150 -0.909098 0.907984 0 M V30 39 H 1.678916 1.715206 -2.023888 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 3 M V30 3 1 1 4 M V30 4 1 2 3 M V30 5 1 3 4 M V30 6 1 3 16 M V30 7 1 4 5 M V30 8 1 5 6 M V30 9 1 6 7 M V30 10 1 6 16 M V30 11 1 7 8 M V30 12 1 7 25 M V30 13 1 7 26 M V30 14 1 8 9 M V30 15 1 9 10 M V30 16 1 9 15 M V30 17 1 10 11 M V30 18 1 10 27 M V30 19 1 11 12 M V30 20 1 11 28 M V30 21 1 12 13 M V30 22 1 12 14 M V30 23 1 14 15 M V30 24 1 14 29 M V30 25 1 15 30 M V30 26 1 16 17 M V30 27 1 17 18 M V30 28 1 17 31 M V30 29 1 17 32 M V30 30 1 18 19 M V30 31 1 18 33 M V30 32 1 18 34 M V30 33 1 19 20 M V30 34 1 19 35 M V30 35 1 19 36 M V30 36 1 20 21 M V30 37 1 20 24 M V30 38 1 21 22 M V30 39 1 21 37 M V30 40 1 22 23 M V30 41 1 22 38 M V30 42 1 23 24 M V30 43 1 24 39 M V30 END BOND M V30 END CTAB M END [\V3000]

3dbc4cd6098eb0c830091759cad1ef537fc113ec8e6afcfe988aded9c17c8fb5

[H]C1NC([H])N(C([H])([H])C([H])([H])C([H])([H])N2C(C([H])([H])OC3C([H])C([H])C(Cl)C([H])C3[H])NN3[K]4SC324)C1[H]

[XYZ] 39 K1 H15 C15 S1 N5 Cl1 O1 K 4.267 6.773 -2.548 S 2.706 4.519 -2.080 C 4.360 4.195 -2.256 N 5.190 4.662 -3.185 N 6.469 4.264 -2.836 C 6.383 3.552 -1.753 C 7.545 2.917 -1.061 O 7.546 3.365 0.294 C 8.470 2.897 1.178 C 8.367 3.387 2.483 C 9.251 2.962 3.459 C 10.244 2.044 3.135 Cl 11.344 1.506 4.353 C 10.356 1.560 1.841 C 9.472 1.984 0.857 N 5.082 3.454 -1.352 C 4.509 2.865 -0.160 C 3.586 1.708 -0.551 C 2.902 1.110 0.681 N 1.988 0.059 0.276 C 0.782 0.247 -0.355 C 0.313 -1.002 -0.630 N 1.205 -1.940 -0.187 C 2.205 -1.278 0.344 H 8.469 3.224 -1.570 H 7.465 1.819 -1.097 H 7.589 4.106 2.713 H 9.169 3.339 4.472 H 11.133 0.845 1.596 H 9.578 1.598 -0.150 H 3.924 3.648 0.349 H 5.311 2.528 0.502 H 4.154 0.935 -1.075 H 2.823 2.099 -1.237 H 2.336 1.882 1.215 H 3.639 0.681 1.367 H 0.377 1.229 -0.533 H -0.608 -1.289 -1.111 H 3.082 -1.717 0.792[\XYZ]

[V2000] ChemNLP 3D 39 43 0 0 0 0 0 0 0 0999 V2000 4.2674 6.7732 -2.5479 K 0 0 0 0 0 3 0 0 0 0 0 0 2.7060 4.5188 -2.0797 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3595 4.1948 -2.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1901 4.6622 -3.1851 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4691 4.2641 -2.8362 N 0 0 0 0 0 2 0 0 0 0 0 0 6.3828 3.5520 -1.7531 C 0 0 0 0 0 3 0 0 0 0 0 0 7.5448 2.9172 -1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5463 3.3653 0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4705 2.8973 1.1785 C 0 0 0 0 0 3 0 0 0 0 0 0 8.3669 3.3872 2.4829 C 0 0 0 0 0 3 0 0 0 0 0 0 9.2507 2.9617 3.4585 C 0 0 0 0 0 3 0 0 0 0 0 0 10.2435 2.0443 3.1349 C 0 0 0 0 0 3 0 0 0 0 0 0 11.3444 1.5064 4.3534 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.3558 1.5596 1.8408 C 0 0 0 0 0 3 0 0 0 0 0 0 9.4717 1.9842 0.8566 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0824 3.4538 -1.3516 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5089 2.8647 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5855 1.7081 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 1.1105 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9884 0.0591 0.2757 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7822 0.2469 -0.3549 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3126 -1.0019 -0.6296 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2050 -1.9399 -0.1873 N 0 0 0 0 0 2 0 0 0 0 0 0 2.2049 -1.2777 0.3437 C 0 0 0 0 0 3 0 0 0 0 0 0 8.4693 3.2239 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4655 1.8194 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5893 4.1064 2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1688 3.3387 4.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1334 0.8452 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5783 1.5978 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 3.6479 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 2.5281 0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1538 0.9351 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 2.0992 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 1.8815 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6387 0.6813 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 1.2289 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 -1.2892 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0816 -1.7166 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 2 3 1 0 3 4 1 0 3 16 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 16 1 0 7 8 1 0 7 25 1 0 7 26 1 0 8 9 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 27 1 0 11 12 1 0 11 28 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 29 1 0 15 30 1 0 16 17 1 0 17 18 1 0 17 31 1 0 17 32 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 20 1 0 19 35 1 0 19 36 1 0 20 21 1 0 20 24 1 0 21 22 1 0 21 37 1 0 22 23 1 0 22 38 1 0 23 24 1 0 24 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 43 0 0 0 M V30 BEGIN ATOM M V30 1 K 4.267441 6.773155 -2.547933 0 VAL=3 M V30 2 S 2.705956 4.518781 -2.079656 0 M V30 3 C 4.359538 4.194768 -2.256033 0 M V30 4 N 5.190149 4.662235 -3.185076 0 M V30 5 N 6.469071 4.264091 -2.836225 0 VAL=2 M V30 6 C 6.382802 3.552028 -1.753080 0 VAL=3 M V30 7 C 7.544820 2.917170 -1.061325 0 M V30 8 O 7.546347 3.365319 0.294293 0 M V30 9 C 8.470461 2.897312 1.178479 0 VAL=3 M V30 10 C 8.366889 3.387227 2.482851 0 VAL=3 M V30 11 C 9.250743 2.961710 3.458516 0 VAL=3 M V30 12 C 10.243514 2.044321 3.134871 0 VAL=3 M V30 13 Cl 11.344440 1.506426 4.353449 0 M V30 14 C 10.355776 1.559610 1.840821 0 VAL=3 M V30 15 C 9.471654 1.984216 0.856617 0 VAL=3 M V30 16 N 5.082424 3.453812 -1.351556 0 M V30 17 C 4.508883 2.864686 -0.159530 0 M V30 18 C 3.585534 1.708117 -0.550967 0 M V30 19 C 2.901698 1.110455 0.681310 0 M V30 20 N 1.988443 0.059050 0.275699 0 M V30 21 C 0.782184 0.246889 -0.354893 0 VAL=3 M V30 22 C 0.312641 -1.001936 -0.629648 0 VAL=3 M V30 23 N 1.204989 -1.939899 -0.187255 0 VAL=2 M V30 24 C 2.204850 -1.277728 0.343708 0 VAL=3 M V30 25 H 8.469286 3.223868 -1.570055 0 M V30 26 H 7.465484 1.819371 -1.096957 0 M V30 27 H 7.589283 4.106381 2.713409 0 M V30 28 H 9.168822 3.338734 4.471975 0 M V30 29 H 11.133426 0.845175 1.595899 0 M V30 30 H 9.578331 1.597774 -0.149752 0 M V30 31 H 3.923715 3.647890 0.348582 0 M V30 32 H 5.311443 2.528115 0.501742 0 M V30 33 H 4.153845 0.935073 -1.074955 0 M V30 34 H 2.823381 2.099184 -1.237228 0 M V30 35 H 2.335987 1.881507 1.214643 0 M V30 36 H 3.638663 0.681313 1.367257 0 M V30 37 H 0.376648 1.228883 -0.533455 0 M V30 38 H -0.607875 -1.289203 -1.110564 0 M V30 39 H 3.081579 -1.716617 0.791555 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 3 M V30 3 1 1 4 M V30 4 1 2 3 M V30 5 1 3 4 M V30 6 1 3 16 M V30 7 1 4 5 M V30 8 1 5 6 M V30 9 1 6 7 M V30 10 1 6 16 M V30 11 1 7 8 M V30 12 1 7 25 M V30 13 1 7 26 M V30 14 1 8 9 M V30 15 1 9 10 M V30 16 1 9 15 M V30 17 1 10 11 M V30 18 1 10 27 M V30 19 1 11 12 M V30 20 1 11 28 M V30 21 1 12 13 M V30 22 1 12 14 M V30 23 1 14 15 M V30 24 1 14 29 M V30 25 1 15 30 M V30 26 1 16 17 M V30 27 1 17 18 M V30 28 1 17 31 M V30 29 1 17 32 M V30 30 1 18 19 M V30 31 1 18 33 M V30 32 1 18 34 M V30 33 1 19 20 M V30 34 1 19 35 M V30 35 1 19 36 M V30 36 1 20 21 M V30 37 1 20 24 M V30 38 1 21 22 M V30 39 1 21 37 M V30 40 1 22 23 M V30 41 1 22 38 M V30 42 1 23 24 M V30 43 1 24 39 M V30 END BOND M V30 END CTAB M END [\V3000]

0d9d36bed1aecd05093bc88b9e87154b473553c28f2c20839c7fa9ea52484e50

[H]C1NC([H])N(C([H])([H])C([H])([H])C([H])([H])N2C3S[K]N3NC2C([H])([H])OC2C([H])C([H])C(Cl)C([H])C2[H])C1[H]

[XYZ] 39 K1 H15 C15 S1 N5 Cl1 O1 K 6.373 6.935 -3.640 S 5.851 4.253 -4.064 C 6.098 4.535 -2.412 N 6.913 5.413 -1.830 N 6.750 5.276 -0.469 C 5.882 4.330 -0.249 C 5.476 3.982 1.152 O 5.750 2.637 1.526 C 7.028 2.168 1.601 C 8.165 2.926 1.331 C 9.421 2.342 1.431 C 9.544 1.011 1.801 Cl 11.111 0.288 1.913 C 8.414 0.254 2.085 C 7.160 0.832 1.987 N 5.430 3.826 -1.437 C 4.502 2.783 -1.851 C 3.738 2.096 -0.728 C 2.760 1.077 -1.326 N 2.116 0.327 -0.265 C 2.489 -0.914 0.191 C 1.662 -1.185 1.239 N 0.807 -0.137 1.436 C 1.101 0.759 0.526 H 4.395 4.103 1.288 H 5.988 4.682 1.828 H 8.088 3.964 1.035 H 10.306 2.929 1.218 H 8.514 -0.784 2.379 H 6.270 0.256 2.211 H 5.083 2.046 -2.425 H 3.801 3.252 -2.559 H 3.174 2.826 -0.140 H 4.427 1.576 -0.059 H 3.290 0.370 -1.972 H 1.991 1.583 -1.919 H 3.282 -1.478 -0.271 H 1.627 -2.062 1.864 H 0.608 1.708 0.394[\XYZ]

[V2000] ChemNLP 3D 39 42 0 0 0 0 0 0 0 0999 V2000 6.3726 6.9345 -3.6396 K 0 0 0 0 0 2 0 0 0 0 0 0 5.8510 4.2528 -4.0645 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0984 4.5349 -2.4119 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9130 5.4128 -1.8300 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7498 5.2759 -0.4695 N 0 0 0 0 0 2 0 0 0 0 0 0 5.8822 4.3297 -0.2492 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4759 3.9819 1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 2.6367 1.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0283 2.1681 1.6011 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1653 2.9257 1.3312 C 0 0 0 0 0 3 0 0 0 0 0 0 9.4210 2.3416 1.4314 C 0 0 0 0 0 3 0 0 0 0 0 0 9.5438 1.0112 1.8014 C 0 0 0 0 0 3 0 0 0 0 0 0 11.1111 0.2884 1.9128 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4140 0.2542 2.0854 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1603 0.8318 1.9872 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4301 3.8257 -1.4372 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5020 2.7826 -1.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7379 2.0964 -0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 1.0765 -1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1155 0.3268 -0.2654 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 -0.9137 0.1910 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6624 -1.1848 1.2393 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8066 -0.1368 1.4362 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1010 0.7590 0.5257 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3947 4.1027 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 4.6817 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0882 3.9644 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3065 2.9291 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5143 -0.7839 2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2696 0.2565 2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 2.0465 -2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8006 3.2522 -2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1742 2.8257 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4271 1.5762 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2899 0.3701 -1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 1.5825 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2815 -1.4782 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6268 -2.0616 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6075 1.7075 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 1 0 3 4 1 0 3 16 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 16 1 0 7 8 1 0 7 25 1 0 7 26 1 0 8 9 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 27 1 0 11 12 1 0 11 28 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 29 1 0 15 30 1 0 16 17 1 0 17 18 1 0 17 31 1 0 17 32 1 0 18 19 1 0 18 33 1 0 18 34 1 0 19 20 1 0 19 35 1 0 19 36 1 0 20 21 1 0 20 24 1 0 21 22 1 0 21 37 1 0 22 23 1 0 22 38 1 0 23 24 1 0 24 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 K 6.372632 6.934525 -3.639561 0 VAL=2 M V30 2 S 5.850966 4.252763 -4.064470 0 M V30 3 C 6.098356 4.534930 -2.411927 0 VAL=3 M V30 4 N 6.912978 5.412835 -1.830001 0 M V30 5 N 6.749836 5.275935 -0.469456 0 VAL=2 M V30 6 C 5.882188 4.329670 -0.249179 0 VAL=3 M V30 7 C 5.475897 3.981915 1.151747 0 M V30 8 O 5.750038 2.636661 1.525843 0 M V30 9 C 7.028313 2.168144 1.601063 0 VAL=3 M V30 10 C 8.165273 2.925699 1.331215 0 VAL=3 M V30 11 C 9.421010 2.341606 1.431370 0 VAL=3 M V30 12 C 9.543793 1.011185 1.801354 0 VAL=3 M V30 13 Cl 11.111135 0.288391 1.912780 0 M V30 14 C 8.413982 0.254177 2.085427 0 VAL=3 M V30 15 C 7.160310 0.831779 1.987179 0 VAL=3 M V30 16 N 5.430129 3.825748 -1.437221 0 M V30 17 C 4.502005 2.782621 -1.851387 0 M V30 18 C 3.737901 2.096365 -0.728155 0 M V30 19 C 2.759594 1.076506 -1.326028 0 M V30 20 N 2.115512 0.326777 -0.265351 0 M V30 21 C 2.489404 -0.913696 0.191042 0 VAL=3 M V30 22 C 1.662372 -1.184833 1.239281 0 VAL=3 M V30 23 N 0.806585 -0.136845 1.436151 0 VAL=2 M V30 24 C 1.101037 0.758959 0.525718 0 VAL=3 M V30 25 H 4.394669 4.102679 1.287832 0 M V30 26 H 5.988437 4.681706 1.828471 0 M V30 27 H 8.088205 3.964366 1.034935 0 M V30 28 H 10.306474 2.929139 1.217742 0 M V30 29 H 8.514334 -0.783919 2.379091 0 M V30 30 H 6.269616 0.256490 2.211137 0 M V30 31 H 5.082608 2.046487 -2.424849 0 M V30 32 H 3.800607 3.252242 -2.559096 0 M V30 33 H 3.174167 2.825676 -0.139583 0 M V30 34 H 4.427141 1.576210 -0.059328 0 M V30 35 H 3.289850 0.370106 -1.971710 0 M V30 36 H 1.990615 1.582505 -1.919061 0 M V30 37 H 3.281549 -1.478153 -0.270553 0 M V30 38 H 1.626775 -2.061648 1.864366 0 M V30 39 H 0.607511 1.707540 0.393830 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 4 M V30 3 1 2 3 M V30 4 1 3 4 M V30 5 1 3 16 M V30 6 1 4 5 M V30 7 1 5 6 M V30 8 1 6 7 M V30 9 1 6 16 M V30 10 1 7 8 M V30 11 1 7 25 M V30 12 1 7 26 M V30 13 1 8 9 M V30 14 1 9 10 M V30 15 1 9 15 M V30 16 1 10 11 M V30 17 1 10 27 M V30 18 1 11 12 M V30 19 1 11 28 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 15 M V30 23 1 14 29 M V30 24 1 15 30 M V30 25 1 16 17 M V30 26 1 17 18 M V30 27 1 17 31 M V30 28 1 17 32 M V30 29 1 18 19 M V30 30 1 18 33 M V30 31 1 18 34 M V30 32 1 19 20 M V30 33 1 19 35 M V30 34 1 19 36 M V30 35 1 20 21 M V30 36 1 20 24 M V30 37 1 21 22 M V30 38 1 21 37 M V30 39 1 22 23 M V30 40 1 22 38 M V30 41 1 23 24 M V30 42 1 24 39 M V30 END BOND M V30 END CTAB M END [\V3000]

f8b7040166c0c84bbb242e157e92593328c3d358d8b9604bf85805fc5860e9ef

[H]OC1([H])C([H])(N2C([H])C([H])C(O)N([H])C2O)OC([H])(C([H])([H])OP(O)(O)O[H])C1([H])O[H].[Li]

[XYZ] 34 Li1 P1 H12 C9 N2 O9 O 1.963 1.036 0.657 C 2.888 0.281 0.369 C 3.830 -0.273 1.302 C 5.006 -0.738 0.828 N 5.283 -0.735 -0.508 C 6.697 -0.880 -0.970 O 7.547 -0.609 0.096 C 8.056 0.736 0.071 C 7.550 1.533 1.301 O 6.740 2.643 0.993 P 5.290 3.362 0.842 O 5.530 4.820 0.818 O 4.453 2.673 -0.202 O 4.452 2.932 2.260 C 7.693 1.326 -1.314 O 8.807 1.847 -1.980 C 7.064 0.136 -2.088 O 8.031 -0.470 -2.916 C 4.271 -0.587 -1.444 O 4.403 -0.867 -2.613 N 3.094 -0.091 -0.933 Li 3.063 2.444 0.950 H 3.608 -0.240 2.364 H 5.787 -1.128 1.473 H 6.848 -1.913 -1.302 H 9.158 0.647 0.160 H 8.423 1.933 1.840 H 7.028 0.835 1.965 H 4.761 3.334 3.084 H 6.961 2.128 -1.213 H 9.288 1.139 -2.451 H 6.206 0.466 -2.680 H 7.748 -0.517 -3.837 H 2.417 0.190 -1.627[\XYZ]

[V2000] ChemNLP 3D 34 34 0 0 0 0 0 0 0 0999 V2000 1.9627 1.0363 0.6573 O 0 0 0 0 0 1 0 0 0 0 0 0 2.8880 0.2815 0.3692 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8305 -0.2729 1.3022 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0061 -0.7385 0.8283 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2832 -0.7351 -0.5084 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6971 -0.8804 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5473 -0.6088 0.0964 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0563 0.7356 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5504 1.5334 1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7396 2.6431 0.9932 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2902 3.3622 0.8423 P 0 0 0 0 0 4 0 0 0 0 0 0 5.5302 4.8198 0.8183 O 0 0 0 0 0 1 0 0 0 0 0 0 4.4527 2.6728 -0.2020 O 0 0 0 0 0 1 0 0 0 0 0 0 4.4522 2.9316 2.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6934 1.3256 -1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8068 1.8472 -1.9802 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0636 0.1356 -2.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0308 -0.4701 -2.9160 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2712 -0.5869 -1.4442 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4032 -0.8675 -2.6125 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0942 -0.0908 -0.9332 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 2.4437 0.9502 Li 0 0 0 0 0 15 0 0 0 0 0 0 3.6076 -0.2398 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7868 -1.1281 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8480 -1.9126 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1584 0.6471 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4227 1.9330 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0275 0.8355 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7615 3.3343 3.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9611 2.1277 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2884 1.1389 -2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2059 0.4657 -2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7476 -0.5172 -3.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4168 0.1903 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 21 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 24 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 17 1 0 6 25 1 0 7 8 1 0 8 9 1 0 8 15 1 0 8 26 1 0 9 10 1 0 9 27 1 0 9 28 1 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 14 29 1 0 15 16 1 0 15 17 1 0 15 30 1 0 16 31 1 0 17 18 1 0 17 32 1 0 18 33 1 0 19 20 1 0 19 21 1 0 21 34 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 34 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.962666 1.036339 0.657282 0 VAL=1 M V30 2 C 2.888005 0.281497 0.369197 0 VAL=3 M V30 3 C 3.830478 -0.272915 1.302250 0 VAL=3 M V30 4 C 5.006103 -0.738474 0.828292 0 VAL=3 M V30 5 N 5.283199 -0.735131 -0.508351 0 M V30 6 C 6.697072 -0.880408 -0.969611 0 M V30 7 O 7.547330 -0.608779 0.096420 0 M V30 8 C 8.056298 0.735644 0.070609 0 M V30 9 C 7.550382 1.533418 1.300939 0 M V30 10 O 6.739632 2.643127 0.993165 0 M V30 11 P 5.290151 3.362190 0.842300 0 VAL=4 M V30 12 O 5.530210 4.819845 0.818332 0 VAL=1 M V30 13 O 4.452665 2.672791 -0.201964 0 VAL=1 M V30 14 O 4.452234 2.931583 2.259740 0 M V30 15 C 7.693405 1.325606 -1.314067 0 M V30 16 O 8.806803 1.847239 -1.980153 0 M V30 17 C 7.063607 0.135634 -2.087504 0 M V30 18 O 8.030794 -0.470125 -2.916006 0 M V30 19 C 4.271187 -0.586864 -1.444153 0 VAL=3 M V30 20 O 4.403190 -0.867478 -2.612514 0 VAL=1 M V30 21 N 3.094227 -0.090814 -0.933208 0 M V30 22 Li 3.062597 2.443700 0.950211 0 VAL=-1 M V30 23 H 3.607574 -0.239761 2.363545 0 M V30 24 H 5.786801 -1.128062 1.472530 0 M V30 25 H 6.847966 -1.912622 -1.302076 0 M V30 26 H 9.158415 0.647141 0.159939 0 M V30 27 H 8.422686 1.933019 1.840073 0 M V30 28 H 7.027516 0.835459 1.964856 0 M V30 29 H 4.761456 3.334320 3.083861 0 M V30 30 H 6.961112 2.127735 -1.213438 0 M V30 31 H 9.288399 1.138923 -2.451435 0 M V30 32 H 6.205884 0.465675 -2.679817 0 M V30 33 H 7.747630 -0.517171 -3.836665 0 M V30 34 H 2.416807 0.190341 -1.627143 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 21 M V30 4 1 3 4 M V30 5 1 3 23 M V30 6 1 4 5 M V30 7 1 4 24 M V30 8 1 5 6 M V30 9 1 5 19 M V30 10 1 6 7 M V30 11 1 6 17 M V30 12 1 6 25 M V30 13 1 7 8 M V30 14 1 8 9 M V30 15 1 8 15 M V30 16 1 8 26 M V30 17 1 9 10 M V30 18 1 9 27 M V30 19 1 9 28 M V30 20 1 10 11 M V30 21 1 11 12 M V30 22 1 11 13 M V30 23 1 11 14 M V30 24 1 14 29 M V30 25 1 15 16 M V30 26 1 15 17 M V30 27 1 15 30 M V30 28 1 16 31 M V30 29 1 17 18 M V30 30 1 17 32 M V30 31 1 18 33 M V30 32 1 19 20 M V30 33 1 19 21 M V30 34 1 21 34 M V30 END BOND M V30 END CTAB M END [\V3000]

4bf3a5fb65410761d76adc4d1047e83586aea3b914195b0200a1a7cfeb813c83

[H]OC1([H])C([H])(N2C([H])C([H])C(O[Li])N([H])C2O)OC([H])(C([H])([H])OP(O)(O)O[H])C1([H])O[H]

[XYZ] 34 Li1 P1 H12 C9 N2 O9 O 1.000 0.454 1.181 C 2.136 0.137 0.742 C 2.418 -0.274 -0.584 C 3.700 -0.573 -0.917 N 4.723 -0.504 -0.033 C 6.081 -0.866 -0.592 O 7.115 -0.671 0.294 C 7.876 0.500 -0.054 C 7.246 1.733 0.631 O 7.972 2.886 0.343 P 7.422 4.107 -0.715 O 6.949 3.441 -1.970 O 6.543 5.045 0.017 O 8.863 4.846 -0.921 C 7.804 0.526 -1.586 O 8.733 -0.339 -2.205 C 6.363 0.034 -1.835 O 6.213 -0.693 -3.017 C 4.522 -0.165 1.301 O 5.347 -0.144 2.169 N 3.198 0.166 1.585 Li -0.511 0.874 1.690 H 1.614 -0.332 -1.308 H 3.965 -0.892 -1.920 H 6.012 -1.931 -0.857 H 8.896 0.345 0.311 H 7.253 1.547 1.714 H 6.196 1.820 0.311 H 9.587 4.469 -1.418 H 7.961 1.521 -2.012 H 8.925 -1.137 -1.688 H 5.674 0.893 -1.844 H 7.097 -0.886 -3.384 H 3.030 0.416 2.555[\XYZ]

[V2000] ChemNLP 3D 34 35 0 0 0 0 0 0 0 0999 V2000 0.9996 0.4538 1.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1363 0.1370 0.7418 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4179 -0.2738 -0.5845 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7005 -0.5734 -0.9168 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7226 -0.5043 -0.0331 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0811 -0.8655 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1152 -0.6715 0.2937 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8757 0.5003 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2464 1.7326 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9718 2.8859 0.3426 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4216 4.1066 -0.7151 P 0 0 0 0 0 4 0 0 0 0 0 0 6.9486 3.4406 -1.9697 O 0 0 0 0 0 1 0 0 0 0 0 0 6.5427 5.0449 0.0172 O 0 0 0 0 0 1 0 0 0 0 0 0 8.8628 4.8457 -0.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8040 0.5261 -1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7327 -0.3393 -2.2054 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3626 0.0342 -1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2127 -0.6928 -3.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 -0.1654 1.3006 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3475 -0.1439 2.1689 O 0 0 0 0 0 1 0 0 0 0 0 0 3.1982 0.1656 1.5851 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5107 0.8743 1.6904 Li 0 0 0 0 0 1 0 0 0 0 0 0 1.6139 -0.3315 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 -0.8920 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0121 -1.9310 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8957 0.3453 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2530 1.5472 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1964 1.8203 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5870 4.4690 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9614 1.5212 -2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9252 -1.1367 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6744 0.8925 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0969 -0.8861 -3.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0302 0.4163 2.5548 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 21 1 0 3 4 1 0 3 23 1 0 4 5 1 0 4 24 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 17 1 0 6 25 1 0 7 8 1 0 8 9 1 0 8 15 1 0 8 26 1 0 9 10 1 0 9 27 1 0 9 28 1 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 14 29 1 0 15 16 1 0 15 17 1 0 15 30 1 0 16 31 1 0 17 18 1 0 17 32 1 0 18 33 1 0 19 20 1 0 19 21 1 0 21 34 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 34 35 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.999631 0.453787 1.180546 0 M V30 2 C 2.136349 0.137039 0.741821 0 VAL=3 M V30 3 C 2.417933 -0.273781 -0.584455 0 VAL=3 M V30 4 C 3.700484 -0.573394 -0.916753 0 VAL=3 M V30 5 N 4.722616 -0.504292 -0.033150 0 M V30 6 C 6.081143 -0.865539 -0.591809 0 M V30 7 O 7.115243 -0.671462 0.293673 0 M V30 8 C 7.875744 0.500279 -0.054152 0 M V30 9 C 7.246447 1.732621 0.630736 0 M V30 10 O 7.971818 2.885855 0.342605 0 M V30 11 P 7.421559 4.106568 -0.715084 0 VAL=4 M V30 12 O 6.948631 3.440631 -1.969720 0 VAL=1 M V30 13 O 6.542712 5.044885 0.017207 0 VAL=1 M V30 14 O 8.862846 4.845677 -0.921298 0 M V30 15 C 7.804047 0.526109 -1.586299 0 M V30 16 O 8.732722 -0.339338 -2.205352 0 M V30 17 C 6.362604 0.034179 -1.835053 0 M V30 18 O 6.212673 -0.692807 -3.017231 0 M V30 19 C 4.522038 -0.165417 1.300594 0 VAL=3 M V30 20 O 5.347466 -0.143854 2.168911 0 VAL=1 M V30 21 N 3.198204 0.165628 1.585096 0 M V30 22 Li -0.510675 0.874250 1.690370 0 VAL=1 M V30 23 H 1.613915 -0.331503 -1.307762 0 M V30 24 H 3.965294 -0.892044 -1.920069 0 M V30 25 H 6.012056 -1.931032 -0.857270 0 M V30 26 H 8.895691 0.345256 0.310764 0 M V30 27 H 7.253043 1.547163 1.713911 0 M V30 28 H 6.196434 1.820277 0.311058 0 M V30 29 H 9.586970 4.468981 -1.418400 0 M V30 30 H 7.961354 1.521197 -2.012329 0 M V30 31 H 8.925168 -1.136687 -1.687555 0 M V30 32 H 5.674385 0.892548 -1.843542 0 M V30 33 H 7.096863 -0.886145 -3.383670 0 M V30 34 H 3.030239 0.416306 2.554768 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 21 M V30 5 1 3 4 M V30 6 1 3 23 M V30 7 1 4 5 M V30 8 1 4 24 M V30 9 1 5 6 M V30 10 1 5 19 M V30 11 1 6 7 M V30 12 1 6 17 M V30 13 1 6 25 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 15 M V30 17 1 8 26 M V30 18 1 9 10 M V30 19 1 9 27 M V30 20 1 9 28 M V30 21 1 10 11 M V30 22 1 11 12 M V30 23 1 11 13 M V30 24 1 11 14 M V30 25 1 14 29 M V30 26 1 15 16 M V30 27 1 15 17 M V30 28 1 15 30 M V30 29 1 16 31 M V30 30 1 17 18 M V30 31 1 17 32 M V30 32 1 18 33 M V30 33 1 19 20 M V30 34 1 19 21 M V30 35 1 21 34 M V30 END BOND M V30 END CTAB M END [\V3000]

2adbf301153cec4d666895bee6d9a28d64ea3afc0d3cbee67ce9741029e03091

[H]C1C([H])C([H])C2C(C1[H])C([H])C1C(S)N([H])C(O)S1[K]13OC21O3

[XYZ] 24 K1 H6 C11 S2 N1 O3 O 5.888 -1.415 0.275 C 6.074 -0.221 0.355 N 6.227 0.489 1.507 C 6.185 1.878 1.416 S 6.346 2.864 2.703 C 5.935 2.258 0.035 C 5.466 3.460 -0.348 C 4.997 3.842 -1.678 C 5.435 5.067 -2.198 C 5.049 5.483 -3.461 C 4.203 4.687 -4.222 C 3.741 3.486 -3.704 C 4.116 3.050 -2.436 C 3.436 1.758 -1.925 O 3.235 0.872 -2.784 O 3.132 1.691 -0.717 S 6.145 0.866 -1.019 K 3.664 -0.662 -1.013 H 6.234 0.024 2.408 H 5.432 4.229 0.424 H 6.108 5.680 -1.608 H 5.409 6.429 -3.851 H 3.895 5.005 -5.211 H 3.067 2.865 -4.287[\XYZ]

[V2000] ChemNLP 3D 24 28 0 0 0 0 0 0 0 0999 V2000 5.8878 -1.4148 0.2747 O 0 0 0 0 0 1 0 0 0 0 0 0 6.0735 -0.2213 0.3547 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2270 0.4894 1.5071 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1851 1.8780 1.4164 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3455 2.8641 2.7031 S 0 0 0 0 0 1 0 0 0 0 0 0 5.9346 2.2582 0.0354 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4657 3.4598 -0.3482 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9974 3.8420 -1.6783 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4352 5.0669 -2.1977 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0487 5.4834 -3.4606 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2026 4.6867 -4.2221 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7413 3.4857 -3.7042 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1161 3.0499 -2.4360 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4364 1.7582 -1.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 0.8719 -2.7836 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1316 1.6914 -0.7166 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1454 0.8660 -1.0185 S 0 0 0 0 0 3 0 0 0 0 0 0 3.6639 -0.6618 -1.0130 K 0 0 0 0 0 4 0 0 0 0 0 0 6.2337 0.0244 2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4324 4.2292 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1084 5.6795 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4090 6.4290 -3.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8953 5.0052 -5.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 2.8650 -4.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 17 1 0 7 8 1 0 7 20 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 18 1 0 15 18 1 0 16 18 1 0 17 18 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 24 28 0 0 0 M V30 BEGIN ATOM M V30 1 O 5.887804 -1.414830 0.274689 0 VAL=1 M V30 2 C 6.073526 -0.221305 0.354661 0 VAL=3 M V30 3 N 6.227043 0.489392 1.507084 0 M V30 4 C 6.185085 1.878033 1.416383 0 VAL=3 M V30 5 S 6.345525 2.864110 2.703062 0 VAL=1 M V30 6 C 5.934628 2.258178 0.035398 0 VAL=3 M V30 7 C 5.465701 3.459837 -0.348183 0 VAL=3 M V30 8 C 4.997396 3.841990 -1.678296 0 VAL=3 M V30 9 C 5.435157 5.066856 -2.197671 0 VAL=3 M V30 10 C 5.048702 5.483434 -3.460621 0 VAL=3 M V30 11 C 4.202640 4.686731 -4.222141 0 VAL=3 M V30 12 C 3.741317 3.485735 -3.704227 0 VAL=3 M V30 13 C 4.116090 3.049903 -2.436018 0 VAL=3 M V30 14 C 3.436393 1.758203 -1.925120 0 M V30 15 O 3.235290 0.871937 -2.783638 0 M V30 16 O 3.131620 1.691400 -0.716581 0 M V30 17 S 6.145418 0.866036 -1.018534 0 VAL=3 M V30 18 K 3.663905 -0.661803 -1.013045 0 VAL=4 M V30 19 H 6.233669 0.024396 2.407536 0 M V30 20 H 5.432362 4.229167 0.423674 0 M V30 21 H 6.108400 5.679502 -1.608378 0 M V30 22 H 5.409010 6.429046 -3.850639 0 M V30 23 H 3.895273 5.005167 -5.211190 0 M V30 24 H 3.066713 2.865018 -4.286714 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 17 M V30 4 1 3 4 M V30 5 1 3 19 M V30 6 1 4 5 M V30 7 1 4 6 M V30 8 1 6 7 M V30 9 1 6 17 M V30 10 1 7 8 M V30 11 1 7 20 M V30 12 1 8 9 M V30 13 1 8 13 M V30 14 1 9 10 M V30 15 1 9 21 M V30 16 1 10 11 M V30 17 1 10 22 M V30 18 1 11 12 M V30 19 1 11 23 M V30 20 1 12 13 M V30 21 1 12 24 M V30 22 1 13 14 M V30 23 1 14 15 M V30 24 1 14 16 M V30 25 1 14 18 M V30 26 1 15 18 M V30 27 1 16 18 M V30 28 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

d3dada34aff7f4e6fa2e02ce93f7c0049898532e487cc575320e3861af7ee3ce

[H]C1C([H])C([H])C(C23O[K]2O3)C(C([H])C2SC(O)N([H])C2S)C1[H]

[XYZ] 24 K1 H6 C11 S2 N1 O3 O 8.697 0.712 2.196 C 7.642 0.847 1.635 N 6.612 -0.060 1.672 C 5.467 0.217 0.951 S 4.165 -0.769 0.913 C 5.608 1.493 0.271 C 4.664 1.972 -0.566 C 4.653 3.224 -1.298 C 5.308 4.365 -0.816 C 5.242 5.566 -1.502 C 4.521 5.656 -2.688 C 3.860 4.536 -3.174 C 3.917 3.325 -2.494 C 3.201 2.115 -3.108 O 2.073 2.322 -3.608 O 3.808 1.019 -3.103 S 7.160 2.220 0.642 K 2.675 0.693 -5.138 H 6.717 -0.911 2.210 H 3.803 1.316 -0.709 H 5.846 4.319 0.125 H 5.751 6.438 -1.109 H 4.472 6.596 -3.226 H 3.289 4.595 -4.101[\XYZ]

[V2000] ChemNLP 3D 24 27 0 0 0 0 0 0 0 0999 V2000 8.6971 0.7122 2.1959 O 0 0 0 0 0 1 0 0 0 0 0 0 7.6422 0.8470 1.6355 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6123 -0.0597 1.6721 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4671 0.2165 0.9515 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1650 -0.7689 0.9132 S 0 0 0 0 0 1 0 0 0 0 0 0 5.6084 1.4930 0.2709 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6639 1.9722 -0.5660 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6526 3.2242 -1.2976 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3079 4.3655 -0.8160 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2415 5.5660 -1.5024 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5209 5.6560 -2.6881 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8602 4.5362 -3.1736 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9169 3.3251 -2.4940 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2009 2.1147 -3.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0727 2.3217 -3.6077 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 1.0193 -3.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1602 2.2197 0.6423 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 0.6933 -5.1377 K 0 0 0 0 0 3 0 0 0 0 0 0 6.7170 -0.9106 2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8033 1.3156 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8462 4.3185 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7507 6.4384 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 6.5963 -3.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 4.5953 -4.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 17 1 0 3 4 1 0 3 19 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 17 1 0 7 8 1 0 7 20 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 21 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 18 1 0 15 18 1 0 16 18 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 24 27 0 0 0 M V30 BEGIN ATOM M V30 1 O 8.697102 0.712181 2.195937 0 VAL=1 M V30 2 C 7.642171 0.846954 1.635498 0 VAL=3 M V30 3 N 6.612269 -0.059665 1.672118 0 M V30 4 C 5.467105 0.216518 0.951484 0 VAL=3 M V30 5 S 4.164954 -0.768931 0.913173 0 VAL=1 M V30 6 C 5.608410 1.493028 0.270872 0 VAL=3 M V30 7 C 4.663930 1.972176 -0.566014 0 VAL=3 M V30 8 C 4.652590 3.224183 -1.297613 0 VAL=3 M V30 9 C 5.307913 4.365474 -0.816037 0 VAL=3 M V30 10 C 5.241525 5.566010 -1.502356 0 VAL=3 M V30 11 C 4.520931 5.656032 -2.688055 0 VAL=3 M V30 12 C 3.860163 4.536152 -3.173629 0 VAL=3 M V30 13 C 3.916933 3.325066 -2.493973 0 VAL=3 M V30 14 C 3.200865 2.114718 -3.108091 0 M V30 15 O 2.072664 2.321694 -3.607748 0 M V30 16 O 3.808089 1.019270 -3.102968 0 M V30 17 S 7.160190 2.219718 0.642278 0 M V30 18 K 2.675433 0.693259 -5.137675 0 VAL=3 M V30 19 H 6.716983 -0.910596 2.209750 0 M V30 20 H 3.803270 1.315567 -0.708501 0 M V30 21 H 5.846153 4.318504 0.124753 0 M V30 22 H 5.750677 6.438420 -1.109062 0 M V30 23 H 4.472221 6.596264 -3.226149 0 M V30 24 H 3.289407 4.595326 -4.101264 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 17 M V30 4 1 3 4 M V30 5 1 3 19 M V30 6 1 4 5 M V30 7 1 4 6 M V30 8 1 6 7 M V30 9 1 6 17 M V30 10 1 7 8 M V30 11 1 7 20 M V30 12 1 8 9 M V30 13 1 8 13 M V30 14 1 9 10 M V30 15 1 9 21 M V30 16 1 10 11 M V30 17 1 10 22 M V30 18 1 11 12 M V30 19 1 11 23 M V30 20 1 12 13 M V30 21 1 12 24 M V30 22 1 13 14 M V30 23 1 14 15 M V30 24 1 14 16 M V30 25 1 14 18 M V30 26 1 15 18 M V30 27 1 16 18 M V30 END BOND M V30 END CTAB M END [\V3000]

9f209c08188c4d7edfdd64f0e1406287648bb9b7fa1cca91919ac768d20d58ee

[H]C(C(O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C1C(O)N2C(C(O)O[Li])C(C([H])([H])OC(O)C([H])([H])[H])C([H])([H])SC12[H]

[XYZ] 44 Li1 H18 C16 S1 N1 O7 C 0.744 -0.245 1.546 C 2.209 -0.242 1.881 O 2.617 -0.416 3.015 O 2.966 -0.020 0.827 C 4.411 0.108 0.894 C 5.016 -1.105 1.556 C 5.396 -1.022 2.834 C 5.601 0.370 3.583 O 4.899 0.569 4.589 O 6.435 1.084 3.045 N 5.728 -2.179 3.560 C 5.028 -2.668 4.633 O 4.244 -2.134 5.387 C 5.452 -4.060 4.322 C 5.337 -5.261 4.882 C 5.841 -6.521 4.260 O 5.662 -7.601 4.767 O 6.487 -6.285 3.127 C 7.033 -7.352 2.298 C 5.895 -8.257 1.823 C 7.660 -6.616 1.112 C 8.092 -8.124 3.085 C 5.993 -3.522 3.018 S 4.858 -3.901 1.653 C 5.047 -2.356 0.717 Li 3.551 -0.573 4.600 H 0.236 -1.016 2.125 H 0.576 -0.397 0.483 H 0.330 0.723 1.836 H 4.654 1.031 1.431 H 4.722 0.205 -0.152 H 4.861 -5.385 5.849 H 5.138 -7.664 1.310 H 5.429 -8.772 2.662 H 6.286 -9.002 1.131 H 6.912 -5.970 0.649 H 8.023 -7.327 0.371 H 8.494 -6.000 1.446 H 7.643 -8.665 3.916 H 8.840 -7.437 3.481 H 8.585 -8.840 2.428 H 7.041 -3.699 2.770 H 4.219 -2.358 0.005 H 5.981 -2.378 0.145[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 0.7442 -0.2449 1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 -0.2422 1.8812 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6165 -0.4164 3.0148 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9655 -0.0201 0.8268 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 0.1075 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0156 -1.1054 1.5556 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3959 -1.0223 2.8343 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6014 0.3698 3.5827 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8995 0.5689 4.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 1.0835 3.0446 O 0 0 0 0 0 1 0 0 0 0 0 0 5.7282 -2.1788 3.5597 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0278 -2.6680 4.6334 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2438 -2.1335 5.3866 O 0 0 0 0 0 1 0 0 0 0 0 0 5.4523 -4.0598 4.3217 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3375 -5.2606 4.8821 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8408 -6.5207 4.2596 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6617 -7.6006 4.7675 O 0 0 0 0 0 1 0 0 0 0 0 0 6.4874 -6.2846 3.1266 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 -7.3523 2.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8955 -8.2571 1.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6598 -6.6160 1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0925 -8.1239 3.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9929 -3.5221 3.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8585 -3.9005 1.6533 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0474 -2.3559 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 -0.5728 4.5996 Li 0 0 0 0 0 1 0 0 0 0 0 0 0.2364 -1.0158 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 -0.3967 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3300 0.7225 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 1.0313 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7217 0.2054 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8613 -5.3853 5.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1382 -7.6638 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4293 -8.7718 2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2859 -9.0016 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 -5.9702 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0230 -7.3268 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4938 -5.9998 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6428 -8.6648 3.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8402 -7.4367 3.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5851 -8.8401 2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0411 -3.6987 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2192 -2.3577 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9806 -2.3775 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 30 1 0 5 31 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 1 0 9 26 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 23 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 20 33 1 0 20 34 1 0 20 35 1 0 21 36 1 0 21 37 1 0 21 38 1 0 22 39 1 0 22 40 1 0 22 41 1 0 23 24 1 0 23 42 1 0 24 25 1 0 25 43 1 0 25 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.744224 -0.244864 1.546262 0 M V30 2 C 2.208968 -0.242179 1.881242 0 VAL=3 M V30 3 O 2.616542 -0.416409 3.014793 0 VAL=1 M V30 4 O 2.965542 -0.020070 0.826832 0 M V30 5 C 4.410560 0.107515 0.893521 0 M V30 6 C 5.015607 -1.105362 1.555587 0 VAL=3 M V30 7 C 5.395877 -1.022330 2.834313 0 VAL=3 M V30 8 C 5.601370 0.369847 3.582674 0 VAL=3 M V30 9 O 4.899472 0.568944 4.588725 0 M V30 10 O 6.434676 1.083500 3.044640 0 VAL=1 M V30 11 N 5.728200 -2.178820 3.559714 0 M V30 12 C 5.027753 -2.668039 4.633376 0 VAL=3 M V30 13 O 4.243828 -2.133507 5.386636 0 VAL=1 M V30 14 C 5.452291 -4.059824 4.321666 0 VAL=3 M V30 15 C 5.337483 -5.260579 4.882066 0 VAL=3 M V30 16 C 5.840774 -6.520700 4.259619 0 VAL=3 M V30 17 O 5.661674 -7.600620 4.767456 0 VAL=1 M V30 18 O 6.487373 -6.284571 3.126630 0 M V30 19 C 7.033010 -7.352307 2.298227 0 M V30 20 C 5.895454 -8.257052 1.823203 0 M V30 21 C 7.659795 -6.616009 1.111794 0 M V30 22 C 8.092496 -8.123904 3.084995 0 M V30 23 C 5.992889 -3.522095 3.018240 0 M V30 24 S 4.858499 -3.900517 1.653323 0 M V30 25 C 5.047365 -2.355918 0.716820 0 M V30 26 Li 3.551449 -0.572818 4.599614 0 VAL=1 M V30 27 H 0.236372 -1.015809 2.124969 0 M V30 28 H 0.575505 -0.396691 0.482806 0 M V30 29 H 0.330015 0.722534 1.835996 0 M V30 30 H 4.654201 1.031273 1.431340 0 M V30 31 H 4.721719 0.205407 -0.151514 0 M V30 32 H 4.861299 -5.385340 5.849453 0 M V30 33 H 5.138201 -7.663777 1.310388 0 M V30 34 H 5.429307 -8.771805 2.661818 0 M V30 35 H 6.285915 -9.001645 1.130800 0 M V30 36 H 6.912497 -5.970199 0.649298 0 M V30 37 H 8.023034 -7.326823 0.370805 0 M V30 38 H 8.493784 -5.999824 1.446216 0 M V30 39 H 7.642825 -8.664815 3.916023 0 M V30 40 H 8.840245 -7.436696 3.480661 0 M V30 41 H 8.585095 -8.840090 2.428367 0 M V30 42 H 7.041145 -3.698686 2.769652 0 M V30 43 H 4.219247 -2.357716 0.004580 0 M V30 44 H 5.980626 -2.377508 0.144578 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 1 28 M V30 4 1 1 29 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 4 5 M V30 8 1 5 6 M V30 9 1 5 30 M V30 10 1 5 31 M V30 11 1 6 7 M V30 12 1 6 25 M V30 13 1 7 8 M V30 14 1 7 11 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 9 26 M V30 18 1 11 12 M V30 19 1 11 23 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 15 M V30 23 1 14 23 M V30 24 1 15 16 M V30 25 1 15 32 M V30 26 1 16 17 M V30 27 1 16 18 M V30 28 1 18 19 M V30 29 1 19 20 M V30 30 1 19 21 M V30 31 1 19 22 M V30 32 1 20 33 M V30 33 1 20 34 M V30 34 1 20 35 M V30 35 1 21 36 M V30 36 1 21 37 M V30 37 1 21 38 M V30 38 1 22 39 M V30 39 1 22 40 M V30 40 1 22 41 M V30 41 1 23 24 M V30 42 1 23 42 M V30 43 1 24 25 M V30 44 1 25 43 M V30 45 1 25 44 M V30 END BOND M V30 END CTAB M END [\V3000]

f5cb24e6265b79509308d581c21e24c0ddf856b2a56ca12690b1af3d3b09b96f

[H]C(C(O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C1C(O)N2C(C(O)O)C(C([H])([H])OC(O)C([H])([H])[H])C([H])([H])SC12[H].[Li]

[XYZ] 44 Li1 H18 C16 S1 N1 O7 C 0.692 -0.622 1.307 C 2.052 -0.296 1.853 O 2.393 -0.567 2.988 O 2.811 0.311 0.961 C 4.174 0.703 1.260 C 4.971 -0.512 1.663 C 5.372 -0.641 2.930 C 5.451 0.545 3.991 O 4.421 0.742 4.663 O 6.523 1.124 3.990 N 5.860 -1.866 3.415 C 5.190 -2.570 4.387 O 4.368 -2.202 5.197 C 5.692 -3.862 3.847 C 5.709 -5.146 4.194 C 6.357 -6.160 3.309 O 6.949 -5.869 2.298 O 6.196 -7.380 3.796 C 6.720 -8.559 3.119 C 8.244 -8.469 3.031 C 6.294 -9.721 4.018 C 6.082 -8.685 1.734 C 6.165 -3.085 2.642 S 4.992 -3.266 1.269 C 5.135 -1.579 0.611 Li 3.392 -0.695 4.540 H 0.230 -1.414 1.894 H 0.761 -0.922 0.263 H 0.069 0.272 1.363 H 4.157 1.458 2.056 H 4.538 1.157 0.333 H 5.279 -5.496 5.126 H 8.671 -8.278 4.016 H 8.547 -7.668 2.358 H 8.641 -9.411 2.654 H 6.703 -9.586 5.018 H 6.652 -10.667 3.613 H 5.207 -9.760 4.095 H 6.399 -7.875 1.079 H 4.996 -8.664 1.816 H 6.381 -9.632 1.285 H 7.209 -3.169 2.335 H 4.348 -1.500 -0.143 H 6.098 -1.459 0.105[\XYZ]

[V2000] ChemNLP 3D 44 44 0 0 0 0 0 0 0 0999 V2000 0.6917 -0.6222 1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 -0.2963 1.8529 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3935 -0.5672 2.9881 O 0 0 0 0 0 1 0 0 0 0 0 0 2.8106 0.3111 0.9608 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1743 0.7033 1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9711 -0.5120 1.6631 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3715 -0.6414 2.9303 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4513 0.5449 3.9905 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4208 0.7420 4.6627 O 0 0 0 0 0 1 0 0 0 0 0 0 6.5231 1.1235 3.9900 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8596 -1.8662 3.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1901 -2.5697 4.3868 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3678 -2.2015 5.1970 O 0 0 0 0 0 1 0 0 0 0 0 0 5.6916 -3.8623 3.8470 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7092 -5.1464 4.1941 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3571 -6.1603 3.3094 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9490 -5.8689 2.2981 O 0 0 0 0 0 1 0 0 0 0 0 0 6.1960 -7.3796 3.7961 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7196 -8.5594 3.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2444 -8.4691 3.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2935 -9.7214 4.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0821 -8.6851 1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1647 -3.0853 2.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9919 -3.2658 1.2692 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5785 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.6950 4.5402 Li 0 0 0 0 0 15 0 0 0 0 0 0 0.2304 -1.4141 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 -0.9215 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0688 0.2718 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 1.4585 2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 1.1575 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2793 -5.4963 5.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6706 -8.2780 4.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5471 -7.6681 2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6406 -9.4106 2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7035 -9.5855 5.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6521 -10.6666 3.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2067 -9.7601 4.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3990 -7.8745 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9956 -8.6637 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3807 -9.6319 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2092 -3.1690 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3483 -1.4997 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0985 -1.4593 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 30 1 0 5 31 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 23 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 20 33 1 0 20 34 1 0 20 35 1 0 21 36 1 0 21 37 1 0 21 38 1 0 22 39 1 0 22 40 1 0 22 41 1 0 23 24 1 0 23 42 1 0 24 25 1 0 25 43 1 0 25 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 44 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.691679 -0.622152 1.307082 0 M V30 2 C 2.051779 -0.296302 1.852924 0 VAL=3 M V30 3 O 2.393463 -0.567156 2.988078 0 VAL=1 M V30 4 O 2.810620 0.311104 0.960849 0 M V30 5 C 4.174344 0.703289 1.259662 0 M V30 6 C 4.971063 -0.511986 1.663076 0 VAL=3 M V30 7 C 5.371503 -0.641358 2.930278 0 VAL=3 M V30 8 C 5.451300 0.544869 3.990550 0 VAL=3 M V30 9 O 4.420828 0.742049 4.662680 0 VAL=1 M V30 10 O 6.523148 1.123516 3.989960 0 VAL=1 M V30 11 N 5.859566 -1.866190 3.415014 0 M V30 12 C 5.190132 -2.569734 4.386839 0 VAL=3 M V30 13 O 4.367820 -2.201536 5.196987 0 VAL=1 M V30 14 C 5.691608 -3.862268 3.846984 0 VAL=3 M V30 15 C 5.709178 -5.146366 4.194116 0 VAL=3 M V30 16 C 6.357056 -6.160334 3.309363 0 VAL=3 M V30 17 O 6.948995 -5.868931 2.298141 0 VAL=1 M V30 18 O 6.196025 -7.379563 3.796100 0 M V30 19 C 6.719614 -8.559420 3.118574 0 M V30 20 C 8.244364 -8.469085 3.031073 0 M V30 21 C 6.293541 -9.721421 4.018482 0 M V30 22 C 6.082109 -8.685137 1.733524 0 M V30 23 C 6.164749 -3.085257 2.641560 0 M V30 24 S 4.991910 -3.265789 1.269170 0 M V30 25 C 5.135033 -1.578535 0.610692 0 M V30 26 Li 3.391741 -0.694995 4.540205 0 VAL=-1 M V30 27 H 0.230355 -1.414058 1.894318 0 M V30 28 H 0.761428 -0.921550 0.263210 0 M V30 29 H 0.068834 0.271751 1.362811 0 M V30 30 H 4.156975 1.458482 2.056095 0 M V30 31 H 4.538480 1.157495 0.333004 0 M V30 32 H 5.279301 -5.496281 5.125892 0 M V30 33 H 8.670598 -8.277960 4.015710 0 M V30 34 H 8.547144 -7.668085 2.358481 0 M V30 35 H 8.640637 -9.410559 2.653611 0 M V30 36 H 6.703471 -9.585550 5.018140 0 M V30 37 H 6.652136 -10.666576 3.612742 0 M V30 38 H 5.206702 -9.760061 4.094689 0 M V30 39 H 6.399016 -7.874505 1.078963 0 M V30 40 H 4.995643 -8.663656 1.816021 0 M V30 41 H 6.380659 -9.631922 1.284659 0 M V30 42 H 7.209157 -3.169050 2.335002 0 M V30 43 H 4.348254 -1.499665 -0.142698 0 M V30 44 H 6.098453 -1.459293 0.105117 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 1 28 M V30 4 1 1 29 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 4 5 M V30 8 1 5 6 M V30 9 1 5 30 M V30 10 1 5 31 M V30 11 1 6 7 M V30 12 1 6 25 M V30 13 1 7 8 M V30 14 1 7 11 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 11 12 M V30 18 1 11 23 M V30 19 1 12 13 M V30 20 1 12 14 M V30 21 1 14 15 M V30 22 1 14 23 M V30 23 1 15 16 M V30 24 1 15 32 M V30 25 1 16 17 M V30 26 1 16 18 M V30 27 1 18 19 M V30 28 1 19 20 M V30 29 1 19 21 M V30 30 1 19 22 M V30 31 1 20 33 M V30 32 1 20 34 M V30 33 1 20 35 M V30 34 1 21 36 M V30 35 1 21 37 M V30 36 1 21 38 M V30 37 1 22 39 M V30 38 1 22 40 M V30 39 1 22 41 M V30 40 1 23 24 M V30 41 1 23 42 M V30 42 1 24 25 M V30 43 1 25 43 M V30 44 1 25 44 M V30 END BOND M V30 END CTAB M END [\V3000]

716a4ba6fdad53f465522651254627799cf257835d74110dd9c4a69136ffb4bd

[H]C(C(O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C1C(O)N2C(C(O)O)C(C([H])([H])OC(O)C([H])([H])[H])C([H])([H])SC12[H].[Li]

[XYZ] 44 Li1 H18 C16 S1 N1 O7 C 2.018 1.936 3.834 C 2.532 0.729 3.095 O 2.586 -0.373 3.607 O 2.915 1.047 1.879 C 3.533 0.226 0.866 C 4.259 -1.005 1.353 C 5.094 -0.919 2.393 C 5.555 0.450 3.066 O 5.118 0.651 4.216 O 6.287 1.130 2.366 N 5.699 -2.073 2.920 C 5.515 -2.607 4.165 O 5.069 -2.124 5.187 C 5.864 -3.966 3.670 C 6.085 -5.189 4.145 C 6.391 -6.307 3.202 O 6.606 -6.132 2.026 O 6.394 -7.464 3.840 C 6.607 -8.738 3.164 C 7.959 -8.740 2.449 C 6.596 -9.765 4.298 C 5.454 -8.979 2.187 C 5.801 -3.393 2.276 S 4.225 -3.806 1.486 C 4.009 -2.262 0.558 Li 4.031 -0.656 4.762 H 1.143 1.665 4.425 H 1.779 2.747 3.149 H 2.808 2.270 4.512 H 4.225 0.910 0.355 H 2.740 -0.048 0.158 H 6.070 -5.419 5.205 H 8.753 -8.454 3.139 H 7.956 -8.045 1.611 H 8.163 -9.740 2.070 H 7.394 -9.540 5.006 H 6.748 -10.767 3.902 H 5.644 -9.733 4.826 H 5.468 -8.236 1.391 H 4.499 -8.919 2.707 H 5.550 -9.969 1.742 H 6.665 -3.511 1.621 H 2.977 -2.299 0.201 H 4.663 -2.267 -0.322[\XYZ]

[V2000] ChemNLP 3D 44 44 0 0 0 0 0 0 0 0999 V2000 2.0177 1.9356 3.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 0.7291 3.0947 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5862 -0.3731 3.6067 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9148 1.0470 1.8795 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 0.2262 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2593 -1.0047 1.3533 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0943 -0.9191 2.3933 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5550 0.4503 3.0658 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1182 0.6515 4.2162 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2874 1.1297 2.3662 O 0 0 0 0 0 1 0 0 0 0 0 0 5.6993 -2.0726 2.9197 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5148 -2.6067 4.1655 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0687 -2.1241 5.1865 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8645 -3.9664 3.6703 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0854 -5.1889 4.1452 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3910 -6.3070 3.2017 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6058 -6.1318 2.0262 O 0 0 0 0 0 1 0 0 0 0 0 0 6.3940 -7.4645 3.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6066 -8.7380 3.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9587 -8.7396 2.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 -9.7651 4.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4541 -8.9792 2.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8006 -3.3932 2.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2249 -3.8059 1.4862 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0086 -2.2622 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0315 -0.6559 4.7622 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.1429 1.6651 4.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 2.7471 3.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 2.2696 4.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2253 0.9102 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 -0.0479 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0702 -5.4192 5.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7525 -8.4537 3.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9561 -8.0453 1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1630 -9.7402 2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3940 -9.5403 5.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7480 -10.7675 3.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6438 -9.7327 4.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4685 -8.2357 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 -8.9187 2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5503 -9.9687 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6653 -3.5108 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -2.2990 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6627 -2.2670 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 30 1 0 5 31 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 23 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 20 33 1 0 20 34 1 0 20 35 1 0 21 36 1 0 21 37 1 0 21 38 1 0 22 39 1 0 22 40 1 0 22 41 1 0 23 24 1 0 23 42 1 0 24 25 1 0 25 43 1 0 25 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 44 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.017740 1.935615 3.833532 0 M V30 2 C 2.532365 0.729137 3.094711 0 VAL=3 M V30 3 O 2.586189 -0.373080 3.606705 0 VAL=1 M V30 4 O 2.914808 1.047028 1.879466 0 M V30 5 C 3.533055 0.226190 0.866091 0 M V30 6 C 4.259271 -1.004692 1.353329 0 VAL=3 M V30 7 C 5.094345 -0.919099 2.393333 0 VAL=3 M V30 8 C 5.555043 0.450300 3.065818 0 VAL=3 M V30 9 O 5.118159 0.651485 4.216246 0 VAL=1 M V30 10 O 6.287412 1.129670 2.366160 0 VAL=1 M V30 11 N 5.699280 -2.072610 2.919692 0 M V30 12 C 5.514825 -2.606683 4.165458 0 VAL=3 M V30 13 O 5.068746 -2.124133 5.186527 0 VAL=1 M V30 14 C 5.864455 -3.966429 3.670333 0 VAL=3 M V30 15 C 6.085403 -5.188939 4.145239 0 VAL=3 M V30 16 C 6.391031 -6.307004 3.201707 0 VAL=3 M V30 17 O 6.605838 -6.131757 2.026163 0 VAL=1 M V30 18 O 6.393982 -7.464477 3.839985 0 M V30 19 C 6.606599 -8.738038 3.163872 0 M V30 20 C 7.958675 -8.739585 2.449251 0 M V30 21 C 6.596258 -9.765098 4.298260 0 M V30 22 C 5.454148 -8.979241 2.186783 0 M V30 23 C 5.800566 -3.393175 2.276429 0 M V30 24 S 4.224883 -3.805942 1.486159 0 M V30 25 C 4.008639 -2.262247 0.558471 0 M V30 26 Li 4.031453 -0.655884 4.762242 0 VAL=-1 M V30 27 H 1.142900 1.665073 4.424843 0 M V30 28 H 1.779140 2.747141 3.148938 0 M V30 29 H 2.808332 2.269568 4.512451 0 M V30 30 H 4.225261 0.910213 0.354851 0 M V30 31 H 2.740093 -0.047867 0.157912 0 M V30 32 H 6.070160 -5.419243 5.204602 0 M V30 33 H 8.752518 -8.453709 3.138973 0 M V30 34 H 7.956058 -8.045291 1.611300 0 M V30 35 H 8.163040 -9.740214 2.070476 0 M V30 36 H 7.393973 -9.540314 5.005524 0 M V30 37 H 6.748044 -10.767462 3.902174 0 M V30 38 H 5.643799 -9.732745 4.826467 0 M V30 39 H 5.468455 -8.235729 1.391371 0 M V30 40 H 4.498964 -8.918686 2.707403 0 M V30 41 H 5.550293 -9.968662 1.742130 0 M V30 42 H 6.665344 -3.510786 1.620830 0 M V30 43 H 2.977045 -2.298994 0.201142 0 M V30 44 H 4.662733 -2.266993 -0.321761 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 1 28 M V30 4 1 1 29 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 4 5 M V30 8 1 5 6 M V30 9 1 5 30 M V30 10 1 5 31 M V30 11 1 6 7 M V30 12 1 6 25 M V30 13 1 7 8 M V30 14 1 7 11 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 11 12 M V30 18 1 11 23 M V30 19 1 12 13 M V30 20 1 12 14 M V30 21 1 14 15 M V30 22 1 14 23 M V30 23 1 15 16 M V30 24 1 15 32 M V30 25 1 16 17 M V30 26 1 16 18 M V30 27 1 18 19 M V30 28 1 19 20 M V30 29 1 19 21 M V30 30 1 19 22 M V30 31 1 20 33 M V30 32 1 20 34 M V30 33 1 20 35 M V30 34 1 21 36 M V30 35 1 21 37 M V30 36 1 21 38 M V30 37 1 22 39 M V30 38 1 22 40 M V30 39 1 22 41 M V30 40 1 23 24 M V30 41 1 23 42 M V30 42 1 24 25 M V30 43 1 25 43 M V30 44 1 25 44 M V30 END BOND M V30 END CTAB M END [\V3000]

3d74aa2ca6bbdfcdde194b4f1967937f810123b3c6c6585c05c1d0a98fecb4bc

[H]C(C(O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C1C(O)N2C(C(O)O[Li])C(C([H])([H])OC(O)C([H])([H])[H])C([H])([H])SC12[H]

[XYZ] 44 Li1 H18 C16 S1 N1 O7 C 1.828 1.316 3.465 C 2.572 0.164 2.843 O 2.766 -0.883 3.442 O 2.933 0.441 1.610 C 3.789 -0.305 0.715 C 4.576 -1.430 1.340 C 5.338 -1.172 2.409 C 5.608 0.312 2.895 O 6.288 0.973 2.127 O 5.077 0.634 3.978 N 5.951 -2.214 3.123 C 5.767 -2.524 4.444 O 5.375 -1.867 5.385 C 6.009 -3.963 4.194 C 5.964 -5.073 4.928 C 6.022 -6.440 4.335 O 5.780 -7.438 4.967 O 6.344 -6.385 3.047 C 6.273 -7.547 2.178 C 4.829 -8.058 2.168 C 6.652 -6.988 0.802 C 7.278 -8.597 2.654 C 6.045 -3.635 2.722 S 4.525 -4.158 1.881 C 4.456 -2.786 0.690 Li 4.157 -0.706 4.669 H 0.783 1.270 3.156 H 2.239 2.267 3.136 H 1.871 1.243 4.554 H 4.466 0.455 0.294 H 3.145 -0.675 -0.095 H 5.830 -5.032 6.004 H 4.155 -7.223 1.961 H 4.559 -8.491 3.131 H 4.705 -8.810 1.392 H 5.916 -6.240 0.506 H 6.676 -7.783 0.060 H 7.630 -6.513 0.855 H 6.992 -8.984 3.630 H 8.268 -8.146 2.735 H 7.320 -9.420 1.946 H 6.950 -3.868 2.153 H 3.495 -2.904 0.185 H 5.247 -2.905 -0.058[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 1.8280 1.3165 3.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5720 0.1638 2.8427 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7661 -0.8828 3.4417 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9330 0.4407 1.6102 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 -0.3053 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 -1.4297 1.3402 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3380 -1.1715 2.4092 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6080 0.3115 2.8953 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2883 0.9731 2.1268 O 0 0 0 0 0 1 0 0 0 0 0 0 5.0771 0.6335 3.9784 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9507 -2.2136 3.1226 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 -2.5240 4.4440 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3749 -1.8669 5.3850 O 0 0 0 0 0 1 0 0 0 0 0 0 6.0085 -3.9630 4.1940 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9643 -5.0732 4.9280 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0220 -6.4401 4.3353 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7798 -7.4381 4.9668 O 0 0 0 0 0 1 0 0 0 0 0 0 6.3442 -6.3847 3.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2733 -7.5466 2.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8289 -8.0577 2.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6522 -6.9878 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2782 -8.5974 2.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0450 -3.6352 2.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -4.1580 1.8807 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4564 -2.7859 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1567 -0.7062 4.6694 Li 0 0 0 0 0 1 0 0 0 0 0 0 0.7828 1.2699 3.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 2.2672 3.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 1.2433 4.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4661 0.4554 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1454 -0.6751 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8295 -5.0320 6.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1551 -7.2229 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5589 -8.4907 3.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7051 -8.8101 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9156 -6.2402 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6765 -7.7830 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6298 -6.5128 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9924 -8.9840 3.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2678 -8.1458 2.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3205 -9.4196 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9498 -3.8680 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 -2.9035 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2475 -2.9047 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 30 1 0 5 31 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 1 0 10 26 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 23 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 20 33 1 0 20 34 1 0 20 35 1 0 21 36 1 0 21 37 1 0 21 38 1 0 22 39 1 0 22 40 1 0 22 41 1 0 23 24 1 0 23 42 1 0 24 25 1 0 25 43 1 0 25 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.828032 1.316467 3.465239 0 M V30 2 C 2.572047 0.163806 2.842731 0 VAL=3 M V30 3 O 2.766099 -0.882822 3.441679 0 VAL=1 M V30 4 O 2.933016 0.440727 1.610171 0 M V30 5 C 3.788965 -0.305260 0.714694 0 M V30 6 C 4.575953 -1.429689 1.340199 0 VAL=3 M V30 7 C 5.338048 -1.171540 2.409182 0 VAL=3 M V30 8 C 5.608030 0.311516 2.895277 0 VAL=3 M V30 9 O 6.288349 0.973070 2.126799 0 VAL=1 M V30 10 O 5.077062 0.633516 3.978394 0 M V30 11 N 5.950654 -2.213580 3.122635 0 M V30 12 C 5.767121 -2.524019 4.443985 0 VAL=3 M V30 13 O 5.374946 -1.866940 5.384985 0 VAL=1 M V30 14 C 6.008537 -3.962994 4.193969 0 VAL=3 M V30 15 C 5.964342 -5.073200 4.928005 0 VAL=3 M V30 16 C 6.022047 -6.440065 4.335341 0 VAL=3 M V30 17 O 5.779818 -7.438115 4.966804 0 VAL=1 M V30 18 O 6.344214 -6.384653 3.047277 0 M V30 19 C 6.273336 -7.546644 2.178297 0 M V30 20 C 4.828940 -8.057745 2.167959 0 M V30 21 C 6.652213 -6.987800 0.802453 0 M V30 22 C 7.278231 -8.597372 2.653845 0 M V30 23 C 6.044986 -3.635181 2.722142 0 M V30 24 S 4.525049 -4.158017 1.880670 0 M V30 25 C 4.456426 -2.785930 0.689798 0 M V30 26 Li 4.156707 -0.706224 4.669436 0 VAL=1 M V30 27 H 0.782848 1.269921 3.155578 0 M V30 28 H 2.239478 2.267222 3.135681 0 M V30 29 H 1.870654 1.243308 4.554334 0 M V30 30 H 4.466092 0.455394 0.293767 0 M V30 31 H 3.145439 -0.675123 -0.094988 0 M V30 32 H 5.829539 -5.032033 6.004208 0 M V30 33 H 4.155138 -7.222900 1.961063 0 M V30 34 H 4.558906 -8.490724 3.131024 0 M V30 35 H 4.705066 -8.810148 1.392089 0 M V30 36 H 5.915594 -6.240199 0.505975 0 M V30 37 H 6.676493 -7.782992 0.060279 0 M V30 38 H 7.629796 -6.512795 0.855121 0 M V30 39 H 6.992356 -8.984025 3.629669 0 M V30 40 H 8.267804 -8.145819 2.734971 0 M V30 41 H 7.320477 -9.419639 1.946344 0 M V30 42 H 6.949780 -3.867977 2.152510 0 M V30 43 H 3.494902 -2.903507 0.184818 0 M V30 44 H 5.247460 -2.904707 -0.058157 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 1 28 M V30 4 1 1 29 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 4 5 M V30 8 1 5 6 M V30 9 1 5 30 M V30 10 1 5 31 M V30 11 1 6 7 M V30 12 1 6 25 M V30 13 1 7 8 M V30 14 1 7 11 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 10 26 M V30 18 1 11 12 M V30 19 1 11 23 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 15 M V30 23 1 14 23 M V30 24 1 15 16 M V30 25 1 15 32 M V30 26 1 16 17 M V30 27 1 16 18 M V30 28 1 18 19 M V30 29 1 19 20 M V30 30 1 19 21 M V30 31 1 19 22 M V30 32 1 20 33 M V30 33 1 20 34 M V30 34 1 20 35 M V30 35 1 21 36 M V30 36 1 21 37 M V30 37 1 21 38 M V30 38 1 22 39 M V30 39 1 22 40 M V30 40 1 22 41 M V30 41 1 23 24 M V30 42 1 23 42 M V30 43 1 24 25 M V30 44 1 25 43 M V30 45 1 25 44 M V30 END BOND M V30 END CTAB M END [\V3000]

4fbaa6c1278b72f206807c02da1af8aed676d18f3f8eee1a60ac637de212216e

[H]C(C(O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C1C(O)N2C(C(O)O[Li])C(C([H])([H])OC(O)C([H])([H])[H])C([H])([H])SC12[H]

[XYZ] 44 Li1 H18 C16 S1 N1 O7 C 5.420 2.666 -0.356 C 4.621 1.478 0.105 O 4.386 0.509 -0.573 O 4.198 1.634 1.359 C 3.428 0.575 1.966 C 4.289 -0.637 2.246 C 4.791 -0.840 3.482 C 3.965 -0.381 4.739 O 3.120 -1.310 4.928 O 4.111 0.678 5.295 N 5.602 -1.950 3.732 C 5.785 -2.674 4.909 O 5.868 -2.357 6.060 C 5.880 -3.946 4.130 C 5.982 -5.247 4.398 C 6.017 -6.266 3.307 O 5.898 -5.984 2.139 O 6.211 -7.470 3.814 C 6.326 -8.666 2.988 C 7.541 -8.535 2.069 C 6.529 -9.793 4.002 C 5.031 -8.867 2.198 C 5.697 -3.144 2.871 S 4.166 -3.330 1.944 C 4.393 -1.686 1.174 Li 2.947 -2.786 4.086 H 5.781 2.496 -1.367 H 6.262 2.832 0.315 H 4.790 3.555 -0.339 H 2.592 0.322 1.299 H 3.039 1.012 2.892 H 6.094 -5.610 5.415 H 8.437 -8.341 2.658 H 7.409 -7.720 1.359 H 7.680 -9.463 1.516 H 7.405 -9.588 4.618 H 6.670 -10.744 3.491 H 5.662 -9.870 4.657 H 4.918 -8.102 1.432 H 4.173 -8.820 2.868 H 5.047 -9.844 1.716 H 6.553 -3.118 2.191 H 3.595 -1.570 0.440 H 5.348 -1.689 0.644[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 5.4195 2.6659 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6209 1.4776 0.1052 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3861 0.5090 -0.5732 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1981 1.6336 1.3591 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 0.5753 1.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2891 -0.6367 2.2461 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7909 -0.8402 3.4816 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9652 -0.3810 4.7394 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1199 -1.3104 4.9276 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 0.6780 5.2945 O 0 0 0 0 0 1 0 0 0 0 0 0 5.6021 -1.9497 3.7320 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7849 -2.6741 4.9088 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8679 -2.3572 6.0598 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8801 -3.9459 4.1302 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9819 -5.2469 4.3984 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0170 -6.2658 3.3069 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8980 -5.9843 2.1388 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2114 -7.4697 3.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3257 -8.6658 2.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5412 -8.5352 2.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -9.7931 4.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0313 -8.8669 2.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6971 -3.1443 2.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1662 -3.3295 1.9440 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 -1.6858 1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9469 -2.7858 4.0858 Li 0 0 0 0 0 1 0 0 0 0 0 0 5.7807 2.4963 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2624 2.8318 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7898 3.5548 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5923 0.3218 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0395 1.0120 2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0936 -5.6101 5.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4372 -8.3406 2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4087 -7.7204 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6796 -9.4628 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4055 -9.5883 4.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6704 -10.7442 3.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6615 -9.8703 4.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9181 -8.1019 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1729 -8.8204 2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0467 -9.8435 1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5526 -3.1178 2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5948 -1.5696 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3476 -1.6888 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 30 1 0 5 31 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 1 0 9 26 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 23 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 20 33 1 0 20 34 1 0 20 35 1 0 21 36 1 0 21 37 1 0 21 38 1 0 22 39 1 0 22 40 1 0 22 41 1 0 23 24 1 0 23 42 1 0 24 25 1 0 25 43 1 0 25 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.419547 2.665911 -0.355913 0 M V30 2 C 4.620894 1.477622 0.105192 0 VAL=3 M V30 3 O 4.386063 0.509024 -0.573228 0 VAL=1 M V30 4 O 4.198067 1.633640 1.359052 0 M V30 5 C 3.428338 0.575311 1.965698 0 M V30 6 C 4.289121 -0.636667 2.246088 0 VAL=3 M V30 7 C 4.790860 -0.840250 3.481643 0 VAL=3 M V30 8 C 3.965157 -0.381013 4.739392 0 VAL=3 M V30 9 O 3.119910 -1.310373 4.927594 0 M V30 10 O 4.111012 0.678043 5.294535 0 VAL=1 M V30 11 N 5.602051 -1.949687 3.731995 0 M V30 12 C 5.784885 -2.674084 4.908845 0 VAL=3 M V30 13 O 5.867948 -2.357161 6.059768 0 VAL=1 M V30 14 C 5.880120 -3.945882 4.130157 0 VAL=3 M V30 15 C 5.981878 -5.246866 4.398403 0 VAL=3 M V30 16 C 6.016992 -6.265815 3.306893 0 VAL=3 M V30 17 O 5.897983 -5.984338 2.138786 0 VAL=1 M V30 18 O 6.211438 -7.469673 3.814033 0 M V30 19 C 6.325679 -8.665808 2.987830 0 M V30 20 C 7.541246 -8.535159 2.069398 0 M V30 21 C 6.529212 -9.793141 4.002339 0 M V30 22 C 5.031332 -8.866883 2.198301 0 M V30 23 C 5.697131 -3.144289 2.871125 0 M V30 24 S 4.166241 -3.329516 1.943986 0 M V30 25 C 4.393189 -1.685843 1.174209 0 M V30 26 Li 2.946874 -2.785794 4.085843 0 VAL=1 M V30 27 H 5.780651 2.496264 -1.367305 0 M V30 28 H 6.262414 2.831789 0.315087 0 M V30 29 H 4.789807 3.554845 -0.338961 0 M V30 30 H 2.592260 0.321776 1.298922 0 M V30 31 H 3.039496 1.011980 2.891836 0 M V30 32 H 6.093595 -5.610101 5.415078 0 M V30 33 H 8.437179 -8.340614 2.658031 0 M V30 34 H 7.408669 -7.720417 1.358995 0 M V30 35 H 7.679594 -9.462803 1.516005 0 M V30 36 H 7.405459 -9.588282 4.617690 0 M V30 37 H 6.670399 -10.744169 3.490707 0 M V30 38 H 5.661505 -9.870330 4.657175 0 M V30 39 H 4.918123 -8.101854 1.431509 0 M V30 40 H 4.172936 -8.820384 2.867942 0 M V30 41 H 5.046734 -9.843520 1.716261 0 M V30 42 H 6.552599 -3.117767 2.190565 0 M V30 43 H 3.594780 -1.569591 0.440124 0 M V30 44 H 5.347587 -1.688808 0.643952 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 1 28 M V30 4 1 1 29 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 4 5 M V30 8 1 5 6 M V30 9 1 5 30 M V30 10 1 5 31 M V30 11 1 6 7 M V30 12 1 6 25 M V30 13 1 7 8 M V30 14 1 7 11 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 9 26 M V30 18 1 11 12 M V30 19 1 11 23 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 15 M V30 23 1 14 23 M V30 24 1 15 16 M V30 25 1 15 32 M V30 26 1 16 17 M V30 27 1 16 18 M V30 28 1 18 19 M V30 29 1 19 20 M V30 30 1 19 21 M V30 31 1 19 22 M V30 32 1 20 33 M V30 33 1 20 34 M V30 34 1 20 35 M V30 35 1 21 36 M V30 36 1 21 37 M V30 37 1 21 38 M V30 38 1 22 39 M V30 39 1 22 40 M V30 40 1 22 41 M V30 41 1 23 24 M V30 42 1 23 42 M V30 43 1 24 25 M V30 44 1 25 43 M V30 45 1 25 44 M V30 END BOND M V30 END CTAB M END [\V3000]

28bd0e0b0e6a9efd40ff600ad1115041519c0af6e66bc80e8db0266ad07464b6

[H]OC([H])(C1C([H])C([H])C(Br)C([H])C1[H])C([H])([H])C([H])([H])C(O)O.[Li]

[XYZ] 25 Li1 H10 C10 Br1 O3 O 4.821 3.550 -0.171 C 4.131 2.566 0.175 O 2.899 2.491 -0.036 C 4.841 1.314 0.704 C 4.607 0.180 -0.304 C 5.173 0.434 -1.715 O 4.452 1.489 -2.360 C 6.665 0.713 -1.671 C 7.548 -0.342 -1.442 C 8.914 -0.116 -1.365 C 9.406 1.172 -1.521 Br 11.285 1.487 -1.420 C 8.542 2.230 -1.754 C 7.178 1.996 -1.827 Li 3.691 3.115 -1.608 H 4.413 1.026 1.667 H 5.908 1.517 0.835 H 3.529 0.008 -0.399 H 5.066 -0.741 0.069 H 5.005 -0.490 -2.300 H 4.589 1.400 -3.310 H 7.169 -1.353 -1.328 H 9.593 -0.941 -1.186 H 8.926 3.236 -1.872 H 6.506 2.830 -2.011[\XYZ]

[V2000] ChemNLP 3D 25 24 0 0 0 0 0 0 0 0999 V2000 4.8215 3.5498 -0.1709 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1306 2.5660 0.1747 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8988 2.4909 -0.0356 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8413 1.3142 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6069 0.1799 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1732 0.4338 -1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 1.4893 -2.3596 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6651 0.7126 -1.6714 C 0 0 0 0 0 3 0 0 0 0 0 0 7.5475 -0.3423 -1.4420 C 0 0 0 0 0 3 0 0 0 0 0 0 8.9136 -0.1161 -1.3646 C 0 0 0 0 0 3 0 0 0 0 0 0 9.4063 1.1716 -1.5206 C 0 0 0 0 0 3 0 0 0 0 0 0 11.2852 1.4869 -1.4205 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.5418 2.2302 -1.7535 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1776 1.9959 -1.8272 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6909 3.1154 -1.6080 Li 0 0 0 0 0 15 0 0 0 0 0 0 4.4128 1.0264 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9077 1.5168 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5286 0.0083 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0664 -0.7406 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0048 -0.4896 -2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 1.3997 -3.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1692 -1.3533 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5928 -0.9410 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9261 3.2358 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5057 2.8299 -2.0112 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 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 6 7 1 0 6 8 1 0 6 20 1 0 7 21 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 23 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 24 1 0 14 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 25 24 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.821490 3.549836 -0.170911 0 VAL=1 M V30 2 C 4.130630 2.566042 0.174678 0 VAL=3 M V30 3 O 2.898808 2.490924 -0.035639 0 VAL=1 M V30 4 C 4.841312 1.314178 0.704475 0 M V30 5 C 4.606863 0.179891 -0.303664 0 M V30 6 C 5.173191 0.433810 -1.714864 0 M V30 7 O 4.452012 1.489293 -2.359632 0 M V30 8 C 6.665097 0.712559 -1.671405 0 VAL=3 M V30 9 C 7.547516 -0.342331 -1.442014 0 VAL=3 M V30 10 C 8.913605 -0.116119 -1.364556 0 VAL=3 M V30 11 C 9.406282 1.171605 -1.520581 0 VAL=3 M V30 12 Br 11.285157 1.486871 -1.420457 0 M V30 13 C 8.541756 2.230177 -1.753533 0 VAL=3 M V30 14 C 7.177638 1.995852 -1.827181 0 VAL=3 M V30 15 Li 3.690943 3.115446 -1.607952 0 VAL=-1 M V30 16 H 4.412799 1.026388 1.666544 0 M V30 17 H 5.907691 1.516801 0.835327 0 M V30 18 H 3.528555 0.008344 -0.399268 0 M V30 19 H 5.066363 -0.740557 0.068662 0 M V30 20 H 5.004777 -0.489561 -2.299915 0 M V30 21 H 4.589050 1.399739 -3.309920 0 M V30 22 H 7.169231 -1.353277 -1.328029 0 M V30 23 H 9.592769 -0.940987 -1.186065 0 M V30 24 H 8.926062 3.235817 -1.872203 0 M V30 25 H 6.505704 2.829861 -2.011197 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 16 M V30 6 1 4 17 M V30 7 1 5 6 M V30 8 1 5 18 M V30 9 1 5 19 M V30 10 1 6 7 M V30 11 1 6 8 M V30 12 1 6 20 M V30 13 1 7 21 M V30 14 1 8 9 M V30 15 1 8 14 M V30 16 1 9 10 M V30 17 1 9 22 M V30 18 1 10 11 M V30 19 1 10 23 M V30 20 1 11 12 M V30 21 1 11 13 M V30 22 1 13 14 M V30 23 1 13 24 M V30 24 1 14 25 M V30 END BOND M V30 END CTAB M END [\V3000]

362ce78ee37fb61463184c2e5be9aebb2f56709951fc75e7a2df3e35b57d016e

[H]OC([H])(C1C([H])C([H])C(Br)C([H])C1[H])C([H])([H])C([H])([H])C(O)O[Li]

[XYZ] 25 Li1 H10 C10 Br1 O3 O 2.625 1.510 -2.694 C 2.888 1.647 -1.510 O 2.862 2.728 -0.835 C 3.383 0.405 -0.713 C 4.912 0.296 -0.832 C 5.650 1.615 -0.566 O 5.425 2.108 0.759 C 7.122 1.483 -0.890 C 7.674 2.282 -1.885 C 8.987 2.109 -2.288 C 9.757 1.118 -1.697 Br 11.554 0.851 -2.263 C 9.234 0.329 -0.683 C 7.915 0.505 -0.289 Li 4.163 3.292 0.074 H 2.933 -0.501 -1.126 H 3.088 0.508 0.337 H 5.187 -0.037 -1.841 H 5.279 -0.457 -0.128 H 5.229 2.408 -1.215 H 5.735 1.488 1.431 H 7.072 3.049 -2.359 H 9.395 2.716 -3.087 H 9.842 -0.440 -0.216 H 7.499 -0.139 0.482[\XYZ]

[V2000] ChemNLP 3D 25 25 0 0 0 0 0 0 0 0999 V2000 2.6255 1.5100 -2.6941 O 0 0 0 0 0 1 0 0 0 0 0 0 2.8877 1.6469 -1.5105 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8617 2.7277 -0.8346 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3834 0.4048 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 0.2958 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 1.6154 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4251 2.1084 0.7594 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1219 1.4828 -0.8905 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6742 2.2818 -1.8852 C 0 0 0 0 0 3 0 0 0 0 0 0 8.9871 2.1088 -2.2884 C 0 0 0 0 0 3 0 0 0 0 0 0 9.7573 1.1184 -1.6974 C 0 0 0 0 0 3 0 0 0 0 0 0 11.5540 0.8506 -2.2630 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.2340 0.3291 -0.6825 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9148 0.5052 -0.2894 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1633 3.2922 0.0736 Li 0 0 0 0 0 1 0 0 0 0 0 0 2.9332 -0.5008 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0883 0.5075 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1869 -0.0371 -1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2794 -0.4568 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2286 2.4079 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7351 1.4878 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0715 3.0486 -2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3953 2.7156 -3.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8422 -0.4395 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4993 -0.1386 0.4821 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 15 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 6 7 1 0 6 8 1 0 6 20 1 0 7 21 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 23 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 24 1 0 14 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 25 25 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.625499 1.510026 -2.694091 0 VAL=1 M V30 2 C 2.887725 1.646884 -1.510454 0 VAL=3 M V30 3 O 2.861692 2.727698 -0.834642 0 M V30 4 C 3.383362 0.404842 -0.712693 0 M V30 5 C 4.912463 0.295832 -0.831881 0 M V30 6 C 5.649854 1.615412 -0.566043 0 M V30 7 O 5.425122 2.108402 0.759424 0 M V30 8 C 7.121923 1.482802 -0.890467 0 VAL=3 M V30 9 C 7.674170 2.281846 -1.885211 0 VAL=3 M V30 10 C 8.987132 2.108814 -2.288428 0 VAL=3 M V30 11 C 9.757308 1.118398 -1.697410 0 VAL=3 M V30 12 Br 11.553961 0.850607 -2.262992 0 M V30 13 C 9.233975 0.329117 -0.682532 0 VAL=3 M V30 14 C 7.914826 0.505156 -0.289413 0 VAL=3 M V30 15 Li 4.163289 3.292198 0.073596 0 VAL=1 M V30 16 H 2.933183 -0.500796 -1.126292 0 M V30 17 H 3.088295 0.507537 0.337107 0 M V30 18 H 5.186926 -0.037091 -1.841400 0 M V30 19 H 5.279367 -0.456789 -0.127879 0 M V30 20 H 5.228568 2.407903 -1.215388 0 M V30 21 H 5.735105 1.487849 1.430626 0 M V30 22 H 7.071532 3.048602 -2.358733 0 M V30 23 H 9.395265 2.715627 -3.086694 0 M V30 24 H 9.842163 -0.439508 -0.215816 0 M V30 25 H 7.499271 -0.138629 0.482104 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 15 M V30 5 1 4 5 M V30 6 1 4 16 M V30 7 1 4 17 M V30 8 1 5 6 M V30 9 1 5 18 M V30 10 1 5 19 M V30 11 1 6 7 M V30 12 1 6 8 M V30 13 1 6 20 M V30 14 1 7 21 M V30 15 1 8 9 M V30 16 1 8 14 M V30 17 1 9 10 M V30 18 1 9 22 M V30 19 1 10 11 M V30 20 1 10 23 M V30 21 1 11 12 M V30 22 1 11 13 M V30 23 1 13 14 M V30 24 1 13 24 M V30 25 1 14 25 M V30 END BOND M V30 END CTAB M END [\V3000]

1394897bcfc8e2c5de1f2fb8c12e2d543aea9578df3d810cc35a1eecf2988006

[H]OC([H])(C1C([H])C([H])C(Br)C([H])C1[H])C([H])([H])C([H])([H])C(O)O[Li]

[XYZ] 25 Li1 H10 C10 Br1 O3 O 1.955 2.714 -0.270 C 3.207 2.769 -0.567 O 3.663 3.323 -1.554 C 4.131 2.096 0.461 C 5.590 2.026 0.004 C 5.853 0.862 -0.972 O 5.102 0.997 -2.156 C 7.346 0.771 -1.257 C 8.225 0.420 -0.234 C 9.591 0.348 -0.465 C 10.087 0.625 -1.730 Br 11.967 0.534 -2.049 C 9.224 0.958 -2.763 C 7.860 1.030 -2.524 Li 0.353 2.805 -0.237 H 3.739 1.098 0.684 H 4.061 2.689 1.380 H 6.237 1.902 0.876 H 5.864 2.968 -0.484 H 5.542 -0.081 -0.487 H 4.769 1.912 -2.247 H 7.845 0.190 0.757 H 10.264 0.077 0.339 H 9.614 1.162 -3.753 H 7.189 1.279 -3.339[\XYZ]

[V2000] ChemNLP 3D 25 25 0 0 0 0 0 0 0 0999 V2000 1.9552 2.7135 -0.2704 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 2.7685 -0.5668 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6627 3.3232 -1.5545 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1307 2.0959 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5897 2.0263 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8525 0.8623 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1018 0.9966 -2.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3460 0.7706 -1.2572 C 0 0 0 0 0 3 0 0 0 0 0 0 8.2251 0.4199 -0.2337 C 0 0 0 0 0 3 0 0 0 0 0 0 9.5906 0.3484 -0.4646 C 0 0 0 0 0 3 0 0 0 0 0 0 10.0866 0.6246 -1.7302 C 0 0 0 0 0 3 0 0 0 0 0 0 11.9671 0.5339 -2.0488 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.2242 0.9584 -2.7633 C 0 0 0 0 0 3 0 0 0 0 0 0 7.8595 1.0304 -2.5237 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3535 2.8053 -0.2372 Li 0 0 0 0 0 1 0 0 0 0 0 0 3.7389 1.0982 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0608 2.6886 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2367 1.9019 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 2.9677 -0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -0.0814 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 1.9117 -2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8454 0.1900 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2644 0.0768 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6139 1.1623 -3.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1885 1.2785 -3.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 15 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 16 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 6 7 1 0 6 8 1 0 6 20 1 0 7 21 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 23 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 24 1 0 14 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 25 25 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.955178 2.713515 -0.270402 0 M V30 2 C 3.207075 2.768507 -0.566785 0 VAL=3 M V30 3 O 3.662700 3.323246 -1.554494 0 VAL=1 M V30 4 C 4.130674 2.095934 0.461377 0 M V30 5 C 5.589720 2.026300 0.003581 0 M V30 6 C 5.852527 0.862346 -0.971756 0 M V30 7 O 5.101809 0.996620 -2.156016 0 M V30 8 C 7.345985 0.770639 -1.257210 0 VAL=3 M V30 9 C 8.225083 0.419908 -0.233747 0 VAL=3 M V30 10 C 9.590588 0.348375 -0.464599 0 VAL=3 M V30 11 C 10.086627 0.624646 -1.730207 0 VAL=3 M V30 12 Br 11.967101 0.533891 -2.048831 0 M V30 13 C 9.224233 0.958351 -2.763278 0 VAL=3 M V30 14 C 7.859503 1.030441 -2.523719 0 VAL=3 M V30 15 Li 0.353498 2.805313 -0.237150 0 VAL=1 M V30 16 H 3.738915 1.098210 0.684405 0 M V30 17 H 4.060754 2.688584 1.379928 0 M V30 18 H 6.236730 1.901852 0.876283 0 M V30 19 H 5.863956 2.967673 -0.483629 0 M V30 20 H 5.541679 -0.081372 -0.487394 0 M V30 21 H 4.768988 1.911746 -2.247191 0 M V30 22 H 7.845369 0.190026 0.756772 0 M V30 23 H 10.264430 0.076846 0.338962 0 M V30 24 H 9.613894 1.162261 -3.753243 0 M V30 25 H 7.188500 1.278519 -3.338515 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 15 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 4 5 M V30 6 1 4 16 M V30 7 1 4 17 M V30 8 1 5 6 M V30 9 1 5 18 M V30 10 1 5 19 M V30 11 1 6 7 M V30 12 1 6 8 M V30 13 1 6 20 M V30 14 1 7 21 M V30 15 1 8 9 M V30 16 1 8 14 M V30 17 1 9 10 M V30 18 1 9 22 M V30 19 1 10 11 M V30 20 1 10 23 M V30 21 1 11 12 M V30 22 1 11 13 M V30 23 1 13 14 M V30 24 1 13 24 M V30 25 1 14 25 M V30 END BOND M V30 END CTAB M END [\V3000]

b5956c31d086fb9abe42ff10425a45b46af0a26189c89f08ddf6c1f79875679c

[H]C1NC([H])C(C([H])([H])C2([H])C([H])([H])C3C([H])C([H])C(C(O)O)C([H])C3C([H])([H])C2([H])[H])S1.[Li]

[XYZ] 34 Li1 H14 C15 S1 N1 O2 O 1.538 -0.569 0.465 C 2.370 0.086 -0.219 O 2.669 -0.246 -1.398 C 3.031 1.290 0.386 C 4.001 1.994 -0.326 C 4.609 3.094 0.251 C 4.271 3.510 1.540 C 3.305 2.803 2.259 C 2.688 1.704 1.670 C 2.898 3.211 3.654 C 3.932 4.122 4.315 C 4.294 5.269 3.366 C 5.165 6.336 4.068 C 6.391 5.771 4.713 C 6.574 5.450 6.021 N 7.802 4.925 6.317 C 8.547 4.835 5.265 S 7.818 5.396 3.814 C 4.989 4.702 2.125 Li 1.501 -1.539 -1.030 H 4.272 1.671 -1.326 H 5.365 3.641 -0.303 H 1.925 1.154 2.214 H 2.746 2.318 4.270 H 1.934 3.731 3.601 H 4.831 3.548 4.562 H 3.523 4.519 5.249 H 3.368 5.767 3.049 H 4.558 6.831 4.834 H 5.448 7.094 3.331 H 5.853 5.580 6.815 H 9.550 4.440 5.280 H 6.009 4.388 2.388 H 5.086 5.483 1.363[\XYZ]

[V2000] ChemNLP 3D 34 35 0 0 0 0 0 0 0 0999 V2000 1.5383 -0.5693 0.4651 O 0 0 0 0 0 1 0 0 0 0 0 0 2.3704 0.0864 -0.2191 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6689 -0.2464 -1.3983 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0309 1.2897 0.3865 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0010 1.9939 -0.3256 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6091 3.0944 0.2506 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2706 3.5103 1.5397 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3052 2.8026 2.2588 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6883 1.7035 1.6699 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8980 3.2111 3.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 4.1220 4.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 5.2687 3.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1653 6.3363 4.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3909 5.7711 4.7134 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5741 5.4504 6.0214 C 0 0 0 0 0 3 0 0 0 0 0 0 7.8021 4.9247 6.3169 N 0 0 0 0 0 2 0 0 0 0 0 0 8.5471 4.8351 5.2647 C 0 0 0 0 0 3 0 0 0 0 0 0 7.8181 5.3956 3.8135 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9893 4.7015 2.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 -1.5391 -1.0301 Li 0 0 0 0 0 15 0 0 0 0 0 0 4.2717 1.6712 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3654 3.6408 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9254 1.1543 2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7461 2.3182 4.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9337 3.7312 3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8313 3.5479 4.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 4.5191 5.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 5.7674 3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5585 6.8309 4.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4485 7.0943 3.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8531 5.5798 6.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5501 4.4395 5.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0085 4.3878 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0861 5.4833 1.3633 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 9 1 0 5 6 1 0 5 21 1 0 6 7 1 0 6 22 1 0 7 8 1 0 7 19 1 0 8 9 1 0 8 10 1 0 9 23 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 1 0 11 26 1 0 11 27 1 0 12 13 1 0 12 19 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 31 1 0 16 17 1 0 17 18 1 0 17 32 1 0 19 33 1 0 19 34 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 34 35 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.538302 -0.569286 0.465090 0 VAL=1 M V30 2 C 2.370413 0.086404 -0.219074 0 VAL=3 M V30 3 O 2.668917 -0.246392 -1.398310 0 VAL=1 M V30 4 C 3.030907 1.289740 0.386471 0 VAL=3 M V30 5 C 4.000998 1.993945 -0.325572 0 VAL=3 M V30 6 C 4.609073 3.094373 0.250646 0 VAL=3 M V30 7 C 4.270600 3.510349 1.539734 0 VAL=3 M V30 8 C 3.305240 2.802591 2.258819 0 VAL=3 M V30 9 C 2.688303 1.703517 1.669868 0 VAL=3 M V30 10 C 2.897994 3.211116 3.654104 0 M V30 11 C 3.931790 4.122046 4.315060 0 M V30 12 C 4.294161 5.268663 3.366376 0 M V30 13 C 5.165323 6.336313 4.067730 0 M V30 14 C 6.390924 5.771128 4.713367 0 VAL=3 M V30 15 C 6.574127 5.450354 6.021434 0 VAL=3 M V30 16 N 7.802141 4.924749 6.316891 0 VAL=2 M V30 17 C 8.547111 4.835086 5.264660 0 VAL=3 M V30 18 S 7.818116 5.395638 3.813522 0 M V30 19 C 4.989319 4.701520 2.124764 0 M V30 20 Li 1.501001 -1.539056 -1.030056 0 VAL=-1 M V30 21 H 4.271677 1.671219 -1.325993 0 M V30 22 H 5.365384 3.640818 -0.302881 0 M V30 23 H 1.925414 1.154326 2.213714 0 M V30 24 H 2.746131 2.318173 4.269554 0 M V30 25 H 1.933690 3.731207 3.600694 0 M V30 26 H 4.831260 3.547943 4.561806 0 M V30 27 H 3.523353 4.519086 5.249027 0 M V30 28 H 3.367738 5.767365 3.049372 0 M V30 29 H 4.558459 6.830908 4.834130 0 M V30 30 H 5.448495 7.094251 3.330953 0 M V30 31 H 5.853082 5.579821 6.815293 0 M V30 32 H 9.550053 4.439529 5.279584 0 M V30 33 H 6.008508 4.387781 2.387746 0 M V30 34 H 5.086095 5.483276 1.363276 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 9 M V30 6 1 5 6 M V30 7 1 5 21 M V30 8 1 6 7 M V30 9 1 6 22 M V30 10 1 7 8 M V30 11 1 7 19 M V30 12 1 8 9 M V30 13 1 8 10 M V30 14 1 9 23 M V30 15 1 10 11 M V30 16 1 10 24 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 19 M V30 23 1 12 28 M V30 24 1 13 14 M V30 25 1 13 29 M V30 26 1 13 30 M V30 27 1 14 15 M V30 28 1 14 18 M V30 29 1 15 16 M V30 30 1 15 31 M V30 31 1 16 17 M V30 32 1 17 18 M V30 33 1 17 32 M V30 34 1 19 33 M V30 35 1 19 34 M V30 END BOND M V30 END CTAB M END [\V3000]

f02772346257a1b93abe2bd87b5755843d2a0814ccebbde2226941369de0fc07

[H]C1NC([H])C(C([H])([H])C2([H])C([H])([H])C3C([H])C([H])C(C(O)O)C([H])C3C([H])([H])C2([H])[H])S1.[Li]

[XYZ] 34 Li1 H14 C15 S1 N1 O2 O 2.105 0.198 -1.351 C 2.268 -0.051 -0.126 O 1.953 -1.165 0.374 C 2.849 1.003 0.770 C 2.969 0.762 2.138 C 3.490 1.742 2.963 C 3.905 2.969 2.444 C 3.798 3.210 1.073 C 3.269 2.222 0.248 C 4.270 4.507 0.459 C 4.436 5.619 1.496 C 5.243 5.102 2.692 C 5.584 6.261 3.653 C 6.513 5.835 4.745 C 7.868 5.925 4.767 N 8.455 5.423 5.896 C 7.580 4.954 6.722 S 5.949 5.085 6.196 C 4.429 4.014 3.397 Li 1.462 -1.473 -1.302 H 2.645 -0.192 2.543 H 3.581 1.559 4.029 H 3.181 2.397 -0.821 H 3.568 4.827 -0.316 H 5.232 4.326 -0.035 H 3.454 5.960 1.838 H 4.943 6.472 1.034 H 6.185 4.666 2.329 H 4.660 6.663 4.079 H 6.063 7.061 3.078 H 8.494 6.353 3.997 H 7.837 4.514 7.672 H 3.574 4.477 3.907 H 5.036 3.531 4.170[\XYZ]

[V2000] ChemNLP 3D 34 35 0 0 0 0 0 0 0 0999 V2000 2.1047 0.1976 -1.3506 O 0 0 0 0 0 1 0 0 0 0 0 0 2.2683 -0.0510 -0.1259 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9527 -1.1655 0.3743 O 0 0 0 0 0 1 0 0 0 0 0 0 2.8491 1.0030 0.7702 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9686 0.7621 2.1385 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4905 1.7417 2.9632 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9047 2.9692 2.4441 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7977 3.2104 1.0729 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2692 2.2224 0.2478 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2704 4.5068 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4365 5.6191 1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2432 5.1022 2.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5842 6.2613 3.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5127 5.8347 4.7449 C 0 0 0 0 0 3 0 0 0 0 0 0 7.8682 5.9254 4.7673 C 0 0 0 0 0 3 0 0 0 0 0 0 8.4555 5.4235 5.8960 N 0 0 0 0 0 2 0 0 0 0 0 0 7.5795 4.9538 6.7216 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9485 5.0853 6.1964 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4290 4.0145 3.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4616 -1.4735 -1.3024 Li 0 0 0 0 0 15 0 0 0 0 0 0 2.6452 -0.1922 2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 1.5594 4.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1810 2.3972 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5678 4.8275 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2325 4.3264 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 5.9604 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9428 6.4717 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1846 4.6660 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6596 6.6627 4.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0626 7.0608 3.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4935 6.3531 3.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8367 4.5143 7.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5739 4.4768 3.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0362 3.5308 4.1698 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 9 1 0 5 6 1 0 5 21 1 0 6 7 1 0 6 22 1 0 7 8 1 0 7 19 1 0 8 9 1 0 8 10 1 0 9 23 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 1 0 11 26 1 0 11 27 1 0 12 13 1 0 12 19 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 31 1 0 16 17 1 0 17 18 1 0 17 32 1 0 19 33 1 0 19 34 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 34 35 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.104664 0.197578 -1.350568 0 VAL=1 M V30 2 C 2.268267 -0.050987 -0.125890 0 VAL=3 M V30 3 O 1.952739 -1.165485 0.374323 0 VAL=1 M V30 4 C 2.849109 1.002979 0.770241 0 VAL=3 M V30 5 C 2.968568 0.762098 2.138493 0 VAL=3 M V30 6 C 3.490495 1.741708 2.963216 0 VAL=3 M V30 7 C 3.904662 2.969222 2.444150 0 VAL=3 M V30 8 C 3.797744 3.210366 1.072943 0 VAL=3 M V30 9 C 3.269198 2.222359 0.247786 0 VAL=3 M V30 10 C 4.270401 4.506811 0.459474 0 M V30 11 C 4.436468 5.619074 1.495754 0 M V30 12 C 5.243208 5.102164 2.691531 0 M V30 13 C 5.584192 6.261307 3.652907 0 M V30 14 C 6.512728 5.834735 4.744855 0 VAL=3 M V30 15 C 7.868192 5.925414 4.767290 0 VAL=3 M V30 16 N 8.455452 5.423451 5.895968 0 VAL=2 M V30 17 C 7.579514 4.953761 6.721616 0 VAL=3 M V30 18 S 5.948533 5.085273 6.196406 0 M V30 19 C 4.429012 4.014460 3.397415 0 M V30 20 Li 1.461614 -1.473491 -1.302386 0 VAL=-1 M V30 21 H 2.645180 -0.192173 2.543303 0 M V30 22 H 3.581432 1.559384 4.029040 0 M V30 23 H 3.180994 2.397218 -0.820916 0 M V30 24 H 3.567812 4.827499 -0.316336 0 M V30 25 H 5.232480 4.326354 -0.035296 0 M V30 26 H 3.453837 5.960392 1.838434 0 M V30 27 H 4.942801 6.471720 1.034087 0 M V30 28 H 6.184583 4.665977 2.328939 0 M V30 29 H 4.659577 6.662667 4.079336 0 M V30 30 H 6.062580 7.060755 3.077731 0 M V30 31 H 8.493536 6.353051 3.996757 0 M V30 32 H 7.836721 4.514342 7.671596 0 M V30 33 H 3.573889 4.476783 3.907107 0 M V30 34 H 5.036234 3.530828 4.169828 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 9 M V30 6 1 5 6 M V30 7 1 5 21 M V30 8 1 6 7 M V30 9 1 6 22 M V30 10 1 7 8 M V30 11 1 7 19 M V30 12 1 8 9 M V30 13 1 8 10 M V30 14 1 9 23 M V30 15 1 10 11 M V30 16 1 10 24 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 19 M V30 23 1 12 28 M V30 24 1 13 14 M V30 25 1 13 29 M V30 26 1 13 30 M V30 27 1 14 15 M V30 28 1 14 18 M V30 29 1 15 16 M V30 30 1 15 31 M V30 31 1 16 17 M V30 32 1 17 18 M V30 33 1 17 32 M V30 34 1 19 33 M V30 35 1 19 34 M V30 END BOND M V30 END CTAB M END [\V3000]

802ca8d7e8fcb2e87ba4df1d333151b2ed15ceb6b5693a5fab9eccbb9ed8a233

[H]C1NC([H])C(C([H])([H])C2([H])C([H])([H])C3C([H])C([H])C(C(O)O)C([H])C3C([H])([H])C2([H])[H])S1.[Li]

[XYZ] 34 Li1 H14 C15 S1 N1 O2 O 2.012 0.255 -1.323 C 2.322 -0.051 -0.140 O 2.152 -1.217 0.311 C 2.904 0.997 0.761 C 3.177 0.699 2.096 C 3.703 1.677 2.921 C 3.969 2.958 2.435 C 3.707 3.257 1.096 C 3.174 2.271 0.272 C 4.022 4.611 0.505 C 4.273 5.681 1.568 C 5.217 5.141 2.645 C 5.624 6.265 3.615 C 6.508 5.781 4.724 C 7.599 4.972 4.659 N 8.197 4.724 5.864 C 7.591 5.330 6.832 S 6.223 6.254 6.360 C 4.516 3.996 3.384 Li 1.505 -1.458 -1.329 H 2.970 -0.297 2.474 H 3.914 1.448 3.960 H 2.963 2.489 -0.771 H 3.202 4.928 -0.149 H 4.914 4.513 -0.127 H 3.326 5.980 2.030 H 4.706 6.567 1.093 H 6.122 4.749 2.160 H 4.726 6.723 4.040 H 6.148 7.044 3.048 H 8.018 4.531 3.767 H 7.907 5.266 7.860 H 3.686 4.398 3.979 H 5.213 3.522 4.084[\XYZ]

[V2000] ChemNLP 3D 34 35 0 0 0 0 0 0 0 0999 V2000 2.0120 0.2549 -1.3231 O 0 0 0 0 0 1 0 0 0 0 0 0 2.3223 -0.0515 -0.1403 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1515 -1.2168 0.3109 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9042 0.9967 0.7613 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1775 0.6990 2.0956 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7026 1.6768 2.9209 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9694 2.9579 2.4352 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7069 3.2572 1.0964 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1740 2.2708 0.2723 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0216 4.6111 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2729 5.6814 1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 5.1405 2.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6241 6.2648 3.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5080 5.7815 4.7244 C 0 0 0 0 0 3 0 0 0 0 0 0 7.5987 4.9721 4.6593 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1968 4.7239 5.8640 N 0 0 0 0 0 2 0 0 0 0 0 0 7.5907 5.3301 6.8317 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2227 6.2542 6.3602 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5165 3.9958 3.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5053 -1.4576 -1.3293 Li 0 0 0 0 0 15 0 0 0 0 0 0 2.9705 -0.2972 2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 1.4482 3.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 2.4888 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 4.9283 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9137 4.5130 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3264 5.9801 2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 6.5669 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1225 4.7491 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7258 6.7233 4.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1476 7.0439 3.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0181 4.5311 3.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9073 5.2662 7.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 4.3979 3.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2133 3.5225 4.0839 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 9 1 0 5 6 1 0 5 21 1 0 6 7 1 0 6 22 1 0 7 8 1 0 7 19 1 0 8 9 1 0 8 10 1 0 9 23 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 1 0 11 26 1 0 11 27 1 0 12 13 1 0 12 19 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 31 1 0 16 17 1 0 17 18 1 0 17 32 1 0 19 33 1 0 19 34 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 34 35 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.011957 0.254906 -1.323144 0 VAL=1 M V30 2 C 2.322266 -0.051473 -0.140306 0 VAL=3 M V30 3 O 2.151529 -1.216826 0.310945 0 VAL=1 M V30 4 C 2.904247 0.996657 0.761313 0 VAL=3 M V30 5 C 3.177497 0.698979 2.095620 0 VAL=3 M V30 6 C 3.702585 1.676838 2.920918 0 VAL=3 M V30 7 C 3.969432 2.957930 2.435177 0 VAL=3 M V30 8 C 3.706892 3.257167 1.096424 0 VAL=3 M V30 9 C 3.173982 2.270820 0.272307 0 VAL=3 M V30 10 C 4.021581 4.611078 0.504578 0 M V30 11 C 4.272938 5.681381 1.567511 0 M V30 12 C 5.217213 5.140513 2.645212 0 M V30 13 C 5.624053 6.264802 3.614743 0 M V30 14 C 6.507971 5.781490 4.724356 0 VAL=3 M V30 15 C 7.598741 4.972135 4.659260 0 VAL=3 M V30 16 N 8.196775 4.723905 5.864028 0 VAL=2 M V30 17 C 7.590676 5.330096 6.831725 0 VAL=3 M V30 18 S 6.222717 6.254210 6.360179 0 M V30 19 C 4.516453 3.995782 3.383939 0 M V30 20 Li 1.505256 -1.457592 -1.329261 0 VAL=-1 M V30 21 H 2.970453 -0.297211 2.474081 0 M V30 22 H 3.914164 1.448235 3.960365 0 M V30 23 H 2.963477 2.488771 -0.770700 0 M V30 24 H 3.202385 4.928336 -0.149316 0 M V30 25 H 4.913692 4.513001 -0.126633 0 M V30 26 H 3.326414 5.980122 2.029645 0 M V30 27 H 4.705860 6.566942 1.093307 0 M V30 28 H 6.122450 4.749052 2.160193 0 M V30 29 H 4.725805 6.723283 4.040300 0 M V30 30 H 6.147567 7.043914 3.048248 0 M V30 31 H 8.018120 4.531096 3.766699 0 M V30 32 H 7.907260 5.266157 7.860468 0 M V30 33 H 3.686135 4.397878 3.979285 0 M V30 34 H 5.213329 3.522454 4.083857 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 9 M V30 6 1 5 6 M V30 7 1 5 21 M V30 8 1 6 7 M V30 9 1 6 22 M V30 10 1 7 8 M V30 11 1 7 19 M V30 12 1 8 9 M V30 13 1 8 10 M V30 14 1 9 23 M V30 15 1 10 11 M V30 16 1 10 24 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 19 M V30 23 1 12 28 M V30 24 1 13 14 M V30 25 1 13 29 M V30 26 1 13 30 M V30 27 1 14 15 M V30 28 1 14 18 M V30 29 1 15 16 M V30 30 1 15 31 M V30 31 1 16 17 M V30 32 1 17 18 M V30 33 1 17 32 M V30 34 1 19 33 M V30 35 1 19 34 M V30 END BOND M V30 END CTAB M END [\V3000]

c75bda4f72afb3051265128447ee42937eca5642595b685825c557099c30d9fa

[H]C1NC([H])C(C([H])([H])C2([H])C([H])([H])C3C([H])C([H])C(C45O[K]4O5)C([H])C3C([H])([H])C2([H])[H])S1

[XYZ] 34 K1 H14 C15 S1 N1 O2 O 1.642 0.047 1.081 C 2.406 -0.036 0.089 O 2.547 -1.059 -0.624 C 3.160 1.227 -0.329 C 4.173 1.171 -1.286 C 4.834 2.329 -1.660 C 4.495 3.561 -1.101 C 3.479 3.627 -0.147 C 2.823 2.457 0.228 C 3.048 4.938 0.468 C 4.072 6.053 0.254 C 4.502 6.085 -1.215 C 5.391 7.307 -1.529 C 4.613 8.582 -1.481 C 3.910 9.166 -2.487 N 3.265 10.320 -2.138 C 3.457 10.617 -0.895 S 4.447 9.509 -0.033 C 5.254 4.791 -1.541 K 0.158 -0.947 -0.432 H 4.440 0.218 -1.734 H 5.623 2.282 -2.404 H 2.029 2.502 0.973 H 2.869 4.801 1.540 H 2.093 5.235 0.018 H 4.946 5.890 0.893 H 3.626 7.011 0.537 H 3.604 6.143 -1.847 H 5.812 7.186 -2.533 H 6.225 7.343 -0.821 H 3.831 8.805 -3.503 H 3.036 11.491 -0.425 H 6.231 4.800 -1.042 H 5.445 4.734 -2.618[\XYZ]

[V2000] ChemNLP 3D 34 38 0 0 0 0 0 0 0 0999 V2000 1.6423 0.0472 1.0807 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4064 -0.0362 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 -1.0591 -0.6236 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 1.2266 -0.3293 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1733 1.1709 -1.2855 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8337 2.3285 -1.6604 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4955 3.5612 -1.1015 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4785 3.6269 -0.1474 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8232 2.4573 0.2278 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0479 4.9377 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0715 6.0527 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5017 6.0847 -1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3914 7.3066 -1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 8.5824 -1.4809 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9103 9.1657 -2.4874 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2648 10.3198 -2.1383 N 0 0 0 0 0 2 0 0 0 0 0 0 3.4565 10.6168 -0.8953 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4475 9.5094 -0.0325 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2538 4.7907 -1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1577 -0.9470 -0.4321 K 0 0 0 0 0 3 0 0 0 0 0 0 4.4401 0.2181 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6232 2.2819 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 2.5021 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8688 4.8013 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 5.2345 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9460 5.8897 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6256 7.0115 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 6.1430 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8118 7.1864 -2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2254 7.3428 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8313 8.8049 -3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0364 11.4910 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2312 4.8003 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 4.7344 -2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 2 3 1 0 2 4 1 0 2 20 1 0 3 20 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 21 1 0 6 7 1 0 6 22 1 0 7 8 1 0 7 19 1 0 8 9 1 0 8 10 1 0 9 23 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 1 0 11 26 1 0 11 27 1 0 12 13 1 0 12 19 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 31 1 0 16 17 1 0 17 18 1 0 17 32 1 0 19 33 1 0 19 34 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 34 38 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.642345 0.047179 1.080689 0 M V30 2 C 2.406381 -0.036227 0.088862 0 M V30 3 O 2.547098 -1.059074 -0.623589 0 M V30 4 C 3.159536 1.226593 -0.329272 0 VAL=3 M V30 5 C 4.173329 1.170868 -1.285516 0 VAL=3 M V30 6 C 4.833684 2.328530 -1.660373 0 VAL=3 M V30 7 C 4.495464 3.561212 -1.101460 0 VAL=3 M V30 8 C 3.478516 3.626938 -0.147443 0 VAL=3 M V30 9 C 2.823188 2.457312 0.227759 0 VAL=3 M V30 10 C 3.047938 4.937657 0.468167 0 M V30 11 C 4.071532 6.052733 0.253829 0 M V30 12 C 4.501695 6.084671 -1.215112 0 M V30 13 C 5.391393 7.306614 -1.528827 0 M V30 14 C 4.612702 8.582372 -1.480870 0 VAL=3 M V30 15 C 3.910350 9.165665 -2.487373 0 VAL=3 M V30 16 N 3.264810 10.319771 -2.138309 0 VAL=2 M V30 17 C 3.456506 10.616754 -0.895319 0 VAL=3 M V30 18 S 4.447480 9.509385 -0.032513 0 M V30 19 C 5.253827 4.790733 -1.540921 0 M V30 20 K 0.157749 -0.946991 -0.432086 0 VAL=3 M V30 21 H 4.440121 0.218130 -1.734002 0 M V30 22 H 5.623223 2.281870 -2.403501 0 M V30 23 H 2.028585 2.502076 0.972692 0 M V30 24 H 2.868819 4.801275 1.539743 0 M V30 25 H 2.093026 5.234542 0.018080 0 M V30 26 H 4.946010 5.889712 0.893007 0 M V30 27 H 3.625642 7.011468 0.537374 0 M V30 28 H 3.603892 6.142994 -1.846889 0 M V30 29 H 5.811842 7.186415 -2.533141 0 M V30 30 H 6.225372 7.342781 -0.821276 0 M V30 31 H 3.831292 8.804886 -3.502733 0 M V30 32 H 3.036438 11.490976 -0.424764 0 M V30 33 H 6.231226 4.800284 -1.041771 0 M V30 34 H 5.445111 4.734406 -2.617505 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 2 20 M V30 6 1 3 20 M V30 7 1 4 5 M V30 8 1 4 9 M V30 9 1 5 6 M V30 10 1 5 21 M V30 11 1 6 7 M V30 12 1 6 22 M V30 13 1 7 8 M V30 14 1 7 19 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 9 23 M V30 18 1 10 11 M V30 19 1 10 24 M V30 20 1 10 25 M V30 21 1 11 12 M V30 22 1 11 26 M V30 23 1 11 27 M V30 24 1 12 13 M V30 25 1 12 19 M V30 26 1 12 28 M V30 27 1 13 14 M V30 28 1 13 29 M V30 29 1 13 30 M V30 30 1 14 15 M V30 31 1 14 18 M V30 32 1 15 16 M V30 33 1 15 31 M V30 34 1 16 17 M V30 35 1 17 18 M V30 36 1 17 32 M V30 37 1 19 33 M V30 38 1 19 34 M V30 END BOND M V30 END CTAB M END [\V3000]

9f4e17d8e5f59ed3febf0441b647619a6cdb8c1ceca6117ec269d44f830af4f0

[H]C1NC([H])C(C([H])([H])C2([H])C([H])([H])C3C([H])C([H])C(C45O[K]4O5)C([H])C3C([H])([H])C2([H])[H])S1

[XYZ] 34 K1 H14 C15 S1 N1 O2 O 3.171 -0.491 -1.715 C 2.393 0.076 -0.911 O 1.469 -0.492 -0.282 C 2.651 1.550 -0.605 C 1.655 2.353 -0.051 C 1.918 3.683 0.231 C 3.174 4.237 -0.024 C 4.173 3.440 -0.583 C 3.901 2.103 -0.862 C 5.542 3.993 -0.896 C 5.509 5.512 -1.062 C 4.854 6.140 0.173 C 5.002 7.671 0.222 C 4.385 8.468 -0.892 C 3.667 8.122 -1.992 N 3.269 9.171 -2.775 C 3.665 10.303 -2.297 S 4.566 10.191 -0.841 C 3.391 5.697 0.303 K 3.318 -1.985 0.078 H 0.673 1.931 0.141 H 1.138 4.307 0.655 H 4.681 1.473 -1.296 H 5.927 3.531 -1.811 H 6.231 3.726 -0.085 H 4.954 5.764 -1.970 H 6.527 5.893 -1.177 H 5.395 5.762 1.054 H 6.073 7.906 0.258 H 4.577 8.024 1.169 H 3.386 7.128 -2.305 H 3.456 11.252 -2.766 H 2.753 6.296 -0.356 H 3.049 5.889 1.327[\XYZ]

[V2000] ChemNLP 3D 34 38 0 0 0 0 0 0 0 0999 V2000 3.1715 -0.4908 -1.7147 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 0.0759 -0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4693 -0.4924 -0.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6507 1.5500 -0.6046 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6546 2.3532 -0.0511 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9181 3.6826 0.2311 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1737 4.2375 -0.0240 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1732 3.4396 -0.5835 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9013 2.1030 -0.8622 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5423 3.9935 -0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5087 5.5124 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8538 6.1404 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 7.6708 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3849 8.4682 -0.8921 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6672 8.1216 -1.9916 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2687 9.1715 -2.7751 N 0 0 0 0 0 2 0 0 0 0 0 0 3.6655 10.3034 -2.2973 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5665 10.1907 -0.8408 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3912 5.6969 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3185 -1.9851 0.0777 K 0 0 0 0 0 3 0 0 0 0 0 0 0.6726 1.9309 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 4.3072 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 1.4733 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9267 3.5308 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2305 3.7264 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9539 5.7641 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5272 5.8931 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3946 5.7623 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 7.9060 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5766 8.0243 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3857 7.1277 -2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 11.2516 -2.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 6.2962 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 5.8892 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 2 3 1 0 2 4 1 0 2 20 1 0 3 20 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 21 1 0 6 7 1 0 6 22 1 0 7 8 1 0 7 19 1 0 8 9 1 0 8 10 1 0 9 23 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 1 0 11 26 1 0 11 27 1 0 12 13 1 0 12 19 1 0 12 28 1 0 13 14 1 0 13 29 1 0 13 30 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 31 1 0 16 17 1 0 17 18 1 0 17 32 1 0 19 33 1 0 19 34 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 34 38 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.171495 -0.490782 -1.714662 0 M V30 2 C 2.393425 0.075901 -0.910554 0 M V30 3 O 1.469264 -0.492391 -0.281619 0 M V30 4 C 2.650716 1.549967 -0.604613 0 VAL=3 M V30 5 C 1.654605 2.353206 -0.051106 0 VAL=3 M V30 6 C 1.918108 3.682650 0.231077 0 VAL=3 M V30 7 C 3.173663 4.237479 -0.023975 0 VAL=3 M V30 8 C 4.173244 3.439553 -0.583474 0 VAL=3 M V30 9 C 3.901272 2.102977 -0.862238 0 VAL=3 M V30 10 C 5.542291 3.993470 -0.895890 0 M V30 11 C 5.508687 5.512401 -1.061500 0 M V30 12 C 4.853837 6.140407 0.172970 0 M V30 13 C 5.002380 7.670812 0.222007 0 M V30 14 C 4.384924 8.468221 -0.892057 0 VAL=3 M V30 15 C 3.667239 8.121555 -1.991609 0 VAL=3 M V30 16 N 3.268737 9.171457 -2.775139 0 VAL=2 M V30 17 C 3.665465 10.303445 -2.297341 0 VAL=3 M V30 18 S 4.566487 10.190656 -0.840751 0 M V30 19 C 3.391184 5.696859 0.303076 0 M V30 20 K 3.318496 -1.985147 0.077719 0 VAL=3 M V30 21 H 0.672556 1.930921 0.141331 0 M V30 22 H 1.138415 4.307207 0.655192 0 M V30 23 H 4.680967 1.473259 -1.295720 0 M V30 24 H 5.926746 3.530785 -1.810631 0 M V30 25 H 6.230549 3.726407 -0.084714 0 M V30 26 H 4.953906 5.764084 -1.969802 0 M V30 27 H 6.527202 5.893077 -1.177498 0 M V30 28 H 5.394585 5.762336 1.053558 0 M V30 29 H 6.073070 7.906010 0.258070 0 M V30 30 H 4.576629 8.024349 1.169046 0 M V30 31 H 3.385686 7.127686 -2.305077 0 M V30 32 H 3.456240 11.251588 -2.765726 0 M V30 33 H 2.752680 6.296247 -0.356160 0 M V30 34 H 3.049038 5.889191 1.326727 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 2 20 M V30 6 1 3 20 M V30 7 1 4 5 M V30 8 1 4 9 M V30 9 1 5 6 M V30 10 1 5 21 M V30 11 1 6 7 M V30 12 1 6 22 M V30 13 1 7 8 M V30 14 1 7 19 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 9 23 M V30 18 1 10 11 M V30 19 1 10 24 M V30 20 1 10 25 M V30 21 1 11 12 M V30 22 1 11 26 M V30 23 1 11 27 M V30 24 1 12 13 M V30 25 1 12 19 M V30 26 1 12 28 M V30 27 1 13 14 M V30 28 1 13 29 M V30 29 1 13 30 M V30 30 1 14 15 M V30 31 1 14 18 M V30 32 1 15 16 M V30 33 1 15 31 M V30 34 1 16 17 M V30 35 1 17 18 M V30 36 1 17 32 M V30 37 1 19 33 M V30 38 1 19 34 M V30 END BOND M V30 END CTAB M END [\V3000]

840f2cb80554e8ce101eba26b47f662b688c4860e50ce1699bec8c3b3263f43b

[H]C1C([H])C(N([H])C(O)NS(O)(O)C2C([H])C([H])C(C([H])([H])C([H])([H])[H])S2[Li])C([H])C([H])C1Cl

[XYZ] 34 Li1 H12 C13 S2 N2 Cl1 O3 C 0.550 1.034 0.285 C 2.005 1.006 -0.175 C 2.863 0.607 0.979 C 3.314 -0.670 1.242 C 3.951 -0.742 2.498 C 3.940 0.478 3.139 S 4.533 0.662 4.784 O 3.769 -0.218 5.630 O 5.954 0.438 4.745 N 4.284 2.212 5.143 C 3.374 2.643 6.054 O 2.283 2.160 6.247 N 3.808 3.779 6.688 C 3.124 4.527 7.631 C 1.851 4.191 8.074 C 1.218 4.977 9.022 C 1.847 6.101 9.533 Cl 1.045 7.085 10.728 C 3.118 6.441 9.092 C 3.752 5.658 8.146 S 3.206 1.716 2.231 Li 1.956 0.812 3.777 H -0.110 1.341 -0.524 H 0.464 1.743 1.114 H 0.259 0.040 0.631 H 2.282 2.006 -0.515 H 2.112 0.294 -0.995 H 3.194 -1.508 0.568 H 4.379 -1.642 2.921 H 4.725 4.111 6.440 H 1.351 3.312 7.682 H 0.225 4.710 9.364 H 3.612 7.320 9.490 H 4.745 5.916 7.797[\XYZ]

[V2000] ChemNLP 3D 34 35 0 0 0 0 0 0 0 0999 V2000 0.5499 1.0342 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 1.0058 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 0.6069 0.9786 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3139 -0.6700 1.2417 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9510 -0.7419 2.4982 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9404 0.4777 3.1389 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5329 0.6616 4.7842 S 0 0 0 0 0 4 0 0 0 0 0 0 3.7685 -0.2184 5.6296 O 0 0 0 0 0 1 0 0 0 0 0 0 5.9540 0.4378 4.7453 O 0 0 0 0 0 1 0 0 0 0 0 0 4.2836 2.2118 5.1427 N 0 0 0 0 0 2 0 0 0 0 0 0 3.3739 2.6426 6.0537 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2829 2.1599 6.2471 O 0 0 0 0 0 1 0 0 0 0 0 0 3.8077 3.7791 6.6882 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1243 4.5268 7.6312 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8506 4.1905 8.0741 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2183 4.9775 9.0216 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8473 6.1011 9.5327 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0448 7.0855 10.7277 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1178 6.4410 9.0921 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7515 5.6581 8.1463 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2058 1.7162 2.2314 S 0 0 0 0 0 3 0 0 0 0 0 0 1.9556 0.8120 3.7773 Li 0 0 0 0 0 1 0 0 0 0 0 0 -0.1099 1.3414 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 1.7430 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2590 0.0397 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 2.0061 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1123 0.2938 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -1.5080 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3791 -1.6420 2.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 4.1107 6.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3514 3.3118 7.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2252 4.7104 9.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 7.3200 9.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7447 5.9162 7.7965 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 3 21 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 21 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 30 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 31 1 0 16 17 1 0 16 32 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 33 1 0 20 34 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 34 35 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.549918 1.034172 0.284716 0 M V30 2 C 2.004831 1.005820 -0.174997 0 M V30 3 C 2.862615 0.606939 0.978594 0 VAL=3 M V30 4 C 3.313928 -0.670018 1.241742 0 VAL=3 M V30 5 C 3.950956 -0.741909 2.498154 0 VAL=3 M V30 6 C 3.940376 0.477746 3.138921 0 VAL=3 M V30 7 S 4.532892 0.661588 4.784186 0 VAL=4 M V30 8 O 3.768541 -0.218410 5.629624 0 VAL=1 M V30 9 O 5.953990 0.437827 4.745263 0 VAL=1 M V30 10 N 4.283580 2.211810 5.142685 0 VAL=2 M V30 11 C 3.373860 2.642603 6.053732 0 VAL=3 M V30 12 O 2.282939 2.159927 6.247069 0 VAL=1 M V30 13 N 3.807741 3.779080 6.688160 0 M V30 14 C 3.124269 4.526820 7.631154 0 VAL=3 M V30 15 C 1.850568 4.190540 8.074122 0 VAL=3 M V30 16 C 1.218332 4.977473 9.021568 0 VAL=3 M V30 17 C 1.847269 6.101116 9.532701 0 VAL=3 M V30 18 Cl 1.044848 7.085472 10.727661 0 M V30 19 C 3.117774 6.440963 9.092063 0 VAL=3 M V30 20 C 3.751533 5.658079 8.146297 0 VAL=3 M V30 21 S 3.205751 1.716199 2.231420 0 VAL=3 M V30 22 Li 1.955610 0.811958 3.777349 0 VAL=1 M V30 23 H -0.109931 1.341432 -0.523659 0 M V30 24 H 0.463708 1.743001 1.114490 0 M V30 25 H 0.258988 0.039689 0.631484 0 M V30 26 H 2.281610 2.006061 -0.515159 0 M V30 27 H 2.112347 0.293823 -0.995452 0 M V30 28 H 3.193987 -1.508047 0.568119 0 M V30 29 H 4.379064 -1.642047 2.921184 0 M V30 30 H 4.724566 4.110660 6.439740 0 M V30 31 H 1.351413 3.311795 7.682028 0 M V30 32 H 0.225175 4.710376 9.364444 0 M V30 33 H 3.612076 7.319955 9.489795 0 M V30 34 H 4.744677 5.916207 7.796504 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 3 21 M V30 10 1 4 5 M V30 11 1 4 28 M V30 12 1 5 6 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 21 M V30 16 1 7 8 M V30 17 1 7 9 M V30 18 1 7 10 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 11 13 M V30 22 1 13 14 M V30 23 1 13 30 M V30 24 1 14 15 M V30 25 1 14 20 M V30 26 1 15 16 M V30 27 1 15 31 M V30 28 1 16 17 M V30 29 1 16 32 M V30 30 1 17 18 M V30 31 1 17 19 M V30 32 1 19 20 M V30 33 1 19 33 M V30 34 1 20 34 M V30 35 1 21 22 M V30 END BOND M V30 END CTAB M END [\V3000]

0679807356a99ca629f43f1da1409c99c717ad57dadd4a1543bf5a3a4ccac9a2

[H]OC1([H])C2NC([H])N(C([H])([H])C([H])([H])C([H])([H])C3C([H])C(C45O[K]4O5)C([H])C([H])C3C([H])([H])[H])C2N([H])C([H])NC1([H])[H]

[XYZ] 44 K1 H19 C17 N4 O3 C 8.873 -5.999 0.740 C 7.952 -5.109 1.529 C 7.547 -5.512 2.803 C 6.693 -4.731 3.567 C 6.243 -3.509 3.071 C 5.155 -2.704 3.804 O 4.948 -1.536 3.410 O 4.467 -3.331 4.635 C 6.678 -3.089 1.820 C 7.512 -3.873 1.030 C 7.981 -3.342 -0.306 C 6.870 -2.871 -1.262 C 5.987 -3.999 -1.809 N 4.870 -4.281 -0.913 C 3.859 -3.412 -0.630 N 3.051 -3.899 0.283 C 3.549 -5.136 0.620 C 4.685 -5.373 -0.106 N 5.506 -6.485 -0.172 C 5.373 -7.619 0.612 N 4.738 -7.809 1.692 C 4.040 -6.775 2.423 C 2.924 -6.083 1.606 O 2.063 -5.368 2.488 K 2.970 -2.831 2.724 H 9.018 -6.956 1.245 H 9.854 -5.531 0.615 H 8.467 -6.201 -0.254 H 7.897 -6.460 3.195 H 6.387 -5.062 4.558 H 6.346 -2.113 1.457 H 8.588 -4.086 -0.828 H 8.632 -2.480 -0.117 H 7.350 -2.381 -2.114 H 6.236 -2.128 -0.768 H 6.563 -4.920 -1.938 H 5.575 -3.717 -2.783 H 3.709 -2.474 -1.153 H 6.002 -6.627 -1.045 H 5.926 -8.462 0.211 H 3.576 -7.249 3.293 H 4.752 -6.013 2.780 H 2.348 -6.852 1.055 H 1.474 -5.996 2.942[\XYZ]

[V2000] ChemNLP 3D 44 48 0 0 0 0 0 0 0 0999 V2000 8.8735 -5.9990 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9520 -5.1088 1.5293 C 0 0 0 0 0 3 0 0 0 0 0 0 7.5467 -5.5117 2.8029 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6931 -4.7313 3.5670 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2425 -3.5089 3.0713 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1547 -2.7043 3.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9482 -1.5357 3.4104 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4665 -3.3306 4.6353 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6783 -3.0887 1.8197 C 0 0 0 0 0 3 0 0 0 0 0 0 7.5123 -3.8727 1.0302 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9811 -3.3420 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8703 -2.8714 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9865 -3.9994 -1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8701 -4.2809 -0.9130 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8588 -3.4116 -0.6299 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0508 -3.8994 0.2829 N 0 0 0 0 0 2 0 0 0 0 0 0 3.5488 -5.1360 0.6205 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6850 -5.3730 -0.1058 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5058 -6.4854 -0.1722 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3726 -7.6188 0.6118 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7378 -7.8086 1.6924 N 0 0 0 0 0 2 0 0 0 0 0 0 4.0401 -6.7751 2.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9238 -6.0831 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 -5.3681 2.4883 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 -2.8311 2.7237 K 0 0 0 0 0 3 0 0 0 0 0 0 9.0182 -6.9563 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8537 -5.5315 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4668 -6.2012 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8969 -6.4605 3.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3866 -5.0619 4.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3463 -2.1133 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5875 -4.0860 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6324 -2.4799 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3504 -2.3812 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2359 -2.1281 -0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5631 -4.9199 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5749 -3.7170 -2.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 -2.4737 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 -6.6270 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9259 -8.4620 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5761 -7.2494 3.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7517 -6.0126 2.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3483 -6.8522 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -5.9960 2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 29 1 0 4 5 1 0 4 30 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 6 25 1 0 7 25 1 0 8 25 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 34 1 0 12 35 1 0 13 14 1 0 13 36 1 0 13 37 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 38 1 0 16 17 1 0 17 18 1 0 17 23 1 0 18 19 1 0 19 20 1 0 19 39 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 24 1 0 23 43 1 0 24 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 C 8.873464 -5.998959 0.739757 0 M V30 2 C 7.952012 -5.108847 1.529279 0 VAL=3 M V30 3 C 7.546677 -5.511676 2.802908 0 VAL=3 M V30 4 C 6.693105 -4.731329 3.566972 0 VAL=3 M V30 5 C 6.242532 -3.508910 3.071259 0 VAL=3 M V30 6 C 5.154651 -2.704304 3.804355 0 M V30 7 O 4.948152 -1.535704 3.410370 0 M V30 8 O 4.466523 -3.330609 4.635271 0 M V30 9 C 6.678269 -3.088660 1.819704 0 VAL=3 M V30 10 C 7.512301 -3.872706 1.030219 0 VAL=3 M V30 11 C 7.981131 -3.342047 -0.306453 0 M V30 12 C 6.870336 -2.871384 -1.262014 0 M V30 13 C 5.986520 -3.999406 -1.808557 0 M V30 14 N 4.870056 -4.280937 -0.912953 0 M V30 15 C 3.858828 -3.411563 -0.629945 0 VAL=3 M V30 16 N 3.050805 -3.899439 0.282886 0 VAL=2 M V30 17 C 3.548798 -5.135961 0.620472 0 VAL=3 M V30 18 C 4.684983 -5.373000 -0.105763 0 VAL=3 M V30 19 N 5.505799 -6.485356 -0.172235 0 M V30 20 C 5.372639 -7.618828 0.611768 0 VAL=3 M V30 21 N 4.737751 -7.808555 1.692416 0 VAL=2 M V30 22 C 4.040132 -6.775106 2.422846 0 M V30 23 C 2.923799 -6.083146 1.605569 0 M V30 24 O 2.063258 -5.368074 2.488302 0 M V30 25 K 2.969876 -2.831102 2.723718 0 VAL=3 M V30 26 H 9.018207 -6.956320 1.244790 0 M V30 27 H 9.853680 -5.531476 0.615286 0 M V30 28 H 8.466809 -6.201177 -0.253585 0 M V30 29 H 7.896930 -6.460496 3.195279 0 M V30 30 H 6.386551 -5.061886 4.557970 0 M V30 31 H 6.346295 -2.113252 1.457364 0 M V30 32 H 8.587538 -4.085976 -0.827646 0 M V30 33 H 8.632421 -2.479939 -0.117449 0 M V30 34 H 7.350422 -2.381229 -2.114491 0 M V30 35 H 6.235912 -2.128064 -0.767754 0 M V30 36 H 6.563054 -4.919861 -1.937904 0 M V30 37 H 5.574937 -3.716959 -2.782744 0 M V30 38 H 3.709012 -2.473709 -1.153192 0 M V30 39 H 6.001826 -6.627035 -1.045284 0 M V30 40 H 5.925895 -8.461978 0.210534 0 M V30 41 H 3.576113 -7.249439 3.292795 0 M V30 42 H 4.751712 -6.012620 2.780172 0 M V30 43 H 2.348303 -6.852163 1.055009 0 M V30 44 H 1.473971 -5.995976 2.942236 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 1 27 M V30 4 1 1 28 M V30 5 1 2 3 M V30 6 1 2 10 M V30 7 1 3 4 M V30 8 1 3 29 M V30 9 1 4 5 M V30 10 1 4 30 M V30 11 1 5 6 M V30 12 1 5 9 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 6 25 M V30 16 1 7 25 M V30 17 1 8 25 M V30 18 1 9 10 M V30 19 1 9 31 M V30 20 1 10 11 M V30 21 1 11 12 M V30 22 1 11 32 M V30 23 1 11 33 M V30 24 1 12 13 M V30 25 1 12 34 M V30 26 1 12 35 M V30 27 1 13 14 M V30 28 1 13 36 M V30 29 1 13 37 M V30 30 1 14 15 M V30 31 1 14 18 M V30 32 1 15 16 M V30 33 1 15 38 M V30 34 1 16 17 M V30 35 1 17 18 M V30 36 1 17 23 M V30 37 1 18 19 M V30 38 1 19 20 M V30 39 1 19 39 M V30 40 1 20 21 M V30 41 1 20 40 M V30 42 1 21 22 M V30 43 1 22 23 M V30 44 1 22 41 M V30 45 1 22 42 M V30 46 1 23 24 M V30 47 1 23 43 M V30 48 1 24 44 M V30 END BOND M V30 END CTAB M END [\V3000]

82c336e909809fc49df5633380d06e72382cc660cdac014dc456698f29aed068

[H]OC1([H])C2NC([H])N(C([H])([H])C([H])([H])C([H])([H])C3C([H])C(C(O)O[K])C([H])C([H])C3C([H])([H])[H])C2N([H])C([H])NC1([H])[H]

[XYZ] 44 K1 H19 C17 N4 O3 C 9.304 -6.671 2.788 C 8.409 -5.667 3.487 C 8.757 -5.178 4.750 C 7.961 -4.255 5.409 C 6.818 -3.748 4.789 C 5.850 -2.729 5.489 O 4.752 -2.575 4.876 O 6.240 -2.206 6.528 C 6.504 -4.211 3.514 C 7.247 -5.192 2.871 C 6.655 -5.748 1.604 C 5.460 -6.638 1.974 C 4.636 -7.067 0.761 N 4.004 -5.894 0.168 C 3.137 -5.055 0.813 N 2.897 -3.969 0.108 C 3.624 -4.099 -1.056 C 4.310 -5.288 -1.029 N 5.151 -5.845 -1.969 C 5.323 -5.382 -3.263 N 4.606 -4.604 -3.959 C 3.354 -4.031 -3.503 C 3.541 -3.167 -2.230 O 2.461 -2.268 -2.133 K 3.532 -3.189 2.874 H 10.193 -6.882 3.387 H 9.631 -6.272 1.825 H 8.782 -7.614 2.606 H 9.659 -5.543 5.226 H 8.223 -3.921 6.401 H 5.647 -3.784 2.990 H 7.376 -6.318 1.020 H 6.295 -4.919 0.983 H 4.806 -6.101 2.678 H 5.818 -7.539 2.499 H 3.857 -7.781 1.044 H 5.270 -7.533 0.008 H 2.674 -5.301 1.767 H 5.825 -6.519 -1.646 H 6.230 -5.779 -3.721 H 2.986 -3.381 -4.306 H 2.615 -4.818 -3.327 H 4.490 -2.612 -2.330 H 2.166 -2.201 -1.208[\XYZ]

[V2000] ChemNLP 3D 44 46 0 0 0 0 0 0 0 0999 V2000 9.3035 -6.6711 2.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4094 -5.6668 3.4870 C 0 0 0 0 0 3 0 0 0 0 0 0 8.7572 -5.1781 4.7495 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9611 -4.2545 5.4091 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8179 -3.7478 4.7893 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8498 -2.7289 5.4886 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7517 -2.5754 4.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2396 -2.2056 6.5283 O 0 0 0 0 0 1 0 0 0 0 0 0 6.5038 -4.2111 3.5136 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2469 -5.1915 2.8706 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6554 -5.7480 1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4595 -6.6383 1.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 -7.0666 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -5.8940 0.1676 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -5.0549 0.8127 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8968 -3.9689 0.1085 N 0 0 0 0 0 2 0 0 0 0 0 0 3.6238 -4.0994 -1.0557 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3103 -5.2877 -1.0287 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1510 -5.8455 -1.9692 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3231 -5.3820 -3.2632 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6058 -4.6041 -3.9587 N 0 0 0 0 0 2 0 0 0 0 0 0 3.3543 -4.0307 -3.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5407 -3.1672 -2.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4609 -2.2681 -2.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 -3.1894 2.8742 K 0 0 0 0 0 1 0 0 0 0 0 0 10.1925 -6.8819 3.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6309 -6.2720 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7819 -7.6140 2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6592 -5.5434 5.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2230 -3.9207 6.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6467 -3.7845 2.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3758 -6.3183 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2945 -4.9194 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8057 -6.1013 2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8177 -7.5391 2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8575 -7.7815 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2697 -7.5330 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -5.3011 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8252 -6.5187 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2298 -5.7790 -3.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9858 -3.3810 -4.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 -4.8179 -3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4903 -2.6124 -2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1655 -2.2009 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 29 1 0 4 5 1 0 4 30 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 7 25 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 34 1 0 12 35 1 0 13 14 1 0 13 36 1 0 13 37 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 38 1 0 16 17 1 0 17 18 1 0 17 23 1 0 18 19 1 0 19 20 1 0 19 39 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 24 1 0 23 43 1 0 24 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 46 0 0 0 M V30 BEGIN ATOM M V30 1 C 9.303508 -6.671135 2.787738 0 M V30 2 C 8.409372 -5.666808 3.487012 0 VAL=3 M V30 3 C 8.757175 -5.178115 4.749509 0 VAL=3 M V30 4 C 7.961066 -4.254535 5.409110 0 VAL=3 M V30 5 C 6.817934 -3.747781 4.789346 0 VAL=3 M V30 6 C 5.849806 -2.728915 5.488584 0 VAL=3 M V30 7 O 4.751701 -2.575440 4.875560 0 M V30 8 O 6.239621 -2.205561 6.528348 0 VAL=1 M V30 9 C 6.503781 -4.211063 3.513631 0 VAL=3 M V30 10 C 7.246935 -5.191509 2.870635 0 VAL=3 M V30 11 C 6.655421 -5.748028 1.604406 0 M V30 12 C 5.459535 -6.638317 1.974401 0 M V30 13 C 4.636246 -7.066573 0.761043 0 M V30 14 N 4.004155 -5.893964 0.167557 0 M V30 15 C 3.137266 -5.054907 0.812705 0 VAL=3 M V30 16 N 2.896816 -3.968936 0.108493 0 VAL=2 M V30 17 C 3.623792 -4.099359 -1.055720 0 VAL=3 M V30 18 C 4.310330 -5.287687 -1.028729 0 VAL=3 M V30 19 N 5.150979 -5.845495 -1.969186 0 M V30 20 C 5.323125 -5.382012 -3.263226 0 VAL=3 M V30 21 N 4.605823 -4.604085 -3.958746 0 VAL=2 M V30 22 C 3.354325 -4.030655 -3.503426 0 M V30 23 C 3.540685 -3.167173 -2.230462 0 M V30 24 O 2.460871 -2.268141 -2.132673 0 M V30 25 K 3.532130 -3.189415 2.874241 0 VAL=1 M V30 26 H 10.192545 -6.881885 3.387119 0 M V30 27 H 9.630877 -6.272025 1.825407 0 M V30 28 H 8.781864 -7.614043 2.606162 0 M V30 29 H 9.659181 -5.543353 5.225954 0 M V30 30 H 8.223030 -3.920724 6.401482 0 M V30 31 H 5.646739 -3.784479 2.990027 0 M V30 32 H 7.375837 -6.318260 1.019936 0 M V30 33 H 6.294540 -4.919396 0.982773 0 M V30 34 H 4.805739 -6.101271 2.678425 0 M V30 35 H 5.817678 -7.539065 2.498557 0 M V30 36 H 3.857488 -7.781452 1.043930 0 M V30 37 H 5.269712 -7.532998 0.008463 0 M V30 38 H 2.674049 -5.301130 1.767035 0 M V30 39 H 5.825182 -6.518708 -1.646061 0 M V30 40 H 6.229811 -5.779034 -3.720798 0 M V30 41 H 2.985818 -3.380971 -4.305707 0 M V30 42 H 2.615313 -4.817877 -3.326956 0 M V30 43 H 4.490349 -2.612351 -2.329736 0 M V30 44 H 2.165510 -2.200907 -1.208361 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 1 27 M V30 4 1 1 28 M V30 5 1 2 3 M V30 6 1 2 10 M V30 7 1 3 4 M V30 8 1 3 29 M V30 9 1 4 5 M V30 10 1 4 30 M V30 11 1 5 6 M V30 12 1 5 9 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 7 25 M V30 16 1 9 10 M V30 17 1 9 31 M V30 18 1 10 11 M V30 19 1 11 12 M V30 20 1 11 32 M V30 21 1 11 33 M V30 22 1 12 13 M V30 23 1 12 34 M V30 24 1 12 35 M V30 25 1 13 14 M V30 26 1 13 36 M V30 27 1 13 37 M V30 28 1 14 15 M V30 29 1 14 18 M V30 30 1 15 16 M V30 31 1 15 38 M V30 32 1 16 17 M V30 33 1 17 18 M V30 34 1 17 23 M V30 35 1 18 19 M V30 36 1 19 20 M V30 37 1 19 39 M V30 38 1 20 21 M V30 39 1 20 40 M V30 40 1 21 22 M V30 41 1 22 23 M V30 42 1 22 41 M V30 43 1 22 42 M V30 44 1 23 24 M V30 45 1 23 43 M V30 46 1 24 44 M V30 END BOND M V30 END CTAB M END [\V3000]

70decdaa5476072f82933d7c1c2e88ac4d7358a28ce7f3bd6d8f74479fa40a7e

[H]OC1([H])C2C(N([H])C([H])NC1([H])[H])N(C([H])([H])C([H])([H])C([H])([H])C1C([H])C(C(O)O)C([H])C([H])C1C([H])([H])[H])C([H])N2[K]

[XYZ] 44 K1 H19 C17 N4 O3 C 6.651 -7.862 2.494 C 6.188 -6.471 2.840 C 4.844 -6.265 3.188 C 4.353 -4.992 3.462 C 5.213 -3.902 3.448 C 4.679 -2.441 3.677 O 5.425 -1.560 3.208 O 3.612 -2.365 4.287 C 6.552 -4.113 3.158 C 7.060 -5.370 2.842 C 8.534 -5.478 2.540 C 8.906 -5.371 1.047 C 8.170 -4.264 0.274 N 6.855 -4.704 -0.181 C 6.601 -5.912 -0.762 N 5.310 -6.111 -0.906 C 4.691 -4.979 -0.424 C 5.642 -4.091 0.006 N 5.473 -2.811 0.485 C 4.273 -2.127 0.525 N 3.164 -2.312 -0.063 C 2.894 -3.390 -0.991 C 3.199 -4.765 -0.371 O 2.475 -5.821 -0.987 K 3.770 -7.199 0.862 H 5.806 -8.563 2.545 H 7.426 -8.209 3.181 H 7.063 -7.894 1.478 H 4.175 -7.138 3.259 H 3.301 -4.848 3.718 H 7.227 -3.258 3.191 H 8.930 -6.431 2.913 H 9.048 -4.684 3.083 H 8.746 -6.326 0.553 H 9.979 -5.153 0.991 H 8.763 -3.973 -0.603 H 8.036 -3.376 0.901 H 7.367 -6.578 -1.123 H 6.144 -2.468 1.165 H 4.345 -1.246 1.166 H 1.827 -3.340 -1.246 H 3.475 -3.261 -1.912 H 2.869 -4.767 0.692 H 2.459 -5.717 -1.952[\XYZ]

[V2000] ChemNLP 3D 44 46 0 0 0 0 0 0 0 0999 V2000 6.6509 -7.8619 2.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1882 -6.4708 2.8404 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8440 -6.2652 3.1883 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3527 -4.9917 3.4617 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2130 -3.9019 3.4481 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6795 -2.4406 3.6769 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4247 -1.5604 3.2077 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6115 -2.3650 4.2871 O 0 0 0 0 0 1 0 0 0 0 0 0 6.5520 -4.1131 3.1577 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0598 -5.3702 2.8424 C 0 0 0 0 0 3 0 0 0 0 0 0 8.5341 -5.4776 2.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9056 -5.3705 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1700 -4.2637 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8555 -4.7038 -0.1807 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6006 -5.9124 -0.7622 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3104 -6.1109 -0.9064 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 -4.9792 -0.4240 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6416 -4.0911 0.0060 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4726 -2.8111 0.4852 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2733 -2.1274 0.5253 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1638 -2.3120 -0.0631 N 0 0 0 0 0 2 0 0 0 0 0 0 2.8941 -3.3898 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1988 -4.7654 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 -5.8205 -0.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7698 -7.1994 0.8617 K 0 0 0 0 0 1 0 0 0 0 0 0 5.8064 -8.5635 2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4263 -8.2093 3.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0631 -7.8944 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1751 -7.1381 3.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 -4.8484 3.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2268 -3.2585 3.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9305 -6.4311 2.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0481 -4.6838 3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7456 -6.3255 0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9792 -5.1531 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7630 -3.9730 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0364 -3.3762 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3672 -6.5779 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1435 -2.4678 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 -1.2456 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -3.3402 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 -3.2613 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 -4.7671 0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4587 -5.7165 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 29 1 0 4 5 1 0 4 30 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 34 1 0 12 35 1 0 13 14 1 0 13 36 1 0 13 37 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 38 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 23 1 0 18 19 1 0 19 20 1 0 19 39 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 24 1 0 23 43 1 0 24 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 46 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.650920 -7.861912 2.494438 0 M V30 2 C 6.188155 -6.470843 2.840445 0 VAL=3 M V30 3 C 4.843978 -6.265207 3.188332 0 VAL=3 M V30 4 C 4.352738 -4.991680 3.461704 0 VAL=3 M V30 5 C 5.212998 -3.901921 3.448116 0 VAL=3 M V30 6 C 4.679456 -2.440634 3.676938 0 VAL=3 M V30 7 O 5.424726 -1.560438 3.207704 0 VAL=1 M V30 8 O 3.611528 -2.364993 4.287132 0 VAL=1 M V30 9 C 6.551963 -4.113132 3.157718 0 VAL=3 M V30 10 C 7.059766 -5.370220 2.842424 0 VAL=3 M V30 11 C 8.534084 -5.477550 2.540304 0 M V30 12 C 8.905629 -5.370510 1.047069 0 M V30 13 C 8.170050 -4.263666 0.274292 0 M V30 14 N 6.855487 -4.703802 -0.180655 0 M V30 15 C 6.600556 -5.912363 -0.762187 0 VAL=3 M V30 16 N 5.310447 -6.110887 -0.906352 0 M V30 17 C 4.691166 -4.979237 -0.424047 0 VAL=3 M V30 18 C 5.641605 -4.091066 0.005953 0 VAL=3 M V30 19 N 5.472568 -2.811076 0.485243 0 M V30 20 C 4.273343 -2.127381 0.525320 0 VAL=3 M V30 21 N 3.163763 -2.312015 -0.063077 0 VAL=2 M V30 22 C 2.894104 -3.389833 -0.990696 0 M V30 23 C 3.198824 -4.765360 -0.370718 0 M V30 24 O 2.474782 -5.820524 -0.986965 0 M V30 25 K 3.769761 -7.199357 0.861716 0 VAL=1 M V30 26 H 5.806440 -8.563487 2.545367 0 M V30 27 H 7.426264 -8.209276 3.180782 0 M V30 28 H 7.063086 -7.894388 1.478112 0 M V30 29 H 4.175052 -7.138146 3.258589 0 M V30 30 H 3.301327 -4.848364 3.718172 0 M V30 31 H 7.226771 -3.258462 3.190767 0 M V30 32 H 8.930451 -6.431137 2.912691 0 M V30 33 H 9.048084 -4.683814 3.082738 0 M V30 34 H 8.745619 -6.325546 0.552719 0 M V30 35 H 9.979186 -5.153097 0.991265 0 M V30 36 H 8.763035 -3.972971 -0.603031 0 M V30 37 H 8.036355 -3.376172 0.901392 0 M V30 38 H 7.367185 -6.577943 -1.123090 0 M V30 39 H 6.143543 -2.467777 1.164912 0 M V30 40 H 4.345234 -1.245633 1.165759 0 M V30 41 H 1.826978 -3.340221 -1.246441 0 M V30 42 H 3.475234 -3.261314 -1.912267 0 M V30 43 H 2.869494 -4.767090 0.692492 0 M V30 44 H 2.458692 -5.716519 -1.952009 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 1 27 M V30 4 1 1 28 M V30 5 1 2 3 M V30 6 1 2 10 M V30 7 1 3 4 M V30 8 1 3 29 M V30 9 1 4 5 M V30 10 1 4 30 M V30 11 1 5 6 M V30 12 1 5 9 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 9 10 M V30 16 1 9 31 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 11 32 M V30 20 1 11 33 M V30 21 1 12 13 M V30 22 1 12 34 M V30 23 1 12 35 M V30 24 1 13 14 M V30 25 1 13 36 M V30 26 1 13 37 M V30 27 1 14 15 M V30 28 1 14 18 M V30 29 1 15 16 M V30 30 1 15 38 M V30 31 1 16 17 M V30 32 1 16 25 M V30 33 1 17 18 M V30 34 1 17 23 M V30 35 1 18 19 M V30 36 1 19 20 M V30 37 1 19 39 M V30 38 1 20 21 M V30 39 1 20 40 M V30 40 1 21 22 M V30 41 1 22 23 M V30 42 1 22 41 M V30 43 1 22 42 M V30 44 1 23 24 M V30 45 1 23 43 M V30 46 1 24 44 M V30 END BOND M V30 END CTAB M END [\V3000]

a2fe4fbe1bf908abda6e93113fc9a1d18f0deeaae3439e1cdf42505062b5f0d4

[H]OC1([H])C2NC([H])N(C([H])([H])C([H])([H])C([H])([H])C3C([H])C(C(O)O[K])C([H])C([H])C3C([H])([H])[H])C2N([H])C([H])NC1([H])[H]

[XYZ] 44 K1 H19 C17 N4 O3 C 4.306 -6.999 1.652 C 4.355 -5.841 2.610 C 3.180 -5.398 3.214 C 3.185 -4.343 4.113 C 4.382 -3.737 4.472 C 4.399 -2.553 5.493 O 5.510 -1.970 5.603 O 3.346 -2.292 6.068 C 5.563 -4.204 3.893 C 5.567 -5.210 2.931 C 6.870 -5.623 2.271 C 7.833 -4.476 1.936 C 7.222 -3.311 1.144 N 6.186 -3.728 0.219 C 4.854 -3.424 0.344 N 4.146 -4.031 -0.566 C 5.012 -4.782 -1.317 C 6.285 -4.606 -0.838 N 7.508 -5.101 -1.278 C 7.645 -5.916 -2.391 N 6.818 -6.732 -2.902 C 5.518 -6.974 -2.314 C 4.603 -5.725 -2.409 O 3.248 -6.076 -2.227 K 6.992 -1.623 3.939 H 3.323 -7.466 1.662 H 5.046 -7.760 1.918 H 4.511 -6.667 0.633 H 2.243 -5.887 2.963 H 2.262 -3.997 4.561 H 6.521 -3.784 4.238 H 6.651 -6.158 1.343 H 7.400 -6.322 2.932 H 8.652 -4.906 1.353 H 8.274 -4.048 2.852 H 8.010 -2.787 0.589 H 6.742 -2.590 1.833 H 4.476 -2.737 1.091 H 8.322 -4.539 -1.072 H 8.632 -5.848 -2.844 H 5.055 -7.799 -2.866 H 5.618 -7.279 -1.267 H 4.755 -5.255 -3.399 H 2.953 -6.681 -2.920[\XYZ]

[V2000] ChemNLP 3D 44 46 0 0 0 0 0 0 0 0999 V2000 4.3060 -6.9985 1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3552 -5.8415 2.6100 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1799 -5.3984 3.2136 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1846 -4.3435 4.1127 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3824 -3.7365 4.4716 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3986 -2.5528 5.4930 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5104 -1.9701 5.6031 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3457 -2.2922 6.0684 O 0 0 0 0 0 1 0 0 0 0 0 0 5.5630 -4.2036 3.8934 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5669 -5.2098 2.9311 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8698 -5.6230 2.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8333 -4.4765 1.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2222 -3.3109 1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1855 -3.7283 0.2192 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8543 -3.4236 0.3437 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1457 -4.0311 -0.5661 N 0 0 0 0 0 2 0 0 0 0 0 0 5.0117 -4.7823 -1.3165 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2853 -4.6061 -0.8385 C 0 0 0 0 0 3 0 0 0 0 0 0 7.5083 -5.1013 -1.2776 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6446 -5.9164 -2.3910 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8182 -6.7317 -2.9023 N 0 0 0 0 0 2 0 0 0 0 0 0 5.5179 -6.9737 -2.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 -5.7250 -2.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2477 -6.0756 -2.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9922 -1.6233 3.9390 K 0 0 0 0 0 1 0 0 0 0 0 0 3.3230 -7.4663 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0463 -7.7604 1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 -6.6670 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2431 -5.8866 2.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 -3.9967 4.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5214 -3.7842 4.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 -6.1580 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4003 -6.3223 2.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6520 -4.9059 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2741 -4.0476 2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0101 -2.7869 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7421 -2.5899 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 -2.7370 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3218 -4.5388 -1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6322 -5.8475 -2.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0550 -7.7985 -2.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6181 -7.2791 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7555 -5.2549 -3.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 -6.6810 -2.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 29 1 0 4 5 1 0 4 30 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 7 25 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 34 1 0 12 35 1 0 13 14 1 0 13 36 1 0 13 37 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 38 1 0 16 17 1 0 17 18 1 0 17 23 1 0 18 19 1 0 19 20 1 0 19 39 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 24 1 0 23 43 1 0 24 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 46 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.306029 -6.998513 1.651534 0 M V30 2 C 4.355227 -5.841479 2.609959 0 VAL=3 M V30 3 C 3.179858 -5.398400 3.213631 0 VAL=3 M V30 4 C 3.184607 -4.343451 4.112704 0 VAL=3 M V30 5 C 4.382400 -3.736519 4.471624 0 VAL=3 M V30 6 C 4.398578 -2.552767 5.493049 0 VAL=3 M V30 7 O 5.510409 -1.970082 5.603128 0 M V30 8 O 3.345704 -2.292152 6.068429 0 VAL=1 M V30 9 C 5.563039 -4.203631 3.893418 0 VAL=3 M V30 10 C 5.566889 -5.209767 2.931075 0 VAL=3 M V30 11 C 6.869758 -5.623026 2.270906 0 M V30 12 C 7.833344 -4.476462 1.936492 0 M V30 13 C 7.222181 -3.310942 1.144015 0 M V30 14 N 6.185507 -3.728282 0.219198 0 M V30 15 C 4.854313 -3.423609 0.343653 0 VAL=3 M V30 16 N 4.145702 -4.031069 -0.566089 0 VAL=2 M V30 17 C 5.011715 -4.782320 -1.316539 0 VAL=3 M V30 18 C 6.285317 -4.606142 -0.838481 0 VAL=3 M V30 19 N 7.508337 -5.101298 -1.277636 0 M V30 20 C 7.644571 -5.916382 -2.391033 0 VAL=3 M V30 21 N 6.818178 -6.731730 -2.902321 0 VAL=2 M V30 22 C 5.517916 -6.973651 -2.313922 0 M V30 23 C 4.602856 -5.724977 -2.409154 0 M V30 24 O 3.247723 -6.075640 -2.226536 0 M V30 25 K 6.992239 -1.623316 3.939044 0 VAL=1 M V30 26 H 3.323021 -7.466255 1.662114 0 M V30 27 H 5.046314 -7.760376 1.918447 0 M V30 28 H 4.510959 -6.667024 0.632884 0 M V30 29 H 2.243143 -5.886609 2.963191 0 M V30 30 H 2.261623 -3.996656 4.561236 0 M V30 31 H 6.521413 -3.784152 4.237576 0 M V30 32 H 6.651294 -6.157983 1.342899 0 M V30 33 H 7.400287 -6.322328 2.931782 0 M V30 34 H 8.652001 -4.905856 1.352674 0 M V30 35 H 8.274132 -4.047611 2.851960 0 M V30 36 H 8.010145 -2.786932 0.588556 0 M V30 37 H 6.742076 -2.589879 1.832626 0 M V30 38 H 4.475828 -2.736977 1.091414 0 M V30 39 H 8.321827 -4.538776 -1.071848 0 M V30 40 H 8.632234 -5.847501 -2.844215 0 M V30 41 H 5.054985 -7.798522 -2.865646 0 M V30 42 H 5.618078 -7.279115 -1.266973 0 M V30 43 H 4.755477 -5.254890 -3.399092 0 M V30 44 H 2.952632 -6.680990 -2.919869 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 1 27 M V30 4 1 1 28 M V30 5 1 2 3 M V30 6 1 2 10 M V30 7 1 3 4 M V30 8 1 3 29 M V30 9 1 4 5 M V30 10 1 4 30 M V30 11 1 5 6 M V30 12 1 5 9 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 7 25 M V30 16 1 9 10 M V30 17 1 9 31 M V30 18 1 10 11 M V30 19 1 11 12 M V30 20 1 11 32 M V30 21 1 11 33 M V30 22 1 12 13 M V30 23 1 12 34 M V30 24 1 12 35 M V30 25 1 13 14 M V30 26 1 13 36 M V30 27 1 13 37 M V30 28 1 14 15 M V30 29 1 14 18 M V30 30 1 15 16 M V30 31 1 15 38 M V30 32 1 16 17 M V30 33 1 17 18 M V30 34 1 17 23 M V30 35 1 18 19 M V30 36 1 19 20 M V30 37 1 19 39 M V30 38 1 20 21 M V30 39 1 20 40 M V30 40 1 21 22 M V30 41 1 22 23 M V30 42 1 22 41 M V30 43 1 22 42 M V30 44 1 23 24 M V30 45 1 23 43 M V30 46 1 24 44 M V30 END BOND M V30 END CTAB M END [\V3000]

bee96e808456a53ee1e1202ed78448653b85b171ff80071503565e09a7230d60

[H]OC1([H])C2NC([H])N(C([H])([H])C([H])([H])C([H])([H])C3C([H])C(C(O)O)C([H])C([H])C3C([H])([H])[H])C2N([H])C([H])NC1([H])[H].[K]

[XYZ] 44 K1 H19 C17 N4 O3 C 2.882 -4.005 1.656 C 3.421 -3.620 3.016 C 2.548 -3.387 4.080 C 3.033 -2.995 5.324 C 4.396 -2.818 5.530 C 4.984 -2.351 6.912 O 6.224 -2.320 6.958 O 4.133 -2.081 7.769 C 5.261 -3.069 4.475 C 4.797 -3.462 3.226 C 5.827 -3.778 2.167 C 6.119 -5.289 2.161 C 7.443 -5.618 1.478 N 7.337 -5.324 0.058 C 7.510 -4.089 -0.505 N 7.069 -4.073 -1.738 C 6.623 -5.342 -2.026 C 6.745 -6.114 -0.902 N 6.384 -7.436 -0.656 C 6.016 -8.295 -1.692 N 5.382 -8.022 -2.753 C 4.825 -6.718 -3.030 C 5.895 -5.650 -3.304 O 5.185 -4.496 -3.736 K 4.493 -4.324 -0.810 H 1.805 -4.188 1.698 H 3.368 -4.921 1.283 H 3.075 -3.197 0.924 H 1.480 -3.520 3.929 H 2.343 -2.823 6.147 H 6.329 -2.947 4.636 H 6.748 -3.239 2.402 H 5.493 -3.459 1.165 H 5.307 -5.824 1.643 H 6.159 -5.651 3.193 H 7.699 -6.673 1.606 H 8.257 -5.012 1.894 H 8.008 -3.271 -0.004 H 6.905 -7.881 0.089 H 6.285 -9.336 -1.507 H 4.192 -6.819 -3.915 H 4.193 -6.378 -2.177 H 6.575 -6.009 -4.099 H 5.782 -3.878 -4.196[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 2.8819 -4.0051 1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4214 -3.6199 3.0157 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5485 -3.3867 4.0804 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0329 -2.9951 5.3239 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3956 -2.8179 5.5300 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9841 -2.3509 6.9119 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2239 -2.3197 6.9583 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1325 -2.0812 7.7690 O 0 0 0 0 0 1 0 0 0 0 0 0 5.2605 -3.0694 4.4748 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7967 -3.4621 3.2258 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8269 -3.7775 2.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1191 -5.2890 2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4434 -5.6185 1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3365 -5.3238 0.0577 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5098 -4.0893 -0.5047 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0686 -4.0731 -1.7379 N 0 0 0 0 0 2 0 0 0 0 0 0 6.6230 -5.3420 -2.0258 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7453 -6.1136 -0.9019 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3842 -7.4359 -0.6556 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0164 -8.2950 -1.6919 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3822 -8.0215 -2.7527 N 0 0 0 0 0 2 0 0 0 0 0 0 4.8250 -6.7185 -3.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8951 -5.6504 -3.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 -4.4956 -3.7355 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4935 -4.3238 -0.8097 K 0 0 0 0 0 15 0 0 0 0 0 0 1.8055 -4.1878 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 -4.9208 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -3.1969 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4795 -3.5203 3.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3433 -2.8231 6.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 -2.9470 4.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7483 -3.2387 2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4926 -3.4586 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3070 -5.8243 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1589 -5.6507 3.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6992 -6.6734 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2571 -5.0123 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0079 -3.2707 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9054 -7.8807 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2848 -9.3358 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 -6.8188 -3.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1935 -6.3784 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5749 -6.0090 -4.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7820 -3.8782 -4.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 29 1 0 4 5 1 0 4 30 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 34 1 0 12 35 1 0 13 14 1 0 13 36 1 0 13 37 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 38 1 0 16 17 1 0 17 18 1 0 17 23 1 0 18 19 1 0 19 20 1 0 19 39 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 24 1 0 23 43 1 0 24 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.881874 -4.005141 1.655873 0 M V30 2 C 3.421437 -3.619886 3.015714 0 VAL=3 M V30 3 C 2.548455 -3.386678 4.080450 0 VAL=3 M V30 4 C 3.032934 -2.995066 5.323855 0 VAL=3 M V30 5 C 4.395601 -2.817945 5.529969 0 VAL=3 M V30 6 C 4.984058 -2.350885 6.911903 0 VAL=3 M V30 7 O 6.223852 -2.319651 6.958275 0 VAL=1 M V30 8 O 4.132506 -2.081229 7.768954 0 VAL=1 M V30 9 C 5.260500 -3.069405 4.474759 0 VAL=3 M V30 10 C 4.796748 -3.462054 3.225823 0 VAL=3 M V30 11 C 5.826943 -3.777543 2.167124 0 M V30 12 C 6.119127 -5.289033 2.161292 0 M V30 13 C 7.443414 -5.618486 1.478193 0 M V30 14 N 7.336502 -5.323782 0.057742 0 M V30 15 C 7.509838 -4.089339 -0.504666 0 VAL=3 M V30 16 N 7.068608 -4.073066 -1.737876 0 VAL=2 M V30 17 C 6.623018 -5.342021 -2.025790 0 VAL=3 M V30 18 C 6.745287 -6.113636 -0.901913 0 VAL=3 M V30 19 N 6.384241 -7.435929 -0.655553 0 M V30 20 C 6.016406 -8.295014 -1.691860 0 VAL=3 M V30 21 N 5.382170 -8.021516 -2.752694 0 VAL=2 M V30 22 C 4.824979 -6.718490 -3.030206 0 M V30 23 C 5.895124 -5.650395 -3.304020 0 M V30 24 O 5.185309 -4.495572 -3.735528 0 M V30 25 K 4.493466 -4.323846 -0.809668 0 VAL=-1 M V30 26 H 1.805453 -4.187798 1.698195 0 M V30 27 H 3.367759 -4.920849 1.282758 0 M V30 28 H 3.075029 -3.196911 0.924357 0 M V30 29 H 1.479508 -3.520272 3.929404 0 M V30 30 H 2.343277 -2.823106 6.147153 0 M V30 31 H 6.328952 -2.947023 4.636330 0 M V30 32 H 6.748283 -3.238677 2.402145 0 M V30 33 H 5.492611 -3.458629 1.164637 0 M V30 34 H 5.306967 -5.824268 1.642721 0 M V30 35 H 6.158857 -5.650729 3.193306 0 M V30 36 H 7.699234 -6.673404 1.605978 0 M V30 37 H 8.257094 -5.012341 1.893983 0 M V30 38 H 8.007886 -3.270692 -0.004465 0 M V30 39 H 6.905380 -7.880701 0.089446 0 M V30 40 H 6.284790 -9.335788 -1.506843 0 M V30 41 H 4.192207 -6.818845 -3.915093 0 M V30 42 H 4.193460 -6.378430 -2.177363 0 M V30 43 H 6.574911 -6.008967 -4.098788 0 M V30 44 H 5.782037 -3.878213 -4.195948 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 1 27 M V30 4 1 1 28 M V30 5 1 2 3 M V30 6 1 2 10 M V30 7 1 3 4 M V30 8 1 3 29 M V30 9 1 4 5 M V30 10 1 4 30 M V30 11 1 5 6 M V30 12 1 5 9 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 9 10 M V30 16 1 9 31 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 11 32 M V30 20 1 11 33 M V30 21 1 12 13 M V30 22 1 12 34 M V30 23 1 12 35 M V30 24 1 13 14 M V30 25 1 13 36 M V30 26 1 13 37 M V30 27 1 14 15 M V30 28 1 14 18 M V30 29 1 15 16 M V30 30 1 15 38 M V30 31 1 16 17 M V30 32 1 17 18 M V30 33 1 17 23 M V30 34 1 18 19 M V30 35 1 19 20 M V30 36 1 19 39 M V30 37 1 20 21 M V30 38 1 20 40 M V30 39 1 21 22 M V30 40 1 22 23 M V30 41 1 22 41 M V30 42 1 22 42 M V30 43 1 23 24 M V30 44 1 23 43 M V30 45 1 24 44 M V30 END BOND M V30 END CTAB M END [\V3000]

6670f3a8fb93a5429507065d78dc10476cad0e96f939e653022a81eba366442f

[H]C1C([H])C(C([H])([H])[H])C(C([H])([H])C([H])([H])C([H])([H])N2C([H])NC3C2N([H])C([H])NC([H])([H])C3([H])O([H])[Li])C([H])C1C(O)O

[XYZ] 44 Li1 H19 C17 N4 O3 C 10.495 -5.643 -0.272 C 9.547 -5.849 0.883 C 9.599 -7.036 1.611 C 8.707 -7.287 2.644 C 7.769 -6.326 3.005 C 6.654 -6.589 4.065 O 5.718 -5.756 4.027 O 6.797 -7.576 4.791 C 7.775 -5.114 2.327 C 8.609 -4.873 1.240 C 8.463 -3.589 0.446 C 7.050 -2.987 0.495 C 5.973 -3.999 0.084 N 4.652 -3.411 0.257 C 3.991 -2.717 -0.699 N 2.860 -2.223 -0.228 C 2.785 -2.626 1.091 C 3.915 -3.331 1.414 N 4.260 -3.898 2.610 C 3.577 -3.760 3.797 N 2.714 -2.900 4.168 C 2.310 -1.772 3.355 C 1.687 -2.236 2.023 O 0.940 -1.165 1.415 Li 1.559 -0.901 -0.217 H 11.249 -6.431 -0.298 H 11.009 -4.683 -0.193 H 9.959 -5.661 -1.224 H 10.336 -7.787 1.344 H 8.733 -8.233 3.176 H 7.091 -4.340 2.661 H 8.723 -3.777 -0.601 H 9.167 -2.836 0.821 H 7.006 -2.132 -0.186 H 6.826 -2.614 1.498 H 6.025 -4.907 0.691 H 6.081 -4.280 -0.968 H 4.338 -2.625 -1.716 H 4.968 -4.632 2.653 H 3.879 -4.518 4.517 H 1.561 -1.210 3.921 H 3.165 -1.112 3.157 H 0.997 -3.077 2.215 H 0.200 -0.935 1.996[\XYZ]

[V2000] ChemNLP 3D 44 46 0 0 0 0 0 0 0 0999 V2000 10.4946 -5.6431 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5467 -5.8487 0.8827 C 0 0 0 0 0 3 0 0 0 0 0 0 9.5987 -7.0362 1.6115 C 0 0 0 0 0 3 0 0 0 0 0 0 8.7065 -7.2868 2.6445 C 0 0 0 0 0 3 0 0 0 0 0 0 7.7694 -6.3257 3.0047 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6536 -6.5889 4.0650 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7179 -5.7560 4.0274 O 0 0 0 0 0 1 0 0 0 0 0 0 6.7971 -7.5758 4.7908 O 0 0 0 0 0 1 0 0 0 0 0 0 7.7753 -5.1135 2.3265 C 0 0 0 0 0 3 0 0 0 0 0 0 8.6085 -4.8726 1.2400 C 0 0 0 0 0 3 0 0 0 0 0 0 8.4632 -3.5890 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0504 -2.9872 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9728 -3.9995 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6518 -3.4107 0.2567 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -2.7166 -0.6985 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8597 -2.2233 -0.2279 N 0 0 0 0 0 2 0 0 0 0 0 0 2.7852 -2.6264 1.0909 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9152 -3.3307 1.4139 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2601 -3.8984 2.6101 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5771 -3.7602 3.7966 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7145 -2.9002 4.1682 N 0 0 0 0 0 2 0 0 0 0 0 0 2.3101 -1.7724 3.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 -2.2357 2.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9396 -1.1654 1.4150 O 0 0 0 0 0 3 0 0 0 0 0 0 1.5590 -0.9009 -0.2169 Li 0 0 0 0 0 1 0 0 0 0 0 0 11.2495 -6.4308 -0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0087 -4.6833 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9586 -5.6612 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3357 -7.7874 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7327 -8.2327 3.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0911 -4.3398 2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7229 -3.7770 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1669 -2.8363 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0058 -2.1319 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8262 -2.6140 1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 -4.9073 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0811 -4.2803 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 -2.6249 -1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9680 -4.6317 2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8790 -4.5182 4.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 -1.2096 3.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -1.1123 3.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9975 -3.0770 2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 -0.9345 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 29 1 0 4 5 1 0 4 30 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 34 1 0 12 35 1 0 13 14 1 0 13 36 1 0 13 37 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 38 1 0 16 17 1 0 17 18 1 0 17 23 1 0 18 19 1 0 19 20 1 0 19 39 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 24 1 0 23 43 1 0 24 25 1 0 24 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 46 0 0 0 M V30 BEGIN ATOM M V30 1 C 10.494563 -5.643144 -0.271903 0 M V30 2 C 9.546714 -5.848700 0.882745 0 VAL=3 M V30 3 C 9.598687 -7.036201 1.611485 0 VAL=3 M V30 4 C 8.706515 -7.286772 2.644477 0 VAL=3 M V30 5 C 7.769352 -6.325693 3.004728 0 VAL=3 M V30 6 C 6.653621 -6.588935 4.064978 0 VAL=3 M V30 7 O 5.717888 -5.756047 4.027445 0 VAL=1 M V30 8 O 6.797081 -7.575848 4.790790 0 VAL=1 M V30 9 C 7.775327 -5.113505 2.326517 0 VAL=3 M V30 10 C 8.608544 -4.872573 1.240003 0 VAL=3 M V30 11 C 8.463233 -3.588975 0.446200 0 M V30 12 C 7.050442 -2.987176 0.494665 0 M V30 13 C 5.972842 -3.999475 0.084042 0 M V30 14 N 4.651849 -3.410727 0.256711 0 M V30 15 C 3.990665 -2.716559 -0.698527 0 VAL=3 M V30 16 N 2.859680 -2.223283 -0.227851 0 VAL=2 M V30 17 C 2.785213 -2.626450 1.090865 0 VAL=3 M V30 18 C 3.915172 -3.330739 1.413917 0 VAL=3 M V30 19 N 4.260089 -3.898353 2.610143 0 M V30 20 C 3.577064 -3.760155 3.796587 0 VAL=3 M V30 21 N 2.714475 -2.900184 4.168176 0 VAL=2 M V30 22 C 2.310071 -1.772371 3.355111 0 M V30 23 C 1.687136 -2.235749 2.022632 0 M V30 24 O 0.939631 -1.165385 1.415039 0 VAL=3 M V30 25 Li 1.559022 -0.900894 -0.216882 0 VAL=1 M V30 26 H 11.249479 -6.430813 -0.297938 0 M V30 27 H 11.008709 -4.683283 -0.193447 0 M V30 28 H 9.958635 -5.661166 -1.224430 0 M V30 29 H 10.335693 -7.787410 1.344216 0 M V30 30 H 8.732653 -8.232740 3.176323 0 M V30 31 H 7.091050 -4.339840 2.660995 0 M V30 32 H 8.722919 -3.776958 -0.600857 0 M V30 33 H 9.166874 -2.836304 0.820977 0 M V30 34 H 7.005825 -2.131877 -0.186007 0 M V30 35 H 6.826156 -2.614050 1.497595 0 M V30 36 H 6.025154 -4.907269 0.691180 0 M V30 37 H 6.081074 -4.280324 -0.967558 0 M V30 38 H 4.337631 -2.624903 -1.716179 0 M V30 39 H 4.967974 -4.631735 2.652513 0 M V30 40 H 3.879004 -4.518217 4.517192 0 M V30 41 H 1.560511 -1.209603 3.920889 0 M V30 42 H 3.165022 -1.112341 3.156797 0 M V30 43 H 0.997492 -3.077049 2.215444 0 M V30 44 H 0.200469 -0.934523 1.995503 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 1 27 M V30 4 1 1 28 M V30 5 1 2 3 M V30 6 1 2 10 M V30 7 1 3 4 M V30 8 1 3 29 M V30 9 1 4 5 M V30 10 1 4 30 M V30 11 1 5 6 M V30 12 1 5 9 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 9 10 M V30 16 1 9 31 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 11 32 M V30 20 1 11 33 M V30 21 1 12 13 M V30 22 1 12 34 M V30 23 1 12 35 M V30 24 1 13 14 M V30 25 1 13 36 M V30 26 1 13 37 M V30 27 1 14 15 M V30 28 1 14 18 M V30 29 1 15 16 M V30 30 1 15 38 M V30 31 1 16 17 M V30 32 1 17 18 M V30 33 1 17 23 M V30 34 1 18 19 M V30 35 1 19 20 M V30 36 1 19 39 M V30 37 1 20 21 M V30 38 1 20 40 M V30 39 1 21 22 M V30 40 1 22 23 M V30 41 1 22 41 M V30 42 1 22 42 M V30 43 1 23 24 M V30 44 1 23 43 M V30 45 1 24 25 M V30 46 1 24 44 M V30 END BOND M V30 END CTAB M END [\V3000]

ec347521f2aef57cb803d8f4250cda7170137042f17044502c408c8923f437ad

[H]OC1([H])C2NC([H])N(C([H])([H])C([H])([H])C([H])([H])C3C([H])C(C(O)O[Li])C([H])C([H])C3C([H])([H])[H])C2N([H])C([H])NC1([H])[H]

[XYZ] 44 Li1 H19 C17 N4 O3 C 9.831 -3.319 1.088 C 9.041 -4.430 1.721 C 9.683 -5.331 2.569 C 8.993 -6.371 3.173 C 7.637 -6.537 2.924 C 6.853 -7.687 3.571 O 5.682 -7.864 3.067 O 7.358 -8.316 4.484 C 6.995 -5.625 2.096 C 7.663 -4.571 1.487 C 6.880 -3.600 0.630 C 6.342 -4.231 -0.678 C 4.829 -4.510 -0.662 N 4.068 -3.335 -0.282 C 3.969 -2.176 -1.006 N 3.407 -1.230 -0.304 C 3.133 -1.751 0.933 C 3.545 -3.056 0.962 N 3.435 -4.044 1.949 C 2.935 -3.788 3.224 N 2.869 -2.707 3.876 C 3.342 -1.433 3.370 C 2.572 -0.993 2.100 O 2.726 0.404 1.936 Li 4.618 -7.063 2.103 H 10.872 -3.348 1.415 H 9.418 -2.343 1.357 H 9.816 -3.406 -0.002 H 10.746 -5.213 2.762 H 9.498 -7.061 3.844 H 5.907 -5.724 1.935 H 7.496 -2.739 0.375 H 6.037 -3.219 1.225 H 6.855 -5.180 -0.880 H 6.558 -3.553 -1.508 H 4.593 -5.322 0.048 H 4.509 -4.838 -1.660 H 4.297 -2.093 -2.029 H 3.127 -4.939 1.582 H 2.588 -4.703 3.711 H 3.173 -0.696 4.156 H 4.417 -1.475 3.160 H 1.505 -1.240 2.233 H 1.947 0.887 2.255[\XYZ]

[V2000] ChemNLP 3D 44 46 0 0 0 0 0 0 0 0999 V2000 9.8310 -3.3185 1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0409 -4.4298 1.7211 C 0 0 0 0 0 3 0 0 0 0 0 0 9.6834 -5.3307 2.5690 C 0 0 0 0 0 3 0 0 0 0 0 0 8.9933 -6.3710 3.1734 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6370 -6.5374 2.9235 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8529 -7.6872 3.5713 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6823 -7.8637 3.0669 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3578 -8.3155 4.4842 O 0 0 0 0 0 1 0 0 0 0 0 0 6.9952 -5.6248 2.0956 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6628 -4.5714 1.4873 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8800 -3.6004 0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3419 -4.2312 -0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -4.5099 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0676 -3.3349 -0.2819 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9695 -2.1759 -1.0056 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4067 -1.2301 -0.3037 N 0 0 0 0 0 2 0 0 0 0 0 0 3.1329 -1.7515 0.9329 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5448 -3.0563 0.9622 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4351 -4.0442 1.9491 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 -3.7880 3.2237 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8692 -2.7073 3.8760 N 0 0 0 0 0 2 0 0 0 0 0 0 3.3419 -1.4329 3.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 -0.9927 2.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7257 0.4043 1.9357 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6175 -7.0626 2.1032 Li 0 0 0 0 0 1 0 0 0 0 0 0 10.8719 -3.3484 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4181 -2.3429 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8155 -3.4058 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7459 -5.2127 2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4981 -7.0614 3.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9067 -5.7236 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4959 -2.7386 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0371 -3.2188 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8548 -5.1796 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5577 -3.5531 -1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5926 -5.3218 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5085 -4.8376 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2974 -2.0927 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1275 -4.9387 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5882 -4.7031 3.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 -0.6959 4.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4166 -1.4749 3.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 -1.2398 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 0.8875 2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 29 1 0 4 5 1 0 4 30 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 7 25 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 34 1 0 12 35 1 0 13 14 1 0 13 36 1 0 13 37 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 38 1 0 16 17 1 0 17 18 1 0 17 23 1 0 18 19 1 0 19 20 1 0 19 39 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 24 1 0 23 43 1 0 24 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 46 0 0 0 M V30 BEGIN ATOM M V30 1 C 9.831019 -3.318546 1.088118 0 M V30 2 C 9.040937 -4.429810 1.721097 0 VAL=3 M V30 3 C 9.683365 -5.330742 2.568953 0 VAL=3 M V30 4 C 8.993298 -6.371035 3.173373 0 VAL=3 M V30 5 C 7.637028 -6.537412 2.923512 0 VAL=3 M V30 6 C 6.852900 -7.687161 3.571298 0 VAL=3 M V30 7 O 5.682277 -7.863722 3.066901 0 M V30 8 O 7.357803 -8.315543 4.484173 0 VAL=1 M V30 9 C 6.995201 -5.624837 2.095553 0 VAL=3 M V30 10 C 7.662840 -4.571356 1.487294 0 VAL=3 M V30 11 C 6.879967 -3.600403 0.629927 0 M V30 12 C 6.341858 -4.231170 -0.678338 0 M V30 13 C 4.829163 -4.509947 -0.661951 0 M V30 14 N 4.067637 -3.334945 -0.281879 0 M V30 15 C 3.969494 -2.175912 -1.005580 0 VAL=3 M V30 16 N 3.406681 -1.230100 -0.303667 0 VAL=2 M V30 17 C 3.132919 -1.751466 0.932860 0 VAL=3 M V30 18 C 3.544815 -3.056287 0.962193 0 VAL=3 M V30 19 N 3.435116 -4.044190 1.949074 0 M V30 20 C 2.934634 -3.788027 3.223683 0 VAL=3 M V30 21 N 2.869177 -2.707334 3.875993 0 VAL=2 M V30 22 C 3.341855 -1.432897 3.370385 0 M V30 23 C 2.571685 -0.992703 2.100220 0 M V30 24 O 2.725657 0.404287 1.935663 0 M V30 25 Li 4.617548 -7.062638 2.103236 0 VAL=1 M V30 26 H 10.871857 -3.348402 1.414596 0 M V30 27 H 9.418147 -2.342892 1.356755 0 M V30 28 H 9.815532 -3.405808 -0.002184 0 M V30 29 H 10.745871 -5.212670 2.761954 0 M V30 30 H 9.498114 -7.061414 3.843512 0 M V30 31 H 5.906745 -5.723601 1.934576 0 M V30 32 H 7.495925 -2.738648 0.375243 0 M V30 33 H 6.037148 -3.218847 1.225093 0 M V30 34 H 6.854775 -5.179649 -0.880113 0 M V30 35 H 6.557674 -3.553131 -1.507530 0 M V30 36 H 4.592600 -5.321790 0.048151 0 M V30 37 H 4.508539 -4.837617 -1.659705 0 M V30 38 H 4.297425 -2.092655 -2.029018 0 M V30 39 H 3.127496 -4.938707 1.582094 0 M V30 40 H 2.588181 -4.703066 3.711324 0 M V30 41 H 3.173147 -0.695857 4.155779 0 M V30 42 H 4.416601 -1.474872 3.160313 0 M V30 43 H 1.505368 -1.239775 2.232520 0 M V30 44 H 1.946642 0.887457 2.254977 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 1 27 M V30 4 1 1 28 M V30 5 1 2 3 M V30 6 1 2 10 M V30 7 1 3 4 M V30 8 1 3 29 M V30 9 1 4 5 M V30 10 1 4 30 M V30 11 1 5 6 M V30 12 1 5 9 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 7 25 M V30 16 1 9 10 M V30 17 1 9 31 M V30 18 1 10 11 M V30 19 1 11 12 M V30 20 1 11 32 M V30 21 1 11 33 M V30 22 1 12 13 M V30 23 1 12 34 M V30 24 1 12 35 M V30 25 1 13 14 M V30 26 1 13 36 M V30 27 1 13 37 M V30 28 1 14 15 M V30 29 1 14 18 M V30 30 1 15 16 M V30 31 1 15 38 M V30 32 1 16 17 M V30 33 1 17 18 M V30 34 1 17 23 M V30 35 1 18 19 M V30 36 1 19 20 M V30 37 1 19 39 M V30 38 1 20 21 M V30 39 1 20 40 M V30 40 1 21 22 M V30 41 1 22 23 M V30 42 1 22 41 M V30 43 1 22 42 M V30 44 1 23 24 M V30 45 1 23 43 M V30 46 1 24 44 M V30 END BOND M V30 END CTAB M END [\V3000]

38455608e16fded06e6ae14f1318296fecd5c8b2056f35deef7f2672c64d9e76

[H]OC1([H])C2NC([H])N(C([H])([H])C([H])([H])C([H])([H])C3C([H])C(C(O)O)C([H])C([H])C3C([H])([H])[H])C2N([H])C([H])NC1([H])[H].[Li]

[XYZ] 44 Li1 H19 C17 N4 O3 C 10.220 -4.853 -0.126 C 9.327 -5.258 1.020 C 9.068 -6.609 1.243 C 8.190 -7.017 2.238 C 7.597 -6.078 3.072 C 6.459 -6.462 4.056 O 5.758 -5.486 4.416 O 6.342 -7.659 4.330 C 7.926 -4.740 2.905 C 8.746 -4.307 1.869 C 8.862 -2.820 1.612 C 7.608 -2.332 0.852 C 6.441 -2.034 1.806 N 5.154 -2.333 1.190 C 4.710 -1.813 0.023 N 3.494 -2.247 -0.256 C 3.149 -3.109 0.766 C 4.163 -3.146 1.687 N 4.214 -3.811 2.886 C 3.167 -4.505 3.449 N 1.912 -4.426 3.257 C 1.298 -3.498 2.331 C 1.809 -3.756 0.897 O 0.928 -3.191 -0.093 Li 1.862 -2.074 -1.099 H 10.603 -5.733 -0.644 H 11.072 -4.271 0.230 H 9.672 -4.246 -0.850 H 9.530 -7.351 0.599 H 7.955 -8.068 2.366 H 7.502 -4.019 3.600 H 9.747 -2.593 1.012 H 8.956 -2.273 2.555 H 7.302 -3.104 0.139 H 7.849 -1.432 0.281 H 6.445 -0.982 2.111 H 6.508 -2.644 2.706 H 5.283 -1.135 -0.591 H 5.114 -4.108 3.276 H 3.518 -5.201 4.210 H 0.220 -3.670 2.372 H 1.499 -2.458 2.620 H 1.872 -4.845 0.729 H 0.044 -3.582 -0.015[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 10.2199 -4.8535 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3266 -5.2577 1.0205 C 0 0 0 0 0 3 0 0 0 0 0 0 9.0675 -6.6093 1.2430 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1902 -7.0167 2.2377 C 0 0 0 0 0 3 0 0 0 0 0 0 7.5967 -6.0780 3.0717 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4590 -6.4619 4.0556 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7584 -5.4859 4.4164 O 0 0 0 0 0 1 0 0 0 0 0 0 6.3417 -7.6595 4.3297 O 0 0 0 0 0 1 0 0 0 0 0 0 7.9260 -4.7396 2.9047 C 0 0 0 0 0 3 0 0 0 0 0 0 8.7460 -4.3066 1.8687 C 0 0 0 0 0 3 0 0 0 0 0 0 8.8625 -2.8204 1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6084 -2.3324 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4411 -2.0341 1.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1536 -2.3332 1.1905 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7104 -1.8126 0.0234 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4943 -2.2469 -0.2560 N 0 0 0 0 0 2 0 0 0 0 0 0 3.1490 -3.1085 0.7656 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1628 -3.1459 1.6874 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2145 -3.8107 2.8856 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 -4.5049 3.4495 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9117 -4.4262 3.2570 N 0 0 0 0 0 2 0 0 0 0 0 0 1.2981 -3.4979 2.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8095 -3.7564 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9282 -3.1908 -0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8615 -2.0741 -1.0989 Li 0 0 0 0 0 15 0 0 0 0 0 0 10.6029 -5.7332 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0722 -4.2712 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6720 -4.2461 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5298 -7.3511 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9546 -8.0679 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5023 -4.0195 3.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7472 -2.5928 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9562 -2.2730 2.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3023 -3.1041 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8491 -1.4317 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4453 -0.9821 2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5080 -2.6444 2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 -1.1351 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1135 -4.1077 3.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 -5.2006 4.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 -3.6702 2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 -2.4577 2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8717 -4.8448 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0443 -3.5817 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 29 1 0 4 5 1 0 4 30 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 34 1 0 12 35 1 0 13 14 1 0 13 36 1 0 13 37 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 38 1 0 16 17 1 0 17 18 1 0 17 23 1 0 18 19 1 0 19 20 1 0 19 39 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 24 1 0 23 43 1 0 24 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 10.219881 -4.853471 -0.125967 0 M V30 2 C 9.326601 -5.257674 1.020459 0 VAL=3 M V30 3 C 9.067501 -6.609340 1.243029 0 VAL=3 M V30 4 C 8.190237 -7.016726 2.237703 0 VAL=3 M V30 5 C 7.596713 -6.077995 3.071679 0 VAL=3 M V30 6 C 6.458970 -6.461857 4.055551 0 VAL=3 M V30 7 O 5.758361 -5.485880 4.416441 0 VAL=1 M V30 8 O 6.341659 -7.659489 4.329690 0 VAL=1 M V30 9 C 7.925988 -4.739643 2.904659 0 VAL=3 M V30 10 C 8.745960 -4.306620 1.868680 0 VAL=3 M V30 11 C 8.862479 -2.820440 1.612068 0 M V30 12 C 7.608443 -2.332401 0.852337 0 M V30 13 C 6.441139 -2.034067 1.806199 0 M V30 14 N 5.153630 -2.333197 1.190466 0 M V30 15 C 4.710363 -1.812613 0.023406 0 VAL=3 M V30 16 N 3.494285 -2.246904 -0.255974 0 VAL=2 M V30 17 C 3.148976 -3.108536 0.765619 0 VAL=3 M V30 18 C 4.162828 -3.145941 1.687393 0 VAL=3 M V30 19 N 4.214482 -3.810746 2.885626 0 M V30 20 C 3.167320 -4.504863 3.449456 0 VAL=3 M V30 21 N 1.911707 -4.426248 3.257021 0 VAL=2 M V30 22 C 1.298123 -3.497940 2.331195 0 M V30 23 C 1.809467 -3.756370 0.897095 0 M V30 24 O 0.928216 -3.190787 -0.092816 0 M V30 25 Li 1.861549 -2.074144 -1.098922 0 VAL=-1 M V30 26 H 10.602873 -5.733239 -0.644188 0 M V30 27 H 11.072155 -4.271151 0.229776 0 M V30 28 H 9.671969 -4.246098 -0.849501 0 M V30 29 H 9.529845 -7.351072 0.598969 0 M V30 30 H 7.954570 -8.067914 2.365891 0 M V30 31 H 7.502322 -4.019456 3.600027 0 M V30 32 H 9.747247 -2.592800 1.012084 0 M V30 33 H 8.956243 -2.272979 2.555132 0 M V30 34 H 7.302284 -3.104086 0.138710 0 M V30 35 H 7.849131 -1.431706 0.280714 0 M V30 36 H 6.445333 -0.982054 2.110642 0 M V30 37 H 6.507993 -2.644373 2.706385 0 M V30 38 H 5.282902 -1.135065 -0.590744 0 M V30 39 H 5.113520 -4.107724 3.275756 0 M V30 40 H 3.517696 -5.200619 4.209691 0 M V30 41 H 0.220005 -3.670225 2.371602 0 M V30 42 H 1.498558 -2.457707 2.620250 0 M V30 43 H 1.871722 -4.844829 0.729297 0 M V30 44 H 0.044310 -3.581725 -0.015472 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 1 27 M V30 4 1 1 28 M V30 5 1 2 3 M V30 6 1 2 10 M V30 7 1 3 4 M V30 8 1 3 29 M V30 9 1 4 5 M V30 10 1 4 30 M V30 11 1 5 6 M V30 12 1 5 9 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 9 10 M V30 16 1 9 31 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 11 32 M V30 20 1 11 33 M V30 21 1 12 13 M V30 22 1 12 34 M V30 23 1 12 35 M V30 24 1 13 14 M V30 25 1 13 36 M V30 26 1 13 37 M V30 27 1 14 15 M V30 28 1 14 18 M V30 29 1 15 16 M V30 30 1 15 38 M V30 31 1 16 17 M V30 32 1 17 18 M V30 33 1 17 23 M V30 34 1 18 19 M V30 35 1 19 20 M V30 36 1 19 39 M V30 37 1 20 21 M V30 38 1 20 40 M V30 39 1 21 22 M V30 40 1 22 23 M V30 41 1 22 41 M V30 42 1 22 42 M V30 43 1 23 24 M V30 44 1 23 43 M V30 45 1 24 44 M V30 END BOND M V30 END CTAB M END [\V3000]

a2d73199587dad6f90c14ee3ed411b97e8e97710add05343c32f89fcae0e3a89

[H]OC1([H])C2NC([H])N(C([H])([H])C([H])([H])C([H])([H])C3C([H])C(C(O)O)C([H])C([H])C3C([H])([H])[H])C2N([H])C([H])NC1([H])[H].[Li]

[XYZ] 44 Li1 H19 C17 N4 O3 C 8.716 -2.782 1.020 C 8.892 -4.186 1.546 C 9.765 -5.053 0.892 C 9.981 -6.338 1.367 C 9.322 -6.794 2.503 C 9.609 -8.232 3.068 O 8.821 -8.620 3.944 O 10.601 -8.791 2.574 C 8.437 -5.935 3.142 C 8.224 -4.636 2.690 C 7.258 -3.747 3.445 C 5.859 -3.800 2.814 C 4.894 -2.874 3.558 N 3.592 -2.894 2.904 C 2.555 -3.691 3.246 N 1.583 -3.609 2.355 C 2.010 -2.713 1.397 C 3.271 -2.294 1.714 N 4.106 -1.430 1.036 C 3.901 -0.994 -0.261 N 3.119 -1.416 -1.168 C 2.239 -2.558 -1.046 C 1.263 -2.407 0.142 O 0.183 -3.345 0.019 Li 0.206 -4.425 1.429 H 9.275 -2.648 0.093 H 9.077 -2.047 1.743 H 7.666 -2.564 0.813 H 10.287 -4.713 0.003 H 10.683 -6.995 0.862 H 7.918 -6.290 4.030 H 7.610 -2.709 3.453 H 7.189 -4.081 4.486 H 5.475 -4.824 2.842 H 5.907 -3.492 1.765 H 5.264 -1.846 3.566 H 4.756 -3.198 4.592 H 2.521 -4.287 4.145 H 4.783 -0.916 1.581 H 4.551 -0.160 -0.521 H 1.665 -2.625 -1.976 H 2.824 -3.479 -0.928 H 0.850 -1.383 0.152 H -0.387 -3.079 -0.717[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 8.7160 -2.7820 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8922 -4.1858 1.5457 C 0 0 0 0 0 3 0 0 0 0 0 0 9.7648 -5.0535 0.8921 C 0 0 0 0 0 3 0 0 0 0 0 0 9.9813 -6.3379 1.3673 C 0 0 0 0 0 3 0 0 0 0 0 0 9.3220 -6.7945 2.5027 C 0 0 0 0 0 3 0 0 0 0 0 0 9.6087 -8.2318 3.0677 C 0 0 0 0 0 3 0 0 0 0 0 0 8.8206 -8.6198 3.9445 O 0 0 0 0 0 1 0 0 0 0 0 0 10.6011 -8.7911 2.5744 O 0 0 0 0 0 1 0 0 0 0 0 0 8.4366 -5.9349 3.1422 C 0 0 0 0 0 3 0 0 0 0 0 0 8.2238 -4.6355 2.6904 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2582 -3.7469 3.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8590 -3.8000 2.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8935 -2.8743 3.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5915 -2.8944 2.9045 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 -3.6909 3.2465 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5828 -3.6087 2.3552 N 0 0 0 0 0 2 0 0 0 0 0 0 2.0096 -2.7127 1.3973 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2711 -2.2940 1.7140 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1058 -1.4304 1.0356 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9013 -0.9941 -0.2612 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1193 -1.4157 -1.1684 N 0 0 0 0 0 2 0 0 0 0 0 0 2.2391 -2.5580 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2628 -2.4071 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1831 -3.3451 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 -4.4247 1.4293 Li 0 0 0 0 0 15 0 0 0 0 0 0 9.2751 -2.6481 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0773 -2.0467 1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6658 -2.5636 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2869 -4.7126 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6835 -6.9945 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9176 -6.2898 4.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6100 -2.7094 3.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1894 -4.0807 4.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4745 -4.8240 2.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9070 -3.4916 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2644 -1.8462 3.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7557 -3.1978 4.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 -4.2871 4.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7832 -0.9164 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5508 -0.1604 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6648 -2.6252 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 -3.4790 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 -1.3834 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 -3.0794 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 29 1 0 4 5 1 0 4 30 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 34 1 0 12 35 1 0 13 14 1 0 13 36 1 0 13 37 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 38 1 0 16 17 1 0 17 18 1 0 17 23 1 0 18 19 1 0 19 20 1 0 19 39 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 24 1 0 23 43 1 0 24 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 8.716038 -2.781970 1.019646 0 M V30 2 C 8.892182 -4.185833 1.545749 0 VAL=3 M V30 3 C 9.764816 -5.053479 0.892067 0 VAL=3 M V30 4 C 9.981321 -6.337937 1.367309 0 VAL=3 M V30 5 C 9.322047 -6.794489 2.502697 0 VAL=3 M V30 6 C 9.608677 -8.231832 3.067670 0 VAL=3 M V30 7 O 8.820582 -8.619785 3.944490 0 VAL=1 M V30 8 O 10.601133 -8.791147 2.574450 0 VAL=1 M V30 9 C 8.436622 -5.934897 3.142203 0 VAL=3 M V30 10 C 8.223788 -4.635549 2.690390 0 VAL=3 M V30 11 C 7.258248 -3.746861 3.445019 0 M V30 12 C 5.858962 -3.800032 2.814103 0 M V30 13 C 4.893514 -2.874286 3.557958 0 M V30 14 N 3.591549 -2.894432 2.904460 0 M V30 15 C 2.554701 -3.690898 3.246485 0 VAL=3 M V30 16 N 1.582769 -3.608653 2.355240 0 VAL=2 M V30 17 C 2.009618 -2.712729 1.397268 0 VAL=3 M V30 18 C 3.271054 -2.293986 1.713980 0 VAL=3 M V30 19 N 4.105804 -1.430422 1.035556 0 M V30 20 C 3.901257 -0.994150 -0.261209 0 VAL=3 M V30 21 N 3.119288 -1.415676 -1.168363 0 VAL=2 M V30 22 C 2.239075 -2.557985 -1.045793 0 M V30 23 C 1.262832 -2.407082 0.142089 0 M V30 24 O 0.183091 -3.345073 0.019344 0 M V30 25 Li 0.205909 -4.424714 1.429283 0 VAL=-1 M V30 26 H 9.275085 -2.648086 0.092844 0 M V30 27 H 9.077323 -2.046709 1.742717 0 M V30 28 H 7.665777 -2.563603 0.813121 0 M V30 29 H 10.286889 -4.712572 0.002717 0 M V30 30 H 10.683491 -6.994501 0.862317 0 M V30 31 H 7.917550 -6.289821 4.029624 0 M V30 32 H 7.610029 -2.709352 3.453397 0 M V30 33 H 7.189410 -4.080673 4.485864 0 M V30 34 H 5.474536 -4.824020 2.841565 0 M V30 35 H 5.907048 -3.491649 1.765348 0 M V30 36 H 5.264353 -1.846187 3.566218 0 M V30 37 H 4.755702 -3.197752 4.592133 0 M V30 38 H 2.520716 -4.287129 4.145426 0 M V30 39 H 4.783161 -0.916359 1.580660 0 M V30 40 H 4.550761 -0.160432 -0.521250 0 M V30 41 H 1.664781 -2.625243 -1.975705 0 M V30 42 H 2.823936 -3.479020 -0.927854 0 M V30 43 H 0.849506 -1.383381 0.151773 0 M V30 44 H -0.386613 -3.079407 -0.716606 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 1 27 M V30 4 1 1 28 M V30 5 1 2 3 M V30 6 1 2 10 M V30 7 1 3 4 M V30 8 1 3 29 M V30 9 1 4 5 M V30 10 1 4 30 M V30 11 1 5 6 M V30 12 1 5 9 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 9 10 M V30 16 1 9 31 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 11 32 M V30 20 1 11 33 M V30 21 1 12 13 M V30 22 1 12 34 M V30 23 1 12 35 M V30 24 1 13 14 M V30 25 1 13 36 M V30 26 1 13 37 M V30 27 1 14 15 M V30 28 1 14 18 M V30 29 1 15 16 M V30 30 1 15 38 M V30 31 1 16 17 M V30 32 1 17 18 M V30 33 1 17 23 M V30 34 1 18 19 M V30 35 1 19 20 M V30 36 1 19 39 M V30 37 1 20 21 M V30 38 1 20 40 M V30 39 1 21 22 M V30 40 1 22 23 M V30 41 1 22 41 M V30 42 1 22 42 M V30 43 1 23 24 M V30 44 1 23 43 M V30 45 1 24 44 M V30 END BOND M V30 END CTAB M END [\V3000]

9e9ff70c5e2e70ead42b481ff2dffce0aacb3e8c20422274d628e1e3762f6be2

[H]OC1([H])C2NC([H])N(C([H])([H])C([H])([H])C([H])([H])C3C([H])C(C(O)O)C([H])C([H])C3C([H])([H])[H])C2N([H])C([H])NC1([H])[H].[Li]

[XYZ] 44 Li1 H19 C17 N4 O3 C 7.508 -3.044 0.859 C 8.082 -4.294 1.485 C 9.458 -4.514 1.456 C 10.004 -5.670 1.994 C 9.191 -6.628 2.585 C 9.787 -7.970 3.157 O 8.935 -8.768 3.571 O 11.018 -8.053 3.101 C 7.822 -6.406 2.626 C 7.256 -5.257 2.082 C 5.756 -5.080 2.171 C 5.408 -4.310 3.441 C 3.929 -3.937 3.595 N 3.572 -2.918 2.638 C 3.985 -1.607 2.717 N 3.656 -0.946 1.646 C 3.032 -1.828 0.802 C 2.966 -3.059 1.406 N 2.449 -4.267 0.972 C 1.876 -4.455 -0.279 N 1.301 -3.619 -1.037 C 1.095 -2.234 -0.666 C 2.442 -1.480 -0.534 O 2.257 -0.084 -0.617 Li 5.621 -3.135 5.161 H 8.293 -2.448 0.395 H 7.010 -2.418 1.608 H 6.777 -3.299 0.090 H 10.103 -3.771 0.994 H 11.078 -5.843 1.955 H 7.182 -7.162 3.075 H 5.261 -6.054 2.200 H 5.368 -4.519 1.316 H 5.984 -3.353 3.451 H 5.722 -4.884 4.341 H 3.794 -3.508 4.621 H 3.271 -4.801 3.491 H 4.473 -1.185 3.596 H 2.816 -5.106 1.400 H 1.916 -5.491 -0.613 H 0.498 -1.776 -1.458 H 0.535 -2.169 0.273 H 3.115 -1.823 -1.340 H 1.939 0.184 -1.491[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 7.5079 -3.0436 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0822 -4.2945 1.4850 C 0 0 0 0 0 3 0 0 0 0 0 0 9.4579 -4.5138 1.4562 C 0 0 0 0 0 3 0 0 0 0 0 0 10.0039 -5.6701 1.9943 C 0 0 0 0 0 3 0 0 0 0 0 0 9.1915 -6.6283 2.5850 C 0 0 0 0 0 3 0 0 0 0 0 0 9.7871 -7.9703 3.1570 C 0 0 0 0 0 3 0 0 0 0 0 0 8.9351 -8.7678 3.5712 O 0 0 0 0 0 1 0 0 0 0 0 0 11.0183 -8.0534 3.1009 O 0 0 0 0 0 1 0 0 0 0 0 0 7.8221 -6.4059 2.6259 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2557 -5.2571 2.0815 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7561 -5.0796 2.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4079 -4.3102 3.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9286 -3.9373 3.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.9176 2.6378 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9845 -1.6073 2.7171 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6555 -0.9464 1.6457 N 0 0 0 0 0 2 0 0 0 0 0 0 3.0323 -1.8279 0.8016 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9663 -3.0590 1.4055 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4487 -4.2669 0.9720 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8756 -4.4551 -0.2792 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3012 -3.6192 -1.0368 N 0 0 0 0 0 2 0 0 0 0 0 0 1.0947 -2.2338 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4421 -1.4802 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 -0.0837 -0.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6206 -3.1348 5.1608 Li 0 0 0 0 0 15 0 0 0 0 0 0 8.2932 -2.4477 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0096 -2.4178 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7771 -3.2994 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1034 -3.7710 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0778 -5.8430 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1824 -7.1618 3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2613 -6.0543 2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3685 -4.5188 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9844 -3.3535 3.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 -4.8837 4.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7938 -3.5076 4.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2707 -4.8010 3.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4732 -1.1848 3.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8162 -5.1055 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 -5.4913 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -1.7765 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 -2.1688 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 -1.8231 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 0.1839 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 3 1 0 2 10 1 0 3 4 1 0 3 29 1 0 4 5 1 0 4 30 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 9 10 1 0 9 31 1 0 10 11 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 34 1 0 12 35 1 0 13 14 1 0 13 36 1 0 13 37 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 38 1 0 16 17 1 0 17 18 1 0 17 23 1 0 18 19 1 0 19 20 1 0 19 39 1 0 20 21 1 0 20 40 1 0 21 22 1 0 22 23 1 0 22 41 1 0 22 42 1 0 23 24 1 0 23 43 1 0 24 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 7.507919 -3.043622 0.859400 0 M V30 2 C 8.082224 -4.294450 1.485020 0 VAL=3 M V30 3 C 9.457858 -4.513793 1.456175 0 VAL=3 M V30 4 C 10.003927 -5.670107 1.994348 0 VAL=3 M V30 5 C 9.191461 -6.628296 2.585028 0 VAL=3 M V30 6 C 9.787060 -7.970334 3.157015 0 VAL=3 M V30 7 O 8.935147 -8.767837 3.571247 0 VAL=1 M V30 8 O 11.018308 -8.053418 3.100931 0 VAL=1 M V30 9 C 7.822073 -6.405881 2.625888 0 VAL=3 M V30 10 C 7.255743 -5.257090 2.081538 0 VAL=3 M V30 11 C 5.756129 -5.079642 2.170812 0 M V30 12 C 5.407903 -4.310159 3.441263 0 M V30 13 C 3.928648 -3.937282 3.595290 0 M V30 14 N 3.572153 -2.917556 2.637809 0 M V30 15 C 3.984523 -1.607333 2.717118 0 VAL=3 M V30 16 N 3.655530 -0.946428 1.645718 0 VAL=2 M V30 17 C 3.032288 -1.827932 0.801623 0 VAL=3 M V30 18 C 2.966273 -3.058984 1.405520 0 VAL=3 M V30 19 N 2.448714 -4.266949 0.971999 0 M V30 20 C 1.875606 -4.455073 -0.279220 0 VAL=3 M V30 21 N 1.301190 -3.619184 -1.036798 0 VAL=2 M V30 22 C 1.094690 -2.233777 -0.665654 0 M V30 23 C 2.442131 -1.480219 -0.534237 0 M V30 24 O 2.256796 -0.083744 -0.616512 0 M V30 25 Li 5.620580 -3.134802 5.160770 0 VAL=-1 M V30 26 H 8.293244 -2.447706 0.394501 0 M V30 27 H 7.009634 -2.417810 1.608275 0 M V30 28 H 6.777137 -3.299367 0.089779 0 M V30 29 H 10.103358 -3.770969 0.993745 0 M V30 30 H 11.077835 -5.842992 1.955084 0 M V30 31 H 7.182381 -7.161751 3.075108 0 M V30 32 H 5.261283 -6.054258 2.200411 0 M V30 33 H 5.368463 -4.518837 1.315677 0 M V30 34 H 5.984377 -3.353491 3.450797 0 M V30 35 H 5.721796 -4.883650 4.340876 0 M V30 36 H 3.793760 -3.507587 4.621312 0 M V30 37 H 3.270666 -4.800997 3.491116 0 M V30 38 H 4.473238 -1.184839 3.595591 0 M V30 39 H 2.816179 -5.105517 1.400015 0 M V30 40 H 1.916233 -5.491259 -0.612714 0 M V30 41 H 0.498204 -1.776451 -1.457954 0 M V30 42 H 0.535123 -2.168827 0.272944 0 M V30 43 H 3.114985 -1.823114 -1.340076 0 M V30 44 H 1.939007 0.183863 -1.490599 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 1 27 M V30 4 1 1 28 M V30 5 1 2 3 M V30 6 1 2 10 M V30 7 1 3 4 M V30 8 1 3 29 M V30 9 1 4 5 M V30 10 1 4 30 M V30 11 1 5 6 M V30 12 1 5 9 M V30 13 1 6 7 M V30 14 1 6 8 M V30 15 1 9 10 M V30 16 1 9 31 M V30 17 1 10 11 M V30 18 1 11 12 M V30 19 1 11 32 M V30 20 1 11 33 M V30 21 1 12 13 M V30 22 1 12 34 M V30 23 1 12 35 M V30 24 1 13 14 M V30 25 1 13 36 M V30 26 1 13 37 M V30 27 1 14 15 M V30 28 1 14 18 M V30 29 1 15 16 M V30 30 1 15 38 M V30 31 1 16 17 M V30 32 1 17 18 M V30 33 1 17 23 M V30 34 1 18 19 M V30 35 1 19 20 M V30 36 1 19 39 M V30 37 1 20 21 M V30 38 1 20 40 M V30 39 1 21 22 M V30 40 1 22 23 M V30 41 1 22 41 M V30 42 1 22 42 M V30 43 1 23 24 M V30 44 1 23 43 M V30 45 1 24 44 M V30 END BOND M V30 END CTAB M END [\V3000]

c5bb21c6ab3f00ba0c52bf7352bc83354956d1bcf47b63177ac416695b7a3864

[H]C1C([H])C(N([H])C(O)NS(O)(O)C2SC(C([H])([H])C([H])([H])[H])C([H])C2[H])C([H])C([H])C1Cl.[K]

[XYZ] 34 K1 H12 C13 S2 N2 Cl1 O3 C 0.042 2.665 2.755 C 0.927 1.453 2.505 C 2.356 1.860 2.620 C 3.198 1.913 1.532 C 4.422 2.534 1.838 C 4.456 2.938 3.158 S 5.615 4.169 3.719 O 5.147 4.708 4.969 O 6.963 3.718 3.598 N 5.332 5.244 2.489 C 4.044 5.625 2.265 O 3.572 5.749 1.157 N 3.286 5.793 3.402 C 1.904 5.909 3.454 C 1.148 6.333 2.369 C -0.233 6.373 2.462 C -0.864 6.022 3.644 Cl -2.603 6.080 3.757 C -0.111 5.618 4.737 C 1.265 5.554 4.639 S 3.023 2.560 4.031 K 0.845 3.205 0.290 H -0.924 2.539 2.251 H 0.547 3.548 2.336 H -0.092 2.811 3.827 H 0.752 1.117 1.468 H 0.668 0.665 3.213 H 2.901 1.571 0.534 H 5.223 2.719 1.134 H 3.738 5.536 4.279 H 1.636 6.628 1.439 H -0.821 6.688 1.600 H -0.605 5.335 5.661 H 1.864 5.206 5.474[\XYZ]

[V2000] ChemNLP 3D 34 34 0 0 0 0 0 0 0 0999 V2000 0.0421 2.6654 2.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 1.4529 2.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 1.8595 2.6200 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1983 1.9127 1.5324 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4216 2.5337 1.8381 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4558 2.9382 3.1579 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6152 4.1692 3.7190 S 0 0 0 0 0 4 0 0 0 0 0 0 5.1473 4.7081 4.9690 O 0 0 0 0 0 1 0 0 0 0 0 0 6.9628 3.7185 3.5977 O 0 0 0 0 0 1 0 0 0 0 0 0 5.3321 5.2442 2.4887 N 0 0 0 0 0 2 0 0 0 0 0 0 4.0443 5.6252 2.2646 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5723 5.7490 1.1569 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2855 5.7926 3.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 5.9092 3.4545 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1483 6.3330 2.3685 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2329 6.3734 2.4617 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8644 6.0222 3.6438 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6034 6.0798 3.7568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1113 5.6184 4.7375 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2649 5.5539 4.6393 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0235 2.5600 4.0307 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 3.2050 0.2904 K 0 0 0 0 0 15 0 0 0 0 0 0 -0.9242 2.5392 2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 3.5485 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0919 2.8108 3.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 1.1167 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6675 0.6647 3.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9012 1.5706 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2226 2.7188 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7382 5.5362 4.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 6.6284 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8214 6.6880 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 5.3348 5.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 5.2058 5.4744 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 3 21 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 21 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 30 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 31 1 0 16 17 1 0 16 32 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 33 1 0 20 34 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 34 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.042144 2.665430 2.755187 0 M V30 2 C 0.927066 1.452940 2.505043 0 M V30 3 C 2.355947 1.859501 2.619987 0 VAL=3 M V30 4 C 3.198317 1.912709 1.532369 0 VAL=3 M V30 5 C 4.421590 2.533728 1.838106 0 VAL=3 M V30 6 C 4.455813 2.938152 3.157882 0 VAL=3 M V30 7 S 5.615171 4.169245 3.719002 0 VAL=4 M V30 8 O 5.147320 4.708137 4.969016 0 VAL=1 M V30 9 O 6.962811 3.718492 3.597718 0 VAL=1 M V30 10 N 5.332093 5.244234 2.488702 0 VAL=2 M V30 11 C 4.044337 5.625173 2.264631 0 VAL=3 M V30 12 O 3.572335 5.748957 1.156911 0 VAL=1 M V30 13 N 3.285524 5.792562 3.402019 0 M V30 14 C 1.904191 5.909155 3.454477 0 VAL=3 M V30 15 C 1.148315 6.332976 2.368533 0 VAL=3 M V30 16 C -0.232864 6.373397 2.461668 0 VAL=3 M V30 17 C -0.864388 6.022203 3.643822 0 VAL=3 M V30 18 Cl -2.603370 6.079828 3.756774 0 M V30 19 C -0.111270 5.618372 4.737454 0 VAL=3 M V30 20 C 1.264932 5.553855 4.639297 0 VAL=3 M V30 21 S 3.023470 2.559956 4.030740 0 M V30 22 K 0.844546 3.205043 0.290434 0 VAL=-1 M V30 23 H -0.924169 2.539246 2.250994 0 M V30 24 H 0.547459 3.548453 2.335987 0 M V30 25 H -0.091938 2.810810 3.826851 0 M V30 26 H 0.751708 1.116744 1.468386 0 M V30 27 H 0.667550 0.664699 3.212598 0 M V30 28 H 2.901172 1.570564 0.534292 0 M V30 29 H 5.222648 2.718814 1.133840 0 M V30 30 H 3.738215 5.536185 4.279042 0 M V30 31 H 1.635767 6.628353 1.439030 0 M V30 32 H -0.821374 6.688026 1.599517 0 M V30 33 H -0.604598 5.334785 5.660510 0 M V30 34 H 1.863550 5.205806 5.474422 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 3 21 M V30 10 1 4 5 M V30 11 1 4 28 M V30 12 1 5 6 M V30 13 1 5 29 M V30 14 1 6 7 M V30 15 1 6 21 M V30 16 1 7 8 M V30 17 1 7 9 M V30 18 1 7 10 M V30 19 1 10 11 M V30 20 1 11 12 M V30 21 1 11 13 M V30 22 1 13 14 M V30 23 1 13 30 M V30 24 1 14 15 M V30 25 1 14 20 M V30 26 1 15 16 M V30 27 1 15 31 M V30 28 1 16 17 M V30 29 1 16 32 M V30 30 1 17 18 M V30 31 1 17 19 M V30 32 1 19 20 M V30 33 1 19 33 M V30 34 1 20 34 M V30 END BOND M V30 END CTAB M END [\V3000]

44f761141dbb9df912c9dd962b8e83c2a3062642b5b1223b29061bda93badcc7

[H]C1C([H])C(N([H])C23(O)NS2(O)(C2SC(C([H])([H])C([H])([H])([H])[K])C([H])C2[H])O3)C([H])C([H])C1Cl

[XYZ] 34 K1 H12 C13 S2 N2 Cl1 O3 C 5.254 -1.004 -0.011 C 4.287 -1.030 1.159 C 4.001 0.356 1.629 C 3.096 1.177 0.982 C 3.033 2.454 1.556 C 3.910 2.552 2.623 S 4.065 4.022 3.566 O 2.631 4.483 3.928 O 5.066 4.010 4.543 N 4.029 5.234 2.415 C 2.636 5.471 2.818 O 1.722 5.221 1.965 N 2.582 6.773 3.442 C 1.431 7.305 4.005 C 0.162 6.904 3.601 C -0.960 7.486 4.165 C -0.828 8.474 5.127 Cl -2.248 9.206 5.832 C 0.435 8.882 5.528 C 1.558 8.299 4.971 S 4.794 1.111 2.936 K 3.078 -1.364 -1.389 H 5.301 -2.002 -0.474 H 6.241 -0.698 0.336 H 4.882 -0.281 -0.759 H 4.716 -1.629 1.962 H 3.346 -1.483 0.793 H 2.508 0.830 0.117 H 2.396 3.267 1.232 H 3.442 7.070 3.873 H 0.053 6.137 2.842 H -1.947 7.168 3.848 H 0.542 9.655 6.280 H 2.549 8.611 5.280[\XYZ]

[V2000] ChemNLP 3D 34 37 0 0 0 0 0 0 0 0999 V2000 5.2544 -1.0038 -0.0114 C 0 0 0 0 0 5 0 0 0 0 0 0 4.2865 -1.0296 1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 0.3561 1.6288 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0958 1.1767 0.9818 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0334 2.4543 1.5560 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9096 2.5524 2.6228 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0650 4.0222 3.5664 S 0 0 0 0 0 5 0 0 0 0 0 0 2.6309 4.4827 3.9277 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0659 4.0104 4.5427 O 0 0 0 0 0 1 0 0 0 0 0 0 4.0285 5.2339 2.4150 N 0 0 0 0 0 2 0 0 0 0 0 0 2.6364 5.4708 2.8177 C 0 0 0 0 0 5 0 0 0 0 0 0 1.7225 5.2212 1.9654 O 0 0 0 0 0 1 0 0 0 0 0 0 2.5817 6.7733 3.4417 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4307 7.3055 4.0046 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1618 6.9039 3.6007 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9601 7.4862 4.1647 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8281 8.4743 5.1274 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2477 9.2057 5.8320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4353 8.8822 5.5282 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5583 8.2990 4.9714 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7940 1.1113 2.9359 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 -1.3645 -1.3887 K 0 0 0 0 0 1 0 0 0 0 0 0 5.3006 -2.0016 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2415 -0.6982 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8822 -0.2813 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7155 -1.6293 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3464 -1.4829 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 0.8301 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 3.2667 1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4424 7.0696 3.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 6.1373 2.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 7.1679 3.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 9.6554 6.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 8.6110 5.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 2 26 1 0 2 27 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 28 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 21 1 0 7 8 1 0 7 9 1 0 7 10 1 0 7 11 1 0 8 11 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 30 1 0 14 15 1 0 14 20 1 0 15 16 1 0 15 31 1 0 16 17 1 0 16 32 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 33 1 0 20 34 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 34 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 5.254373 -1.003817 -0.011380 0 VAL=5 M V30 2 C 4.286527 -1.029590 1.159011 0 M V30 3 C 4.000975 0.356124 1.628761 0 VAL=3 M V30 4 C 3.095794 1.176694 0.981849 0 VAL=3 M V30 5 C 3.033385 2.454252 1.555978 0 VAL=3 M V30 6 C 3.909583 2.552386 2.622780 0 VAL=3 M V30 7 S 4.064959 4.022194 3.566387 0 VAL=5 M V30 8 O 2.630919 4.482684 3.927707 0 M V30 9 O 5.065866 4.010410 4.542703 0 VAL=1 M V30 10 N 4.028544 5.233936 2.415025 0 VAL=2 M V30 11 C 2.636370 5.470775 2.817655 0 VAL=5 M V30 12 O 1.722456 5.221178 1.965399 0 VAL=1 M V30 13 N 2.581694 6.773307 3.441678 0 M V30 14 C 1.430683 7.305495 4.004649 0 VAL=3 M V30 15 C 0.161829 6.903872 3.600723 0 VAL=3 M V30 16 C -0.960117 7.486209 4.164716 0 VAL=3 M V30 17 C -0.828106 8.474292 5.127422 0 VAL=3 M V30 18 Cl -2.247670 9.205687 5.831982 0 M V30 19 C 0.435330 8.882165 5.528170 0 VAL=3 M V30 20 C 1.558262 8.299014 4.971363 0 VAL=3 M V30 21 S 4.793981 1.111254 2.935934 0 M V30 22 K 3.078394 -1.364479 -1.388740 0 VAL=1 M V30 23 H 5.300572 -2.001620 -0.473897 0 M V30 24 H 6.241487 -0.698164 0.336021 0 M V30 25 H 4.882174 -0.281298 -0.758763 0 M V30 26 H 4.715504 -1.629308 1.962042 0 M V30 27 H 3.346379 -1.482902 0.793456 0 M V30 28 H 2.507694 0.830082 0.116545 0 M V30 29 H 2.395994 3.266725 1.232427 0 M V30 30 H 3.442417 7.069600 3.873452 0 M V30 31 H 0.052771 6.137326 2.842132 0 M V30 32 H -1.946953 7.167895 3.848355 0 M V30 33 H 0.541593 9.655402 6.280472 0 M V30 34 H 2.549374 8.611029 5.280465 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 1 25 M V30 6 1 2 3 M V30 7 1 2 26 M V30 8 1 2 27 M V30 9 1 3 4 M V30 10 1 3 21 M V30 11 1 4 5 M V30 12 1 4 28 M V30 13 1 5 6 M V30 14 1 5 29 M V30 15 1 6 7 M V30 16 1 6 21 M V30 17 1 7 8 M V30 18 1 7 9 M V30 19 1 7 10 M V30 20 1 7 11 M V30 21 1 8 11 M V30 22 1 10 11 M V30 23 1 11 12 M V30 24 1 11 13 M V30 25 1 13 14 M V30 26 1 13 30 M V30 27 1 14 15 M V30 28 1 14 20 M V30 29 1 15 16 M V30 30 1 15 31 M V30 31 1 16 17 M V30 32 1 16 32 M V30 33 1 17 18 M V30 34 1 17 19 M V30 35 1 19 20 M V30 36 1 19 33 M V30 37 1 20 34 M V30 END BOND M V30 END CTAB M END [\V3000]

2e569b2868666eee39108a341ddeb4ddbf9d6a2321bbdd2edc95f4d74910d20e

[H]OC1([H])C([H])(N2NC(C(O)N([H])[H])NC2[H])OC([H])(C([H])([H])OP(O)(O[H])O[Li])C1([H])O[H]

[XYZ] 34 Li1 P1 H12 C8 N4 O8 N 0.816 -1.612 2.659 C 1.590 -2.082 1.674 O 1.181 -2.824 0.783 C 3.000 -1.669 1.696 N 3.769 -1.816 0.589 C 4.974 -1.480 0.998 N 4.925 -1.143 2.290 C 6.057 -0.958 3.213 O 7.185 -1.529 2.627 C 7.413 -2.849 3.137 C 6.746 -3.924 2.258 O 5.402 -4.091 2.648 P 4.224 -5.084 2.025 O 3.057 -4.938 2.917 O 4.068 -4.794 0.557 O 4.930 -6.554 2.126 C 6.851 -2.839 4.575 O 7.864 -2.524 5.509 C 5.788 -1.707 4.553 O 5.891 -0.850 5.645 N 3.677 -1.252 2.746 Li 2.848 -3.555 0.326 H -0.146 -1.903 2.726 H 1.209 -1.041 3.387 H 5.871 -1.448 0.401 H 6.220 0.118 3.365 H 8.499 -3.000 3.141 H 7.290 -4.872 2.374 H 6.809 -3.615 1.205 H 4.720 -7.155 2.842 H 6.383 -3.799 4.813 H 8.040 -3.247 6.132 H 4.777 -2.133 4.533 H 6.801 -0.895 5.995[\XYZ]

[V2000] ChemNLP 3D 34 35 0 0 0 0 0 0 0 0999 V2000 0.8163 -1.6120 2.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 -2.0820 1.6741 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1814 -2.8236 0.7829 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0001 -1.6686 1.6955 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7694 -1.8164 0.5893 N 0 0 0 0 0 2 0 0 0 0 0 0 4.9742 -1.4804 0.9978 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9254 -1.1425 2.2898 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0572 -0.9584 3.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1853 -1.5288 2.6273 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4131 -2.8487 3.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7456 -3.9237 2.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4020 -4.0910 2.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2245 -5.0836 2.0249 P 0 0 0 0 0 4 0 0 0 0 0 0 3.0566 -4.9379 2.9173 O 0 0 0 0 0 1 0 0 0 0 0 0 4.0678 -4.7936 0.5565 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9303 -6.5542 2.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 -2.8386 4.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8644 -2.5241 5.5092 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7883 -1.7071 4.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8910 -0.8496 5.6452 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 -1.2521 2.7459 N 0 0 0 0 0 2 0 0 0 0 0 0 2.8476 -3.5550 0.3263 Li 0 0 0 0 0 1 0 0 0 0 0 0 -0.1459 -1.9029 2.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -1.0410 3.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 -1.4482 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2201 0.1180 3.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4994 -3.0001 3.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2897 -4.8716 2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8094 -3.6148 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7198 -7.1546 2.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3827 -3.7994 4.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0399 -3.2466 6.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7768 -2.1328 4.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8011 -0.8949 5.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 21 1 0 5 6 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 21 1 0 8 9 1 0 8 19 1 0 8 26 1 0 9 10 1 0 10 11 1 0 10 17 1 0 10 27 1 0 11 12 1 0 11 28 1 0 11 29 1 0 12 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 15 22 1 0 16 30 1 0 17 18 1 0 17 19 1 0 17 31 1 0 18 32 1 0 19 20 1 0 19 33 1 0 20 34 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 34 35 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.816349 -1.611994 2.659031 0 M V30 2 C 1.589676 -2.081999 1.674050 0 VAL=3 M V30 3 O 1.181420 -2.823556 0.782901 0 VAL=1 M V30 4 C 3.000146 -1.668584 1.695530 0 VAL=3 M V30 5 N 3.769384 -1.816406 0.589316 0 VAL=2 M V30 6 C 4.974244 -1.480440 0.997784 0 VAL=3 M V30 7 N 4.925418 -1.142505 2.289790 0 M V30 8 C 6.057187 -0.958372 3.213175 0 M V30 9 O 7.185289 -1.528780 2.627298 0 M V30 10 C 7.413056 -2.848655 3.136815 0 M V30 11 C 6.745575 -3.923734 2.257709 0 M V30 12 O 5.401965 -4.091044 2.647811 0 M V30 13 P 4.224464 -5.083589 2.024885 0 VAL=4 M V30 14 O 3.056618 -4.937865 2.917330 0 VAL=1 M V30 15 O 4.067829 -4.793628 0.556503 0 M V30 16 O 4.930307 -6.554173 2.126142 0 M V30 17 C 6.851340 -2.838554 4.574713 0 M V30 18 O 7.864423 -2.524051 5.509248 0 M V30 19 C 5.788345 -1.707090 4.553015 0 M V30 20 O 5.891045 -0.849551 5.645206 0 M V30 21 N 3.677006 -1.252096 2.745894 0 VAL=2 M V30 22 Li 2.847577 -3.555048 0.326312 0 VAL=1 M V30 23 H -0.145905 -1.902874 2.726362 0 M V30 24 H 1.209051 -1.040953 3.386925 0 M V30 25 H 5.870824 -1.448217 0.400686 0 M V30 26 H 6.220122 0.118041 3.365446 0 M V30 27 H 8.499430 -3.000087 3.140691 0 M V30 28 H 7.289712 -4.871616 2.373737 0 M V30 29 H 6.809371 -3.614801 1.205342 0 M V30 30 H 4.719807 -7.154554 2.841623 0 M V30 31 H 6.382731 -3.799433 4.813408 0 M V30 32 H 8.039909 -3.246605 6.131897 0 M V30 33 H 4.776821 -2.132843 4.533458 0 M V30 34 H 6.801065 -0.894943 5.994668 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 2 3 M V30 5 1 2 4 M V30 6 1 4 5 M V30 7 1 4 21 M V30 8 1 5 6 M V30 9 1 6 7 M V30 10 1 6 25 M V30 11 1 7 8 M V30 12 1 7 21 M V30 13 1 8 9 M V30 14 1 8 19 M V30 15 1 8 26 M V30 16 1 9 10 M V30 17 1 10 11 M V30 18 1 10 17 M V30 19 1 10 27 M V30 20 1 11 12 M V30 21 1 11 28 M V30 22 1 11 29 M V30 23 1 12 13 M V30 24 1 13 14 M V30 25 1 13 15 M V30 26 1 13 16 M V30 27 1 15 22 M V30 28 1 16 30 M V30 29 1 17 18 M V30 30 1 17 19 M V30 31 1 17 31 M V30 32 1 18 32 M V30 33 1 19 20 M V30 34 1 19 33 M V30 35 1 20 34 M V30 END BOND M V30 END CTAB M END [\V3000]

95b2e7c04c5d99d66d5ed8372e483d4c4aca5850792d3af7cd12ea9b48208075

[H]OC1([H])C([H])(N2NC(C(O)N([H])[H])NC2[H])OC([H])(C([H])([H])OP(O)(O[H])O[Li])C1([H])O[H]

[XYZ] 34 Li1 P1 H12 C8 N4 O8 N 0.992 -1.234 3.288 C 1.569 -1.904 2.286 O 0.986 -2.752 1.616 C 2.991 -1.621 2.015 N 3.544 -2.047 0.856 C 4.822 -1.774 0.993 N 5.024 -1.179 2.175 C 6.330 -1.022 2.844 O 6.989 -2.241 2.775 C 6.551 -3.097 3.830 C 5.447 -4.074 3.362 O 5.768 -4.589 2.097 P 4.831 -5.402 1.012 O 3.385 -5.055 1.297 O 5.388 -5.178 -0.339 O 5.059 -6.952 1.493 C 6.044 -2.147 4.960 O 6.777 -2.259 6.141 C 6.146 -0.720 4.336 O 7.311 -0.052 4.756 N 3.867 -1.094 2.848 Li 2.440 -3.679 0.909 H 0.020 -1.392 3.505 H 1.499 -0.545 3.815 H 5.603 -1.969 0.275 H 6.920 -0.267 2.314 H 7.431 -3.668 4.159 H 4.478 -3.549 3.324 H 5.366 -4.881 4.102 H 5.411 -7.599 0.884 H 4.999 -2.366 5.210 H 7.687 -1.945 6.012 H 5.249 -0.116 4.532 H 7.171 0.463 5.563[\XYZ]

[V2000] ChemNLP 3D 34 35 0 0 0 0 0 0 0 0999 V2000 0.9924 -1.2338 3.2884 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -1.9045 2.2861 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9858 -2.7521 1.6159 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9905 -1.6211 2.0154 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5442 -2.0472 0.8564 N 0 0 0 0 0 2 0 0 0 0 0 0 4.8216 -1.7739 0.9926 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0243 -1.1788 2.1749 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3297 -1.0221 2.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9886 -2.2410 2.7753 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5506 -3.0967 3.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4469 -4.0740 3.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7682 -4.5889 2.0974 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8311 -5.4017 1.0119 P 0 0 0 0 0 4 0 0 0 0 0 0 3.3848 -5.0547 1.2966 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3881 -5.1781 -0.3388 O 0 0 0 0 0 1 0 0 0 0 0 0 5.0588 -6.9515 1.4929 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0442 -2.1471 4.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7765 -2.2586 6.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1459 -0.7203 4.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3106 -0.0524 4.7557 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8671 -1.0939 2.8480 N 0 0 0 0 0 2 0 0 0 0 0 0 2.4396 -3.6794 0.9089 Li 0 0 0 0 0 1 0 0 0 0 0 0 0.0203 -1.3924 3.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4988 -0.5455 3.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6026 -1.9686 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9202 -0.2668 2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4311 -3.6683 4.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4780 -3.5490 3.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3655 -4.8814 4.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4108 -7.5992 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9994 -2.3659 5.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6866 -1.9450 6.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2491 -0.1156 4.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1713 0.4630 5.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 21 1 0 5 6 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 21 1 0 8 9 1 0 8 19 1 0 8 26 1 0 9 10 1 0 10 11 1 0 10 17 1 0 10 27 1 0 11 12 1 0 11 28 1 0 11 29 1 0 12 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 14 22 1 0 16 30 1 0 17 18 1 0 17 19 1 0 17 31 1 0 18 32 1 0 19 20 1 0 19 33 1 0 20 34 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 34 35 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.992369 -1.233760 3.288435 0 M V30 2 C 1.569123 -1.904467 2.286063 0 VAL=3 M V30 3 O 0.985849 -2.752148 1.615934 0 VAL=1 M V30 4 C 2.990520 -1.621053 2.015421 0 VAL=3 M V30 5 N 3.544222 -2.047206 0.856360 0 VAL=2 M V30 6 C 4.821592 -1.773894 0.992596 0 VAL=3 M V30 7 N 5.024346 -1.178751 2.174920 0 M V30 8 C 6.329666 -1.022053 2.844105 0 M V30 9 O 6.988630 -2.241037 2.775336 0 M V30 10 C 6.550579 -3.096675 3.830059 0 M V30 11 C 5.446887 -4.074039 3.362088 0 M V30 12 O 5.768200 -4.588944 2.097443 0 M V30 13 P 4.831055 -5.401726 1.011942 0 VAL=4 M V30 14 O 3.384764 -5.054687 1.296566 0 M V30 15 O 5.388125 -5.178061 -0.338836 0 VAL=1 M V30 16 O 5.058795 -6.951526 1.492924 0 M V30 17 C 6.044151 -2.147075 4.959988 0 M V30 18 O 6.776500 -2.258589 6.140578 0 M V30 19 C 6.145940 -0.720289 4.335970 0 M V30 20 O 7.310578 -0.052399 4.755675 0 M V30 21 N 3.867138 -1.093886 2.848027 0 VAL=2 M V30 22 Li 2.439631 -3.679448 0.908862 0 VAL=1 M V30 23 H 0.020300 -1.392410 3.505066 0 M V30 24 H 1.498810 -0.545470 3.815195 0 M V30 25 H 5.602574 -1.968623 0.274604 0 M V30 26 H 6.920187 -0.266787 2.313662 0 M V30 27 H 7.431066 -3.668310 4.159273 0 M V30 28 H 4.478043 -3.548970 3.323748 0 M V30 29 H 5.365529 -4.881439 4.101933 0 M V30 30 H 5.410775 -7.599151 0.884438 0 M V30 31 H 4.999406 -2.365892 5.209652 0 M V30 32 H 7.686576 -1.944983 6.011808 0 M V30 33 H 5.249096 -0.115605 4.531984 0 M V30 34 H 7.171266 0.462983 5.563336 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 2 3 M V30 5 1 2 4 M V30 6 1 4 5 M V30 7 1 4 21 M V30 8 1 5 6 M V30 9 1 6 7 M V30 10 1 6 25 M V30 11 1 7 8 M V30 12 1 7 21 M V30 13 1 8 9 M V30 14 1 8 19 M V30 15 1 8 26 M V30 16 1 9 10 M V30 17 1 10 11 M V30 18 1 10 17 M V30 19 1 10 27 M V30 20 1 11 12 M V30 21 1 11 28 M V30 22 1 11 29 M V30 23 1 12 13 M V30 24 1 13 14 M V30 25 1 13 15 M V30 26 1 13 16 M V30 27 1 14 22 M V30 28 1 16 30 M V30 29 1 17 18 M V30 30 1 17 19 M V30 31 1 17 31 M V30 32 1 18 32 M V30 33 1 19 20 M V30 34 1 19 33 M V30 35 1 20 34 M V30 END BOND M V30 END CTAB M END [\V3000]

1fadde5639c7a464c422f4bb0f68e3d2820d224b9af4e2a21074cfaeb99a6c9c

[H]OC1([H])C([H])(N2NC(C(O)N([H])[H])NC2[H])OC([H])(C([H])([H])OP(O)(O)O[H])C1([H])O[H].[Li]

[XYZ] 34 Li1 P1 H12 C8 N4 O8 N 0.371 0.057 2.182 C 1.239 -0.992 1.821 O 0.875 -1.923 1.163 C 2.635 -0.717 2.247 N 3.100 0.571 2.282 C 4.351 0.438 2.700 N 4.607 -0.848 2.916 C 5.867 -1.482 3.365 O 6.561 -1.944 2.258 C 6.655 -3.381 2.237 C 5.656 -3.951 1.215 O 5.977 -5.271 0.892 P 5.815 -6.631 1.868 O 4.682 -6.415 2.805 O 5.891 -7.806 0.973 O 7.230 -6.519 2.769 C 6.404 -3.833 3.687 O 7.618 -3.931 4.403 C 5.572 -2.689 4.301 O 5.921 -2.397 5.617 N 3.541 -1.589 2.616 Li 1.693 1.179 1.235 H -0.594 -0.238 2.059 H 0.522 0.347 3.142 H 5.054 1.246 2.848 H 6.438 -0.695 3.878 H 7.678 -3.629 1.928 H 5.722 -3.343 0.302 H 4.633 -3.866 1.616 H 7.975 -7.061 2.503 H 5.853 -4.777 3.734 H 7.996 -4.815 4.251 H 4.498 -2.924 4.263 H 6.801 -2.784 5.791[\XYZ]

[V2000] ChemNLP 3D 34 34 0 0 0 0 0 0 0 0999 V2000 0.3710 0.0568 2.1816 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2386 -0.9923 1.8214 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8747 -1.9232 1.1627 O 0 0 0 0 0 1 0 0 0 0 0 0 2.6346 -0.7167 2.2468 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0999 0.5709 2.2824 N 0 0 0 0 0 2 0 0 0 0 0 0 4.3514 0.4384 2.6997 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6068 -0.8480 2.9162 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -1.4815 3.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5612 -1.9442 2.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6552 -3.3806 2.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6558 -3.9512 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9770 -5.2708 0.8916 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8146 -6.6307 1.8676 P 0 0 0 0 0 4 0 0 0 0 0 0 4.6818 -6.4148 2.8053 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8908 -7.8059 0.9729 O 0 0 0 0 0 1 0 0 0 0 0 0 7.2299 -6.5186 2.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4037 -3.8328 3.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 -3.9314 4.4027 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5715 -2.6892 4.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 -2.3968 5.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5411 -1.5885 2.6162 N 0 0 0 0 0 2 0 0 0 0 0 0 1.6932 1.1793 1.2354 Li 0 0 0 0 0 15 0 0 0 0 0 0 -0.5944 -0.2377 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 0.3465 3.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0538 1.2459 2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4380 -0.6946 3.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6782 -3.6290 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7215 -3.3429 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 -3.8658 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9753 -7.0610 2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8528 -4.7770 3.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9961 -4.8147 4.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4983 -2.9239 4.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8010 -2.7837 5.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 21 1 0 5 6 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 21 1 0 8 9 1 0 8 19 1 0 8 26 1 0 9 10 1 0 10 11 1 0 10 17 1 0 10 27 1 0 11 12 1 0 11 28 1 0 11 29 1 0 12 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 16 30 1 0 17 18 1 0 17 19 1 0 17 31 1 0 18 32 1 0 19 20 1 0 19 33 1 0 20 34 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 34 34 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.371042 0.056790 2.181552 0 M V30 2 C 1.238591 -0.992292 1.821396 0 VAL=3 M V30 3 O 0.874719 -1.923193 1.162656 0 VAL=1 M V30 4 C 2.634556 -0.716703 2.246777 0 VAL=3 M V30 5 N 3.099930 0.570894 2.282385 0 VAL=2 M V30 6 C 4.351383 0.438444 2.699741 0 VAL=3 M V30 7 N 4.606828 -0.847962 2.916171 0 M V30 8 C 5.866677 -1.481505 3.364511 0 M V30 9 O 6.561155 -1.944168 2.257537 0 M V30 10 C 6.655199 -3.380625 2.237267 0 M V30 11 C 5.655806 -3.951167 1.214986 0 M V30 12 O 5.977014 -5.270751 0.891558 0 M V30 13 P 5.814596 -6.630711 1.867593 0 VAL=4 M V30 14 O 4.681803 -6.414825 2.805312 0 VAL=1 M V30 15 O 5.890767 -7.805895 0.972883 0 VAL=1 M V30 16 O 7.229914 -6.518616 2.769256 0 M V30 17 C 6.403728 -3.832789 3.686763 0 M V30 18 O 7.617684 -3.931379 4.402708 0 M V30 19 C 5.571513 -2.689174 4.300899 0 M V30 20 O 5.921495 -2.396834 5.616965 0 M V30 21 N 3.541088 -1.588511 2.616177 0 VAL=2 M V30 22 Li 1.693174 1.179261 1.235365 0 VAL=-1 M V30 23 H -0.594354 -0.237689 2.058603 0 M V30 24 H 0.522246 0.346549 3.142214 0 M V30 25 H 5.053759 1.245892 2.848004 0 M V30 26 H 6.438042 -0.694627 3.878057 0 M V30 27 H 7.678213 -3.628959 1.927751 0 M V30 28 H 5.721541 -3.342881 0.302428 0 M V30 29 H 4.633279 -3.865844 1.615810 0 M V30 30 H 7.975253 -7.060999 2.503098 0 M V30 31 H 5.852813 -4.776989 3.734217 0 M V30 32 H 7.996083 -4.814651 4.251101 0 M V30 33 H 4.498271 -2.923928 4.263277 0 M V30 34 H 6.801040 -2.783685 5.791168 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 2 3 M V30 5 1 2 4 M V30 6 1 4 5 M V30 7 1 4 21 M V30 8 1 5 6 M V30 9 1 6 7 M V30 10 1 6 25 M V30 11 1 7 8 M V30 12 1 7 21 M V30 13 1 8 9 M V30 14 1 8 19 M V30 15 1 8 26 M V30 16 1 9 10 M V30 17 1 10 11 M V30 18 1 10 17 M V30 19 1 10 27 M V30 20 1 11 12 M V30 21 1 11 28 M V30 22 1 11 29 M V30 23 1 12 13 M V30 24 1 13 14 M V30 25 1 13 15 M V30 26 1 13 16 M V30 27 1 16 30 M V30 28 1 17 18 M V30 29 1 17 19 M V30 30 1 17 31 M V30 31 1 18 32 M V30 32 1 19 20 M V30 33 1 19 33 M V30 34 1 20 34 M V30 END BOND M V30 END CTAB M END [\V3000]

5ffc99785098bad7a9e32685d8d6a81d7dd62b00fd4581f40c98ff225de8c978

[H]OC1([H])C([H])(N2NC(C(O)N([H])[H])NC2[H])OC([H])(C([H])([H])OP(O)(O)O[H])C1([H])O[H].[Li]

[XYZ] 34 Li1 P1 H12 C8 N4 O8 N 0.149 0.415 1.641 C 1.399 0.860 2.133 O 1.575 1.995 2.471 C 2.440 -0.189 2.076 N 2.404 -1.181 1.133 C 3.514 -1.873 1.362 N 4.159 -1.329 2.389 C 5.435 -1.709 3.011 O 6.036 -2.670 2.213 C 6.355 -3.866 2.955 C 5.337 -4.991 2.647 O 5.809 -5.842 1.661 P 7.045 -6.985 1.982 O 8.354 -6.360 1.644 O 6.789 -7.567 3.321 O 6.617 -8.073 0.834 C 6.323 -3.421 4.427 O 7.495 -2.738 4.825 C 5.208 -2.356 4.414 O 5.290 -1.442 5.454 N 3.506 -0.265 2.840 Li 1.021 -0.483 0.116 H -0.524 1.165 1.777 H -0.166 -0.401 2.158 H 3.852 -2.731 0.800 H 6.044 -0.792 3.074 H 7.352 -4.187 2.637 H 4.397 -4.529 2.307 H 5.122 -5.547 3.576 H 6.889 -7.936 -0.074 H 6.104 -4.253 5.113 H 8.268 -3.319 4.881 H 4.215 -2.824 4.440 H 6.221 -1.319 5.712[\XYZ]

[V2000] ChemNLP 3D 34 34 0 0 0 0 0 0 0 0999 V2000 0.1485 0.4150 1.6406 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 0.8602 2.1335 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5754 1.9950 2.4708 O 0 0 0 0 0 1 0 0 0 0 0 0 2.4400 -0.1891 2.0757 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4044 -1.1815 1.1329 N 0 0 0 0 0 2 0 0 0 0 0 0 3.5140 -1.8731 1.3619 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1587 -1.3289 2.3893 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4353 -1.7087 3.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0358 -2.6701 2.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 -3.8664 2.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3368 -4.9910 2.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8090 -5.8424 1.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0451 -6.9848 1.9822 P 0 0 0 0 0 4 0 0 0 0 0 0 8.3540 -6.3602 1.6441 O 0 0 0 0 0 1 0 0 0 0 0 0 6.7886 -7.5673 3.3210 O 0 0 0 0 0 1 0 0 0 0 0 0 6.6172 -8.0731 0.8338 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3230 -3.4209 4.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4949 -2.7383 4.8248 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2083 -2.3562 4.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2900 -1.4424 5.4543 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5055 -0.2647 2.8397 N 0 0 0 0 0 2 0 0 0 0 0 0 1.0205 -0.4828 0.1162 Li 0 0 0 0 0 15 0 0 0 0 0 0 -0.5242 1.1651 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1664 -0.4007 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8524 -2.7308 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0441 -0.7917 3.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3520 -4.1865 2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3969 -4.5285 2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1220 -5.5474 3.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8886 -7.9356 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1037 -4.2527 5.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2676 -3.3191 4.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2146 -2.8241 4.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2211 -1.3186 5.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 21 1 0 5 6 1 0 6 7 1 0 6 25 1 0 7 8 1 0 7 21 1 0 8 9 1 0 8 19 1 0 8 26 1 0 9 10 1 0 10 11 1 0 10 17 1 0 10 27 1 0 11 12 1 0 11 28 1 0 11 29 1 0 12 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 16 30 1 0 17 18 1 0 17 19 1 0 17 31 1 0 18 32 1 0 19 20 1 0 19 33 1 0 20 34 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 34 34 0 0 0 M V30 BEGIN ATOM M V30 1 N 0.148542 0.414962 1.640551 0 M V30 2 C 1.398760 0.860158 2.133463 0 VAL=3 M V30 3 O 1.575351 1.994976 2.470834 0 VAL=1 M V30 4 C 2.439988 -0.189095 2.075706 0 VAL=3 M V30 5 N 2.404431 -1.181486 1.132929 0 VAL=2 M V30 6 C 3.514008 -1.873097 1.361853 0 VAL=3 M V30 7 N 4.158722 -1.328909 2.389273 0 M V30 8 C 5.435289 -1.708654 3.011488 0 M V30 9 O 6.035784 -2.670053 2.213182 0 M V30 10 C 6.354839 -3.866421 2.955476 0 M V30 11 C 5.336829 -4.991026 2.647044 0 M V30 12 O 5.808989 -5.842377 1.661194 0 M V30 13 P 7.045105 -6.984761 1.982168 0 VAL=4 M V30 14 O 8.354000 -6.360172 1.644146 0 VAL=1 M V30 15 O 6.788632 -7.567288 3.320984 0 VAL=1 M V30 16 O 6.617161 -8.073078 0.833774 0 M V30 17 C 6.323005 -3.420934 4.427146 0 M V30 18 O 7.494856 -2.738347 4.824826 0 M V30 19 C 5.208330 -2.356206 4.414194 0 M V30 20 O 5.289992 -1.442388 5.454340 0 M V30 21 N 3.505524 -0.264685 2.839727 0 VAL=2 M V30 22 Li 1.020521 -0.482833 0.116160 0 VAL=-1 M V30 23 H -0.524203 1.165058 1.776946 0 M V30 24 H -0.166376 -0.400661 2.158368 0 M V30 25 H 3.852407 -2.730777 0.800164 0 M V30 26 H 6.044142 -0.791749 3.074285 0 M V30 27 H 7.351986 -4.186503 2.636612 0 M V30 28 H 4.396868 -4.528540 2.306801 0 M V30 29 H 5.122047 -5.547441 3.575506 0 M V30 30 H 6.888605 -7.935610 -0.073773 0 M V30 31 H 6.103669 -4.252652 5.112915 0 M V30 32 H 8.267561 -3.319102 4.880860 0 M V30 33 H 4.214563 -2.824103 4.440397 0 M V30 34 H 6.221054 -1.318619 5.711938 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 2 3 M V30 5 1 2 4 M V30 6 1 4 5 M V30 7 1 4 21 M V30 8 1 5 6 M V30 9 1 6 7 M V30 10 1 6 25 M V30 11 1 7 8 M V30 12 1 7 21 M V30 13 1 8 9 M V30 14 1 8 19 M V30 15 1 8 26 M V30 16 1 9 10 M V30 17 1 10 11 M V30 18 1 10 17 M V30 19 1 10 27 M V30 20 1 11 12 M V30 21 1 11 28 M V30 22 1 11 29 M V30 23 1 12 13 M V30 24 1 13 14 M V30 25 1 13 15 M V30 26 1 13 16 M V30 27 1 16 30 M V30 28 1 17 18 M V30 29 1 17 19 M V30 30 1 17 31 M V30 31 1 18 32 M V30 32 1 19 20 M V30 33 1 19 33 M V30 34 1 20 34 M V30 END BOND M V30 END CTAB M END [\V3000]

c60f5be47e8aabe68d97538615cbd83fe27f34de790926974f58aeaccbafcb54

[H]C([H])([H])OP(O)O[Li].[H]C1C([H])C(OC([H])([H])C(O)OC([H])C([H])([H])C([H])([H])[H])C(Cl)C([H])C1Cl

[XYZ] 36 Li1 P1 H14 C12 Cl2 O6 C 0.694 1.520 -0.962 C 2.079 1.018 -1.387 C 2.482 -0.279 -0.699 O 1.660 -1.351 -1.232 C 1.593 -2.476 -0.583 O 2.048 -2.647 0.536 C 0.913 -3.578 -1.393 O 1.286 -4.872 -0.940 C 2.626 -5.139 -0.766 C 3.090 -5.373 0.525 C 4.442 -5.569 0.763 C 5.331 -5.577 -0.311 Cl 7.014 -5.777 -0.027 C 4.862 -5.437 -1.615 C 3.509 -5.215 -1.849 Cl 2.951 -5.063 -3.470 P 4.303 -0.681 -0.996 O 4.454 -2.184 -0.960 O 4.829 0.100 -2.131 O 4.953 -0.070 0.395 C 4.997 -0.628 1.678 Li 3.829 -2.827 0.525 H 0.472 2.462 -1.459 H 0.659 1.684 0.113 H -0.072 0.793 -1.226 H 2.828 1.769 -1.127 H 2.108 0.882 -2.469 H 2.280 -0.207 0.378 H 1.170 -3.439 -2.453 H -0.175 -3.507 -1.283 H 2.373 -5.426 1.330 H 4.797 -5.758 1.772 H 5.554 -5.513 -2.450 H 4.753 -1.725 1.643 H 4.277 -0.125 2.332 H 6.003 -0.500 2.085[\XYZ]

[V2000] ChemNLP 3D 36 35 0 0 0 0 0 0 0 0999 V2000 0.6942 1.5197 -0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 1.0175 -1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 -0.2789 -0.6992 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6601 -1.3508 -1.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 -2.4764 -0.5826 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0485 -2.6473 0.5359 O 0 0 0 0 0 1 0 0 0 0 0 0 0.9131 -3.5779 -1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 -4.8715 -0.9404 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 -5.1393 -0.7664 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0903 -5.3734 0.5252 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4421 -5.5689 0.7627 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3306 -5.5770 -0.3110 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0141 -5.7769 -0.0273 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8623 -5.4371 -1.6152 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5095 -5.2146 -1.8493 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9506 -5.0628 -3.4696 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3033 -0.6812 -0.9956 P 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -2.1839 -0.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8286 0.0998 -2.1312 O 0 0 0 0 0 1 0 0 0 0 0 0 4.9530 -0.0703 0.3952 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9969 -0.6278 1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8293 -2.8266 0.5252 Li 0 0 0 0 0 1 0 0 0 0 0 0 0.4723 2.4622 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 1.6840 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 0.7930 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8279 1.7686 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 0.8823 -2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 -0.2073 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 -3.4393 -2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 -3.5065 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 -5.4258 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7971 -5.7585 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5543 -5.5134 -2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7526 -1.7252 1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2769 -0.1250 2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0033 -0.5002 2.0850 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 3 28 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 29 1 0 7 30 1 0 8 9 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 31 1 0 11 12 1 0 11 32 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 33 1 0 15 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 18 22 1 0 20 21 1 0 21 34 1 0 21 35 1 0 21 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 35 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.694174 1.519654 -0.962162 0 M V30 2 C 2.079122 1.017505 -1.387404 0 M V30 3 C 2.482311 -0.278931 -0.699221 0 VAL=3 M V30 4 O 1.660123 -1.350783 -1.232046 0 M V30 5 C 1.593049 -2.476419 -0.582594 0 VAL=3 M V30 6 O 2.048456 -2.647274 0.535880 0 VAL=1 M V30 7 C 0.913144 -3.577884 -1.393071 0 M V30 8 O 1.285563 -4.871511 -0.940432 0 M V30 9 C 2.625661 -5.139350 -0.766417 0 VAL=3 M V30 10 C 3.090317 -5.373391 0.525218 0 VAL=3 M V30 11 C 4.442066 -5.568889 0.762658 0 VAL=3 M V30 12 C 5.330584 -5.576991 -0.311013 0 VAL=3 M V30 13 Cl 7.014051 -5.776865 -0.027309 0 M V30 14 C 4.862326 -5.437150 -1.615187 0 VAL=3 M V30 15 C 3.509468 -5.214614 -1.849313 0 VAL=3 M V30 16 Cl 2.950616 -5.062769 -3.469648 0 M V30 17 P 4.303326 -0.681220 -0.995566 0 M V30 18 O 4.454179 -2.183910 -0.960322 0 M V30 19 O 4.828566 0.099817 -2.131218 0 VAL=1 M V30 20 O 4.953019 -0.070260 0.395204 0 M V30 21 C 4.996853 -0.627790 1.678067 0 M V30 22 Li 3.829345 -2.826649 0.525236 0 VAL=1 M V30 23 H 0.472315 2.462247 -1.458707 0 M V30 24 H 0.658508 1.683991 0.113057 0 M V30 25 H -0.072256 0.793018 -1.226317 0 M V30 26 H 2.827888 1.768650 -1.126539 0 M V30 27 H 2.108164 0.882338 -2.469374 0 M V30 28 H 2.280395 -0.207257 0.378165 0 M V30 29 H 1.170363 -3.439309 -2.453281 0 M V30 30 H -0.175316 -3.506517 -1.282582 0 M V30 31 H 2.372612 -5.425772 1.329986 0 M V30 32 H 4.797086 -5.758492 1.771822 0 M V30 33 H 5.554332 -5.513391 -2.450416 0 M V30 34 H 4.752646 -1.725210 1.642862 0 M V30 35 H 4.276859 -0.124977 2.331555 0 M V30 36 H 6.003283 -0.500249 2.085031 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 3 28 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 7 M V30 13 1 7 8 M V30 14 1 7 29 M V30 15 1 7 30 M V30 16 1 8 9 M V30 17 1 9 10 M V30 18 1 9 15 M V30 19 1 10 11 M V30 20 1 10 31 M V30 21 1 11 12 M V30 22 1 11 32 M V30 23 1 12 13 M V30 24 1 12 14 M V30 25 1 14 15 M V30 26 1 14 33 M V30 27 1 15 16 M V30 28 1 17 18 M V30 29 1 17 19 M V30 30 1 17 20 M V30 31 1 18 22 M V30 32 1 20 21 M V30 33 1 21 34 M V30 34 1 21 35 M V30 35 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]

abab0136c8c6d7c381a3a718ab260def1dbca43a0fb40e658b8c8591ed8b2b75

[H]C([H])([H])OP(O)O.[H]C1C([H])C(OC([H])([H])C(O[Li])OC([H])C([H])([H])C([H])([H])[H])C(Cl)C([H])C1Cl

[XYZ] 36 Li1 P1 H14 C12 Cl2 O6 C -0.342 -1.922 -1.937 C 0.968 -2.522 -1.435 C 1.943 -1.432 -0.983 O 2.663 -1.987 0.146 C 3.523 -1.297 0.821 O 3.788 -0.115 0.630 C 4.213 -2.055 1.951 O 3.881 -3.417 2.009 C 4.159 -4.259 0.963 C 4.994 -3.938 -0.101 C 5.229 -4.861 -1.110 C 4.634 -6.112 -1.054 Cl 4.918 -7.261 -2.309 C 3.806 -6.450 0.010 C 3.569 -5.527 1.015 Cl 2.542 -5.941 2.335 P 3.186 -0.833 -2.290 O 3.149 0.688 -2.256 O 4.489 -1.490 -2.025 O 2.580 -1.383 -3.688 C 1.879 -0.797 -4.774 Li 4.175 0.803 -0.819 H -0.992 -2.705 -2.326 H -0.160 -1.200 -2.733 H -0.865 -1.411 -1.127 H 1.423 -3.137 -2.216 H 0.761 -3.175 -0.580 H 1.381 -0.563 -0.606 H 3.876 -1.618 2.900 H 5.298 -1.889 1.872 H 5.460 -2.962 -0.164 H 5.874 -4.601 -1.942 H 3.343 -7.427 0.056 H 0.834 -1.123 -4.760 H 2.346 -1.133 -5.703 H 1.922 0.294 -4.719[\XYZ]

[V2000] ChemNLP 3D 36 35 0 0 0 0 0 0 0 0999 V2000 -0.3420 -1.9216 -1.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9678 -2.5219 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9431 -1.4318 -0.9833 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6627 -1.9871 0.1462 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 -1.2965 0.8211 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7883 -0.1152 0.6304 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2128 -2.0554 1.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 -3.4168 2.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 -4.2585 0.9631 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9937 -3.9379 -0.1012 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2290 -4.8609 -1.1104 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6342 -6.1116 -1.0536 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9178 -7.2609 -2.3093 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8065 -6.4497 0.0101 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5689 -5.5267 1.0154 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5421 -5.9406 2.3347 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1856 -0.8325 -2.2901 P 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 0.6876 -2.2562 O 0 0 0 0 0 1 0 0 0 0 0 0 4.4892 -1.4901 -2.0251 O 0 0 0 0 0 1 0 0 0 0 0 0 2.5804 -1.3827 -3.6884 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8788 -0.7974 -4.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1748 0.8028 -0.8194 Li 0 0 0 0 0 1 0 0 0 0 0 0 -0.9915 -2.7053 -2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 -1.1997 -2.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8652 -1.4111 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 -3.1368 -2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 -3.1753 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 -0.5634 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8758 -1.6182 2.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2979 -1.8888 1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 -2.9623 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8736 -4.6008 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3427 -7.4272 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 -1.1231 -4.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 -1.1328 -5.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 0.2942 -4.7195 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 3 28 1 0 4 5 1 0 5 6 1 0 5 7 1 0 6 22 1 0 7 8 1 0 7 29 1 0 7 30 1 0 8 9 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 31 1 0 11 12 1 0 11 32 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 33 1 0 15 16 1 0 17 18 1 0 17 19 1 0 17 20 1 0 20 21 1 0 21 34 1 0 21 35 1 0 21 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 35 0 0 0 M V30 BEGIN ATOM M V30 1 C -0.342033 -1.921603 -1.936556 0 M V30 2 C 0.967756 -2.521947 -1.434713 0 M V30 3 C 1.943058 -1.431834 -0.983331 0 VAL=3 M V30 4 O 2.662694 -1.987092 0.146207 0 M V30 5 C 3.523309 -1.296549 0.821056 0 VAL=3 M V30 6 O 3.788346 -0.115151 0.630400 0 M V30 7 C 4.212801 -2.055439 1.951297 0 M V30 8 O 3.881047 -3.416817 2.009048 0 M V30 9 C 4.159173 -4.258509 0.963133 0 VAL=3 M V30 10 C 4.993658 -3.937907 -0.101198 0 VAL=3 M V30 11 C 5.229023 -4.860915 -1.110424 0 VAL=3 M V30 12 C 4.634196 -6.111639 -1.053599 0 VAL=3 M V30 13 Cl 4.917804 -7.260894 -2.309284 0 M V30 14 C 3.806459 -6.449734 0.010103 0 VAL=3 M V30 15 C 3.568903 -5.526740 1.015406 0 VAL=3 M V30 16 Cl 2.542051 -5.940555 2.334709 0 M V30 17 P 3.185579 -0.832547 -2.290097 0 M V30 18 O 3.149181 0.687564 -2.256207 0 VAL=1 M V30 19 O 4.489208 -1.490061 -2.025094 0 VAL=1 M V30 20 O 2.580440 -1.382723 -3.688438 0 M V30 21 C 1.878836 -0.797381 -4.773669 0 M V30 22 Li 4.174830 0.802804 -0.819410 0 VAL=1 M V30 23 H -0.991523 -2.705341 -2.325793 0 M V30 24 H -0.159502 -1.199732 -2.733489 0 M V30 25 H -0.865174 -1.411083 -1.126899 0 M V30 26 H 1.423172 -3.136806 -2.215915 0 M V30 27 H 0.761038 -3.175308 -0.580492 0 M V30 28 H 1.381062 -0.563445 -0.605792 0 M V30 29 H 3.875782 -1.618171 2.899805 0 M V30 30 H 5.297936 -1.888794 1.871755 0 M V30 31 H 5.459557 -2.962274 -0.163905 0 M V30 32 H 5.873571 -4.600800 -1.941738 0 M V30 33 H 3.342682 -7.427166 0.055735 0 M V30 34 H 0.834303 -1.123127 -4.760398 0 M V30 35 H 2.346438 -1.132789 -5.703291 0 M V30 36 H 1.921840 0.294158 -4.719452 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 3 28 M V30 10 1 4 5 M V30 11 1 5 6 M V30 12 1 5 7 M V30 13 1 6 22 M V30 14 1 7 8 M V30 15 1 7 29 M V30 16 1 7 30 M V30 17 1 8 9 M V30 18 1 9 10 M V30 19 1 9 15 M V30 20 1 10 11 M V30 21 1 10 31 M V30 22 1 11 12 M V30 23 1 11 32 M V30 24 1 12 13 M V30 25 1 12 14 M V30 26 1 14 15 M V30 27 1 14 33 M V30 28 1 15 16 M V30 29 1 17 18 M V30 30 1 17 19 M V30 31 1 17 20 M V30 32 1 20 21 M V30 33 1 21 34 M V30 34 1 21 35 M V30 35 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]

2425ff07c2d42be7d9ce6bcdb86cfc8085a9aa649a9ba27412c5432f37cc1b2d

[H]C1NC([H])C(C([H])([H])C2C([H])C([H])C3OC(C(O)O[Li])C(C([H])([H])[H])C3C2[H])C([H])C1[H]

[XYZ] 33 Li1 H12 C16 N1 O3 C 2.692 -1.684 -0.382 C 1.756 -0.549 -0.135 C 2.079 0.756 0.079 C 3.403 1.523 0.153 O 3.264 2.769 0.375 O 4.439 0.899 -0.003 O 0.931 1.524 0.278 C -0.131 0.674 0.184 C -1.469 1.001 0.316 C -2.378 -0.038 0.188 C -1.966 -1.354 -0.067 C -3.005 -2.447 -0.212 C -2.610 -3.694 0.542 C -2.394 -3.656 1.917 C -2.018 -4.822 2.565 C -1.865 -5.984 1.822 N -2.073 -6.026 0.508 C -2.438 -4.908 -0.114 C -0.618 -1.660 -0.199 C 0.319 -0.633 -0.072 Li 1.655 3.201 0.623 H 3.721 -1.329 -0.424 H 2.452 -2.176 -1.327 H 2.608 -2.425 0.416 H -1.790 2.020 0.511 H -3.436 0.173 0.290 H -3.132 -2.681 -1.276 H -3.971 -2.087 0.157 H -2.514 -2.729 2.470 H -1.844 -4.828 3.634 H -1.567 -6.914 2.294 H -2.599 -4.985 -1.186 H -0.301 -2.679 -0.394[\XYZ]

[V2000] ChemNLP 3D 33 35 0 0 0 0 0 0 0 0999 V2000 2.6919 -1.6844 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7559 -0.5488 -0.1349 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0787 0.7563 0.0786 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4035 1.5233 0.1529 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2642 2.7693 0.3746 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4389 0.8985 -0.0029 O 0 0 0 0 0 1 0 0 0 0 0 0 0.9313 1.5242 0.2779 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1311 0.6739 0.1838 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4690 1.0009 0.3162 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3780 -0.0377 0.1882 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9659 -1.3541 -0.0668 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0051 -2.4466 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6104 -3.6938 0.5418 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3943 -3.6557 1.9169 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0184 -4.8218 2.5648 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8655 -5.9835 1.8216 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0732 -6.0262 0.5085 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.4381 -4.9081 -0.1136 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6177 -1.6601 -0.1991 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3187 -0.6333 -0.0718 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6545 3.2009 0.6227 Li 0 0 0 0 0 1 0 0 0 0 0 0 3.7213 -1.3291 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 -2.1761 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 -2.4255 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7898 2.0200 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4363 0.1733 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1322 -2.6807 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 -2.0873 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 -2.7292 2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 -4.8280 3.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 -6.9143 2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 -4.9845 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -2.6789 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 1 0 5 21 1 0 7 8 1 0 8 9 1 0 8 20 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 26 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 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 16 31 1 0 17 18 1 0 18 32 1 0 19 20 1 0 19 33 1 0 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 C 2.691937 -1.684403 -0.381821 0 M V30 2 C 1.755882 -0.548790 -0.134944 0 VAL=3 M V30 3 C 2.078714 0.756341 0.078598 0 VAL=3 M V30 4 C 3.403481 1.523278 0.152886 0 VAL=3 M V30 5 O 3.264174 2.769266 0.374585 0 M V30 6 O 4.438928 0.898511 -0.002877 0 VAL=1 M V30 7 O 0.931328 1.524152 0.277941 0 M V30 8 C -0.131087 0.673904 0.183796 0 VAL=3 M V30 9 C -1.469044 1.000855 0.316214 0 VAL=3 M V30 10 C -2.377981 -0.037681 0.188188 0 VAL=3 M V30 11 C -1.965869 -1.354137 -0.066787 0 VAL=3 M V30 12 C -3.005080 -2.446578 -0.212470 0 M V30 13 C -2.610433 -3.693806 0.541822 0 VAL=3 M V30 14 C -2.394258 -3.655664 1.916929 0 VAL=3 M V30 15 C -2.018446 -4.821771 2.564789 0 VAL=3 M V30 16 C -1.865454 -5.983533 1.821639 0 VAL=3 M V30 17 N -2.073156 -6.026169 0.508492 0 VAL=2 M V30 18 C -2.438074 -4.908073 -0.113576 0 VAL=3 M V30 19 C -0.617702 -1.660065 -0.199140 0 VAL=3 M V30 20 C 0.318736 -0.633270 -0.071795 0 VAL=3 M V30 21 Li 1.654511 3.200878 0.622655 0 VAL=1 M V30 22 H 3.721284 -1.329148 -0.423555 0 M V30 23 H 2.451910 -2.176088 -1.326794 0 M V30 24 H 2.608042 -2.425489 0.416035 0 M V30 25 H -1.789813 2.020034 0.511021 0 M V30 26 H -3.436334 0.173266 0.290154 0 M V30 27 H -3.132199 -2.680717 -1.275571 0 M V30 28 H -3.971323 -2.087310 0.157258 0 M V30 29 H -2.513940 -2.729166 2.469678 0 M V30 30 H -1.843634 -4.827999 3.634436 0 M V30 31 H -1.566577 -6.914300 2.294118 0 M V30 32 H -2.598618 -4.984526 -1.185996 0 M V30 33 H -0.300508 -2.678903 -0.393611 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 3 4 M V30 8 1 3 7 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 5 21 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 20 M V30 15 1 9 10 M V30 16 1 9 25 M V30 17 1 10 11 M V30 18 1 10 26 M V30 19 1 11 12 M V30 20 1 11 19 M V30 21 1 12 13 M V30 22 1 12 27 M V30 23 1 12 28 M V30 24 1 13 14 M V30 25 1 13 18 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 16 31 M V30 32 1 17 18 M V30 33 1 18 32 M V30 34 1 19 20 M V30 35 1 19 33 M V30 END BOND M V30 END CTAB M END [\V3000]

8b358e96edabbbf3e7ab3892590b970470a3ebe1ecbb09aefb4fb802baeefca7

[H]C1NC([H])C(C([H])([H])C2C([H])C([H])C3OC(C(O)O[Li])C(C([H])([H])[H])C3C2[H])C([H])C1[H]

[XYZ] 33 Li1 H12 C16 N1 O3 C 2.906 -1.489 0.580 C 1.853 -0.438 0.465 C 2.016 0.853 0.064 C 3.229 1.675 -0.383 O 2.940 2.859 -0.752 O 4.327 1.147 -0.339 O 0.799 1.535 0.079 C -0.144 0.644 0.501 C -1.497 0.882 0.665 C -2.266 -0.180 1.116 C -1.702 -1.434 1.395 C -2.579 -2.558 1.903 C -2.423 -3.809 1.068 C -2.173 -5.046 1.650 C -2.043 -6.157 0.828 C -2.168 -5.996 -0.543 N -2.407 -4.812 -1.105 C -2.528 -3.748 -0.319 C -0.343 -1.655 1.214 C 0.453 -0.603 0.760 Li 1.321 3.224 -0.482 H 3.822 -1.168 0.083 H 2.563 -2.419 0.125 H 3.135 -1.690 1.630 H -1.933 1.853 0.453 H -3.331 -0.034 1.259 H -3.629 -2.245 1.890 H -2.322 -2.778 2.945 H -2.079 -5.142 2.727 H -1.845 -7.135 1.250 H -2.073 -6.840 -1.219 H -2.716 -2.800 -0.817 H 0.091 -2.626 1.425[\XYZ]

[V2000] ChemNLP 3D 33 35 0 0 0 0 0 0 0 0999 V2000 2.9058 -1.4888 0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8531 -0.4376 0.4648 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0164 0.8529 0.0644 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2289 1.6751 -0.3831 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9403 2.8592 -0.7520 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3273 1.1471 -0.3392 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7993 1.5345 0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1439 0.6436 0.5007 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4969 0.8820 0.6654 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2659 -0.1799 1.1157 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7025 -1.4339 1.3954 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5791 -2.5584 1.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 -3.8091 1.0683 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1731 -5.0464 1.6501 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0435 -6.1573 0.8282 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1684 -5.9958 -0.5427 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4065 -4.8121 -1.1051 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.5283 -3.7484 -0.3194 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3431 -1.6548 1.2142 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4527 -0.6028 0.7602 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3210 3.2240 -0.4823 Li 0 0 0 0 0 1 0 0 0 0 0 0 3.8223 -1.1678 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 -2.4193 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1348 -1.6896 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9329 1.8533 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 -0.0343 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6288 -2.2455 1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3222 -2.7782 2.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0795 -5.1424 2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8453 -7.1352 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0732 -6.8401 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7157 -2.8004 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0913 -2.6263 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 1 0 5 21 1 0 7 8 1 0 8 9 1 0 8 20 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 26 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 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 16 31 1 0 17 18 1 0 18 32 1 0 19 20 1 0 19 33 1 0 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 C 2.905829 -1.488810 0.580137 0 M V30 2 C 1.853145 -0.437586 0.464809 0 VAL=3 M V30 3 C 2.016414 0.852859 0.064434 0 VAL=3 M V30 4 C 3.228929 1.675138 -0.383145 0 VAL=3 M V30 5 O 2.940260 2.859228 -0.751976 0 M V30 6 O 4.327333 1.147139 -0.339209 0 VAL=1 M V30 7 O 0.799350 1.534545 0.078750 0 M V30 8 C -0.143881 0.643588 0.500749 0 VAL=3 M V30 9 C -1.496928 0.882016 0.665358 0 VAL=3 M V30 10 C -2.265910 -0.179908 1.115747 0 VAL=3 M V30 11 C -1.702454 -1.433925 1.395391 0 VAL=3 M V30 12 C -2.579127 -2.558418 1.902570 0 M V30 13 C -2.422822 -3.809071 1.068348 0 VAL=3 M V30 14 C -2.173062 -5.046407 1.650134 0 VAL=3 M V30 15 C -2.043492 -6.157311 0.828168 0 VAL=3 M V30 16 C -2.168366 -5.995768 -0.542709 0 VAL=3 M V30 17 N -2.406512 -4.812103 -1.105060 0 VAL=2 M V30 18 C -2.528267 -3.748419 -0.319377 0 VAL=3 M V30 19 C -0.343070 -1.654765 1.214164 0 VAL=3 M V30 20 C 0.452742 -0.602765 0.760167 0 VAL=3 M V30 21 Li 1.321002 3.223987 -0.482325 0 VAL=1 M V30 22 H 3.822287 -1.167751 0.083496 0 M V30 23 H 2.563151 -2.419349 0.124725 0 M V30 24 H 3.134759 -1.689643 1.630022 0 M V30 25 H -1.932948 1.853262 0.452691 0 M V30 26 H -3.331003 -0.034274 1.258913 0 M V30 27 H -3.628757 -2.245490 1.890436 0 M V30 28 H -2.322240 -2.778157 2.944740 0 M V30 29 H -2.079466 -5.142402 2.726559 0 M V30 30 H -1.845265 -7.135213 1.250461 0 M V30 31 H -2.073217 -6.840102 -1.218867 0 M V30 32 H -2.715705 -2.800376 -0.816522 0 M V30 33 H 0.091348 -2.626255 1.424737 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 3 4 M V30 8 1 3 7 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 5 21 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 20 M V30 15 1 9 10 M V30 16 1 9 25 M V30 17 1 10 11 M V30 18 1 10 26 M V30 19 1 11 12 M V30 20 1 11 19 M V30 21 1 12 13 M V30 22 1 12 27 M V30 23 1 12 28 M V30 24 1 13 14 M V30 25 1 13 18 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 16 31 M V30 32 1 17 18 M V30 33 1 18 32 M V30 34 1 19 20 M V30 35 1 19 33 M V30 END BOND M V30 END CTAB M END [\V3000]

819d54e3ac78355c41b824e93e1690ab4a88f948cffee5e8a1297b5002ec2954

[H]C1NC([H])C(C([H])([H])C2C([H])C([H])C3OC(C(O)O[Li])C(C([H])([H])[H])C3C2[H])C([H])C1[H]

[XYZ] 33 Li1 H12 C16 N1 O3 C 2.882 -1.494 0.536 C 1.843 -0.427 0.440 C 2.026 0.870 0.071 C 3.246 1.679 -0.379 O 2.971 2.869 -0.740 O 4.337 1.136 -0.349 O 0.819 1.569 0.101 C -0.138 0.681 0.501 C -1.487 0.936 0.673 C -2.273 -0.128 1.086 C -1.731 -1.400 1.322 C -2.634 -2.519 1.792 C -2.439 -3.794 1.004 C -2.351 -3.779 -0.385 C -2.196 -4.982 -1.057 C -2.139 -6.158 -0.323 N -2.224 -6.178 1.005 C -2.365 -5.023 1.650 C -0.374 -1.635 1.144 C 0.440 -0.581 0.727 Li 1.358 3.253 -0.453 H 3.808 -1.170 0.059 H 2.534 -2.408 0.052 H 3.097 -1.725 1.583 H -1.907 1.921 0.493 H -3.335 0.028 1.236 H -3.681 -2.206 1.707 H -2.444 -2.715 2.853 H -2.405 -2.843 -0.933 H -2.119 -5.007 -2.137 H -2.025 -7.120 -0.813 H -2.431 -5.084 2.733 H 0.045 -2.619 1.326[\XYZ]

[V2000] ChemNLP 3D 33 35 0 0 0 0 0 0 0 0999 V2000 2.8823 -1.4941 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 -0.4275 0.4395 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0255 0.8699 0.0706 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2459 1.6791 -0.3791 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9706 2.8691 -0.7396 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3370 1.1355 -0.3489 O 0 0 0 0 0 1 0 0 0 0 0 0 0.8186 1.5686 0.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1378 0.6809 0.5005 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4868 0.9364 0.6728 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2726 -0.1278 1.0860 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7306 -1.4001 1.3224 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6339 -2.5190 1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 -3.7936 1.0039 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3509 -3.7794 -0.3854 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1957 -4.9824 -1.0566 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1390 -6.1583 -0.3226 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2245 -6.1777 1.0049 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.3653 -5.0233 1.6499 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3736 -1.6352 1.1436 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4399 -0.5807 0.7270 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3577 3.2528 -0.4534 Li 0 0 0 0 0 1 0 0 0 0 0 0 3.8077 -1.1703 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5342 -2.4082 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0973 -1.7246 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 1.9215 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3352 0.0277 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -2.2064 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 -2.7147 2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4048 -2.8434 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 -5.0069 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 -7.1203 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4313 -5.0836 2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 -2.6192 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 1 0 5 21 1 0 7 8 1 0 8 9 1 0 8 20 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 26 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 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 16 31 1 0 17 18 1 0 18 32 1 0 19 20 1 0 19 33 1 0 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 C 2.882269 -1.494069 0.536274 0 M V30 2 C 1.843292 -0.427463 0.439522 0 VAL=3 M V30 3 C 2.025513 0.869897 0.070571 0 VAL=3 M V30 4 C 3.245885 1.679144 -0.379149 0 VAL=3 M V30 5 O 2.970615 2.869083 -0.739609 0 M V30 6 O 4.336964 1.135541 -0.348886 0 VAL=1 M V30 7 O 0.818551 1.568580 0.101475 0 M V30 8 C -0.137795 0.680902 0.500516 0 VAL=3 M V30 9 C -1.486839 0.936420 0.672829 0 VAL=3 M V30 10 C -2.272632 -0.127843 1.086022 0 VAL=3 M V30 11 C -1.730644 -1.400139 1.322449 0 VAL=3 M V30 12 C -2.633942 -2.519027 1.791760 0 M V30 13 C -2.438687 -3.793597 1.003934 0 VAL=3 M V30 14 C -2.350937 -3.779400 -0.385445 0 VAL=3 M V30 15 C -2.195669 -4.982432 -1.056620 0 VAL=3 M V30 16 C -2.139037 -6.158300 -0.322559 0 VAL=3 M V30 17 N -2.224476 -6.177697 1.004856 0 VAL=2 M V30 18 C -2.365273 -5.023273 1.649910 0 VAL=3 M V30 19 C -0.373591 -1.635151 1.143627 0 VAL=3 M V30 20 C 0.439861 -0.580733 0.727017 0 VAL=3 M V30 21 Li 1.357684 3.252802 -0.453370 0 VAL=1 M V30 22 H 3.807705 -1.170342 0.059056 0 M V30 23 H 2.534203 -2.408181 0.052234 0 M V30 24 H 3.097271 -1.724608 1.582889 0 M V30 25 H -1.906976 1.921468 0.492553 0 M V30 26 H -3.335198 0.027654 1.236020 0 M V30 27 H -3.680834 -2.206411 1.707050 0 M V30 28 H -2.444350 -2.714676 2.853268 0 M V30 29 H -2.404836 -2.843428 -0.932507 0 M V30 30 H -2.118877 -5.006869 -2.137346 0 M V30 31 H -2.024966 -7.120263 -0.812872 0 M V30 32 H -2.431298 -5.083570 2.733258 0 M V30 33 H 0.044527 -2.619236 1.325974 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 3 4 M V30 8 1 3 7 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 5 21 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 20 M V30 15 1 9 10 M V30 16 1 9 25 M V30 17 1 10 11 M V30 18 1 10 26 M V30 19 1 11 12 M V30 20 1 11 19 M V30 21 1 12 13 M V30 22 1 12 27 M V30 23 1 12 28 M V30 24 1 13 14 M V30 25 1 13 18 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 16 31 M V30 32 1 17 18 M V30 33 1 18 32 M V30 34 1 19 20 M V30 35 1 19 33 M V30 END BOND M V30 END CTAB M END [\V3000]

49d2e58901dba2e745aefa5111fc0ae042f45a1fa3d3a7808b2f643834e98d2a

[H]C1NC([H])C(C([H])([H])C2C([H])C([H])C3OC(C(O)O[Li])C(C([H])([H])[H])C3C2[H])C([H])C1[H]

[XYZ] 33 Li1 H12 C16 N1 O3 C 2.575 -1.664 -0.210 C 1.678 -0.508 0.083 C 2.001 0.814 0.041 C 3.301 1.583 -0.227 O 3.153 2.847 -0.237 O 4.325 0.943 -0.394 O 0.890 1.604 0.337 C -0.145 0.750 0.583 C -1.443 1.092 0.922 C -2.325 0.045 1.135 C -1.926 -1.298 1.019 C -2.961 -2.371 1.306 C -2.540 -3.745 0.850 C -2.645 -4.122 -0.486 C -2.235 -5.396 -0.852 C -1.727 -6.243 0.120 N -1.617 -5.885 1.397 C -2.019 -4.668 1.752 C -0.623 -1.617 0.673 C 0.285 -0.581 0.444 Li 1.571 3.312 0.109 H 3.516 -1.315 -0.634 H 2.098 -2.343 -0.920 H 2.793 -2.225 0.701 H -1.753 2.129 1.014 H -3.354 0.266 1.398 H -3.901 -2.093 0.817 H -3.152 -2.386 2.385 H -3.040 -3.435 -1.228 H -2.307 -5.726 -1.882 H -1.391 -7.245 -0.132 H -1.920 -4.417 2.805 H -0.307 -2.651 0.586[\XYZ]

[V2000] ChemNLP 3D 33 35 0 0 0 0 0 0 0 0999 V2000 2.5746 -1.6638 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 -0.5083 0.0828 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0007 0.8137 0.0411 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3006 1.5829 -0.2266 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1530 2.8474 -0.2375 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 0.9435 -0.3937 O 0 0 0 0 0 1 0 0 0 0 0 0 0.8896 1.6038 0.3373 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 0.7496 0.5830 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4431 1.0916 0.9222 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3249 0.0454 1.1348 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9264 -1.2976 1.0188 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9607 -2.3706 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 -3.7446 0.8496 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6448 -4.1225 -0.4864 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2353 -5.3955 -0.8524 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7270 -6.2434 0.1204 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6175 -5.8852 1.3971 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.0194 -4.6680 1.7516 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6225 -1.6171 0.6734 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2853 -0.5806 0.4443 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5714 3.3124 0.1092 Li 0 0 0 0 0 1 0 0 0 0 0 0 3.5160 -1.3147 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -2.3427 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7927 -2.2253 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7533 2.1285 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3539 0.2657 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9008 -2.0927 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1520 -2.3860 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0396 -3.4351 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 -5.7257 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 -7.2448 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 -4.4173 2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 -2.6508 0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 1 0 5 21 1 0 7 8 1 0 8 9 1 0 8 20 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 26 1 0 11 12 1 0 11 19 1 0 12 13 1 0 12 27 1 0 12 28 1 0 13 14 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 16 31 1 0 17 18 1 0 18 32 1 0 19 20 1 0 19 33 1 0 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 C 2.574592 -1.663751 -0.210345 0 M V30 2 C 1.677724 -0.508293 0.082822 0 VAL=3 M V30 3 C 2.000681 0.813748 0.041058 0 VAL=3 M V30 4 C 3.300645 1.582873 -0.226587 0 VAL=3 M V30 5 O 3.153044 2.847362 -0.237473 0 M V30 6 O 4.325115 0.943490 -0.393654 0 VAL=1 M V30 7 O 0.889587 1.603841 0.337349 0 M V30 8 C -0.144805 0.749604 0.582964 0 VAL=3 M V30 9 C -1.443068 1.091630 0.922244 0 VAL=3 M V30 10 C -2.324949 0.045356 1.134800 0 VAL=3 M V30 11 C -1.926425 -1.297562 1.018804 0 VAL=3 M V30 12 C -2.960745 -2.370625 1.306194 0 M V30 13 C -2.540340 -3.744556 0.849621 0 VAL=3 M V30 14 C -2.644840 -4.122487 -0.486389 0 VAL=3 M V30 15 C -2.235319 -5.395518 -0.852424 0 VAL=3 M V30 16 C -1.727046 -6.243375 0.120409 0 VAL=3 M V30 17 N -1.617482 -5.885213 1.397142 0 VAL=2 M V30 18 C -2.019416 -4.667992 1.751643 0 VAL=3 M V30 19 C -0.622531 -1.617117 0.673381 0 VAL=3 M V30 20 C 0.285272 -0.580558 0.444324 0 VAL=3 M V30 21 Li 1.571415 3.312387 0.109242 0 VAL=1 M V30 22 H 3.515962 -1.314738 -0.634260 0 M V30 23 H 2.098406 -2.342724 -0.920370 0 M V30 24 H 2.792703 -2.225349 0.701259 0 M V30 25 H -1.753315 2.128542 1.014231 0 M V30 26 H -3.353857 0.265734 1.397574 0 M V30 27 H -3.900830 -2.092702 0.817237 0 M V30 28 H -3.151973 -2.386010 2.385465 0 M V30 29 H -3.039572 -3.435075 -1.227591 0 M V30 30 H -2.306800 -5.725748 -1.881599 0 M V30 31 H -1.391354 -7.244763 -0.131615 0 M V30 32 H -1.920039 -4.417302 2.804612 0 M V30 33 H -0.306827 -2.650784 0.586282 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 3 4 M V30 8 1 3 7 M V30 9 1 4 5 M V30 10 1 4 6 M V30 11 1 5 21 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 20 M V30 15 1 9 10 M V30 16 1 9 25 M V30 17 1 10 11 M V30 18 1 10 26 M V30 19 1 11 12 M V30 20 1 11 19 M V30 21 1 12 13 M V30 22 1 12 27 M V30 23 1 12 28 M V30 24 1 13 14 M V30 25 1 13 18 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 16 31 M V30 32 1 17 18 M V30 33 1 18 32 M V30 34 1 19 20 M V30 35 1 19 33 M V30 END BOND M V30 END CTAB M END [\V3000]

b2ebe749af8c95baca314b5014f953280e96372b218b25ce14b26dea58846799

[H]C1C(OC([H])([H])[H])C2C(OC3(C2([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])C1C12O[K]1O2

[XYZ] 37 K1 H17 C15 O4 C 1.788 -0.240 -1.122 O 1.668 -0.507 0.263 C 2.597 -0.052 1.149 C 3.688 0.758 0.820 C 4.598 1.174 1.796 C 5.770 2.016 1.247 O 6.778 1.381 0.870 O 5.557 3.232 1.063 C 4.455 0.800 3.128 C 3.368 -0.008 3.439 C 2.454 -0.430 2.478 C 1.415 -1.286 3.143 C 1.903 -1.323 4.618 C 0.866 -0.744 5.589 C 1.407 -0.746 7.022 C 1.808 -2.160 7.456 C 2.843 -2.736 6.488 C 2.306 -2.739 5.052 O 3.084 -0.483 4.670 K 5.883 2.318 -1.165 H 0.968 -0.778 -1.604 H 2.741 -0.614 -1.524 H 1.688 0.833 -1.337 H 3.855 1.087 -0.219 H 5.156 1.120 3.888 H 1.372 -2.290 2.709 H 0.414 -0.847 3.058 H -0.045 -1.348 5.529 H 0.620 0.278 5.290 H 0.647 -0.350 7.702 H 2.281 -0.088 7.077 H 0.923 -2.805 7.485 H 2.231 -2.125 8.463 H 3.103 -3.756 6.782 H 3.754 -2.132 6.524 H 1.428 -3.391 4.980 H 3.072 -3.122 4.371[\XYZ]

[V2000] ChemNLP 3D 37 41 0 0 0 0 0 0 0 0999 V2000 1.7876 -0.2403 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6681 -0.5069 0.2627 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 -0.0518 1.1489 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6883 0.7577 0.8202 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5978 1.1742 1.7962 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7701 2.0157 1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7778 1.3813 0.8705 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5572 3.2320 1.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4547 0.7999 3.1278 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3684 -0.0077 3.4392 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4545 -0.4301 2.4777 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4149 -1.2860 3.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9026 -1.3225 4.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 -0.7443 5.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 -0.7459 7.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8083 -2.1598 7.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8429 -2.7357 6.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -2.7391 5.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0838 -0.4828 4.6705 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8832 2.3181 -1.1654 K 0 0 0 0 0 3 0 0 0 0 0 0 0.9676 -0.7780 -1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 -0.6139 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 0.8328 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8549 1.0873 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1556 1.1195 3.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 -2.2897 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 -0.8474 3.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0448 -1.3475 5.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6196 0.2782 5.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6465 -0.3500 7.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 -0.0878 7.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 -2.8051 7.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2312 -2.1252 8.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 -3.7556 6.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7544 -2.1323 6.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 -3.3911 4.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 -3.1223 4.3712 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 3 4 1 0 3 11 1 0 4 5 1 0 4 24 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 6 20 1 0 7 20 1 0 8 20 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 19 1 0 11 12 1 0 12 13 1 0 12 26 1 0 12 27 1 0 13 14 1 0 13 18 1 0 13 19 1 0 14 15 1 0 14 28 1 0 14 29 1 0 15 16 1 0 15 30 1 0 15 31 1 0 16 17 1 0 16 32 1 0 16 33 1 0 17 18 1 0 17 34 1 0 17 35 1 0 18 36 1 0 18 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 41 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.787643 -0.240258 -1.121506 0 M V30 2 O 1.668120 -0.506874 0.262693 0 M V30 3 C 2.596623 -0.051827 1.148878 0 VAL=3 M V30 4 C 3.688256 0.757750 0.820238 0 VAL=3 M V30 5 C 4.597760 1.174165 1.796216 0 VAL=3 M V30 6 C 5.770131 2.015708 1.246584 0 M V30 7 O 6.777826 1.381339 0.870464 0 M V30 8 O 5.557248 3.231988 1.062787 0 M V30 9 C 4.454653 0.799857 3.127839 0 VAL=3 M V30 10 C 3.368359 -0.007700 3.439159 0 VAL=3 M V30 11 C 2.454486 -0.430118 2.477712 0 VAL=3 M V30 12 C 1.414939 -1.286048 3.143465 0 M V30 13 C 1.902572 -1.322505 4.617773 0 M V30 14 C 0.865734 -0.744287 5.589191 0 M V30 15 C 1.407014 -0.745875 7.022448 0 M V30 16 C 1.808275 -2.159804 7.455620 0 M V30 17 C 2.842915 -2.735704 6.487728 0 M V30 18 C 2.305718 -2.739136 5.052143 0 M V30 19 O 3.083762 -0.482823 4.670498 0 M V30 20 K 5.883195 2.318080 -1.165374 0 VAL=3 M V30 21 H 0.967636 -0.777989 -1.603696 0 M V30 22 H 2.741101 -0.613943 -1.523528 0 M V30 23 H 1.688321 0.832816 -1.337046 0 M V30 24 H 3.854896 1.087263 -0.218716 0 M V30 25 H 5.155587 1.119529 3.888488 0 M V30 26 H 1.372402 -2.289696 2.709199 0 M V30 27 H 0.414469 -0.847370 3.057886 0 M V30 28 H -0.044786 -1.347520 5.529342 0 M V30 29 H 0.619601 0.278189 5.289878 0 M V30 30 H 0.646515 -0.349965 7.702295 0 M V30 31 H 2.281153 -0.087829 7.076860 0 M V30 32 H 0.922622 -2.805061 7.484593 0 M V30 33 H 2.231175 -2.125207 8.462774 0 M V30 34 H 3.102898 -3.755554 6.782090 0 M V30 35 H 3.754416 -2.132322 6.524040 0 M V30 36 H 1.428372 -3.391068 4.980199 0 M V30 37 H 3.071992 -3.122300 4.371183 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 3 4 M V30 7 1 3 11 M V30 8 1 4 5 M V30 9 1 4 24 M V30 10 1 5 6 M V30 11 1 5 9 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 6 20 M V30 15 1 7 20 M V30 16 1 8 20 M V30 17 1 9 10 M V30 18 1 9 25 M V30 19 1 10 11 M V30 20 1 10 19 M V30 21 1 11 12 M V30 22 1 12 13 M V30 23 1 12 26 M V30 24 1 12 27 M V30 25 1 13 14 M V30 26 1 13 18 M V30 27 1 13 19 M V30 28 1 14 15 M V30 29 1 14 28 M V30 30 1 14 29 M V30 31 1 15 16 M V30 32 1 15 30 M V30 33 1 15 31 M V30 34 1 16 17 M V30 35 1 16 32 M V30 36 1 16 33 M V30 37 1 17 18 M V30 38 1 17 34 M V30 39 1 17 35 M V30 40 1 18 36 M V30 41 1 18 37 M V30 END BOND M V30 END CTAB M END [\V3000]

28a9815e1ba08af3c2a1d9a1cc770abe890b30cdfe21a9d86900eae2072b42f3

[H]C1C(OC([H])([H])[H])C2C(OC3(C2([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])C1C(O)O[K]

[XYZ] 37 K1 H17 C15 O4 C 1.752 0.074 -1.092 O 1.657 -0.322 0.256 C 2.625 0.031 1.161 C 3.735 0.820 0.854 C 4.694 1.140 1.819 C 5.938 2.001 1.436 O 6.778 2.192 2.309 O 5.956 2.396 0.236 C 4.557 0.684 3.127 C 3.447 -0.093 3.423 C 2.491 -0.426 2.465 C 1.437 -1.281 3.112 C 1.926 -1.357 4.585 C 0.934 -0.695 5.551 C 1.473 -0.725 6.989 C 1.765 -2.160 7.428 C 2.752 -2.826 6.460 C 2.221 -2.799 5.026 O 3.167 -0.614 4.640 K 4.930 2.186 -1.779 H 2.674 -0.310 -1.567 H 1.710 1.175 -1.201 H 0.889 -0.363 -1.600 H 3.862 1.201 -0.165 H 5.299 0.934 3.876 H 1.387 -2.274 2.653 H 0.441 -0.834 3.040 H -0.022 -1.223 5.497 H 0.769 0.342 5.241 H 0.740 -0.272 7.661 H 2.389 -0.132 7.037 H 0.834 -2.737 7.457 H 2.190 -2.155 8.435 H 2.934 -3.859 6.766 H 3.710 -2.293 6.495 H 1.299 -3.386 4.952 H 2.957 -3.237 4.352[\XYZ]

[V2000] ChemNLP 3D 37 39 0 0 0 0 0 0 0 0999 V2000 1.7518 0.0739 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -0.3220 0.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 0.0310 1.1611 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7346 0.8195 0.8543 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6944 1.1402 1.8186 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9379 2.0009 1.4359 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7782 2.1920 2.3093 O 0 0 0 0 0 1 0 0 0 0 0 0 5.9563 2.3958 0.2357 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 0.6843 3.1268 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4474 -0.0925 3.4233 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4906 -0.4258 2.4654 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4375 -1.2805 3.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -1.3570 4.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9345 -0.6955 5.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 -0.7250 6.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 -2.1596 7.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7518 -2.8264 6.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2205 -2.7992 5.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 -0.6141 4.6396 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9299 2.1859 -1.7786 K 0 0 0 0 0 1 0 0 0 0 0 0 2.6739 -0.3102 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 1.1752 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8894 -0.3630 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8619 1.2006 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2990 0.9336 3.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 -2.2740 2.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4414 -0.8343 3.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 -1.2231 5.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 0.3418 5.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7402 -0.2721 7.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 -0.1320 7.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 -2.7368 7.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 -2.1554 8.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 -3.8592 6.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7098 -2.2926 6.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 -3.3861 4.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 -3.2366 4.3518 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 3 4 1 0 3 11 1 0 4 5 1 0 4 24 1 0 5 6 1 0 5 9 1 0 6 7 1 0 6 8 1 0 8 20 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 19 1 0 11 12 1 0 12 13 1 0 12 26 1 0 12 27 1 0 13 14 1 0 13 18 1 0 13 19 1 0 14 15 1 0 14 28 1 0 14 29 1 0 15 16 1 0 15 30 1 0 15 31 1 0 16 17 1 0 16 32 1 0 16 33 1 0 17 18 1 0 17 34 1 0 17 35 1 0 18 36 1 0 18 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 39 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.751756 0.073872 -1.092474 0 M V30 2 O 1.657282 -0.321971 0.255757 0 M V30 3 C 2.625019 0.030956 1.161129 0 VAL=3 M V30 4 C 3.734621 0.819528 0.854262 0 VAL=3 M V30 5 C 4.694388 1.140176 1.818614 0 VAL=3 M V30 6 C 5.937875 2.000908 1.435881 0 VAL=3 M V30 7 O 6.778221 2.191964 2.309280 0 VAL=1 M V30 8 O 5.956299 2.395783 0.235677 0 M V30 9 C 4.556922 0.684349 3.126804 0 VAL=3 M V30 10 C 3.447450 -0.092509 3.423341 0 VAL=3 M V30 11 C 2.490605 -0.425819 2.465429 0 VAL=3 M V30 12 C 1.437470 -1.280521 3.111574 0 M V30 13 C 1.926368 -1.356950 4.585377 0 M V30 14 C 0.934451 -0.695457 5.550648 0 M V30 15 C 1.473002 -0.724981 6.988537 0 M V30 16 C 1.764729 -2.159588 7.427890 0 M V30 17 C 2.751761 -2.826443 6.459909 0 M V30 18 C 2.220514 -2.799152 5.025957 0 M V30 19 O 3.166578 -0.614121 4.639551 0 M V30 20 K 4.929920 2.185905 -1.778585 0 VAL=1 M V30 21 H 2.673918 -0.310224 -1.567164 0 M V30 22 H 1.710381 1.175218 -1.200627 0 M V30 23 H 0.889367 -0.362991 -1.599785 0 M V30 24 H 3.861860 1.200574 -0.164831 0 M V30 25 H 5.299045 0.933610 3.876102 0 M V30 26 H 1.387470 -2.274020 2.652949 0 M V30 27 H 0.441412 -0.834262 3.039606 0 M V30 28 H -0.022330 -1.223128 5.496661 0 M V30 29 H 0.768837 0.341789 5.241344 0 M V30 30 H 0.740204 -0.272147 7.660673 0 M V30 31 H 2.388993 -0.131960 7.036596 0 M V30 32 H 0.834285 -2.736781 7.456533 0 M V30 33 H 2.189864 -2.155404 8.435066 0 M V30 34 H 2.933985 -3.859174 6.765885 0 M V30 35 H 3.709826 -2.292586 6.495023 0 M V30 36 H 1.299256 -3.386146 4.952447 0 M V30 37 H 2.957365 -3.236577 4.351788 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 3 4 M V30 7 1 3 11 M V30 8 1 4 5 M V30 9 1 4 24 M V30 10 1 5 6 M V30 11 1 5 9 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 8 20 M V30 15 1 9 10 M V30 16 1 9 25 M V30 17 1 10 11 M V30 18 1 10 19 M V30 19 1 11 12 M V30 20 1 12 13 M V30 21 1 12 26 M V30 22 1 12 27 M V30 23 1 13 14 M V30 24 1 13 18 M V30 25 1 13 19 M V30 26 1 14 15 M V30 27 1 14 28 M V30 28 1 14 29 M V30 29 1 15 16 M V30 30 1 15 30 M V30 31 1 15 31 M V30 32 1 16 17 M V30 33 1 16 32 M V30 34 1 16 33 M V30 35 1 17 18 M V30 36 1 17 34 M V30 37 1 17 35 M V30 38 1 18 36 M V30 39 1 18 37 M V30 END BOND M V30 END CTAB M END [\V3000]

3cc90985a902b796d23f06d0655064d9c396773460f0b0de1ae16acec4d6dd2f

[H]C1NC(C([H])C2C(O)N3C(C45O[K]4O5)C(C([H])C([H])C(O)N([H])[H])C([H])([H])S(O)(O)C23[H])C([H])C([H])C1[H]

[XYZ] 39 K1 H12 C16 S1 N3 O6 N 3.743 1.958 -3.108 C 4.301 1.476 -1.979 O 4.937 2.210 -1.216 C 4.092 0.046 -1.701 C 4.668 -0.449 -0.586 C 4.619 -1.750 0.009 C 5.274 -1.947 1.189 C 6.011 -0.720 1.872 O 5.305 -0.009 2.594 O 7.176 -0.535 1.502 N 5.314 -3.162 1.820 C 5.313 -3.498 3.196 O 5.770 -2.933 4.143 C 4.610 -4.767 2.903 C 4.169 -5.755 3.696 C 3.452 -6.977 3.377 C 2.996 -7.332 2.107 C 2.288 -8.510 1.940 C 2.077 -9.319 3.048 C 2.583 -8.913 4.279 N 3.241 -7.772 4.440 C 4.640 -4.409 1.437 S 3.136 -3.960 0.548 O 2.630 -5.117 -0.163 O 2.254 -3.249 1.446 C 3.797 -2.820 -0.665 K 6.233 1.761 1.165 H 3.797 2.948 -3.282 H 3.240 1.381 -3.758 H 3.478 -0.539 -2.375 H 5.281 0.266 -0.031 H 4.372 -5.643 4.761 H 3.185 -6.690 1.258 H 1.908 -8.791 0.965 H 1.534 -10.254 2.961 H 2.452 -9.524 5.166 H 5.235 -5.045 0.776 H 2.928 -2.397 -1.171 H 4.368 -3.409 -1.384[\XYZ]

[V2000] ChemNLP 3D 39 43 0 0 0 0 0 0 0 0999 V2000 3.7432 1.9577 -3.1084 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3012 1.4756 -1.9795 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9370 2.2097 -1.2156 O 0 0 0 0 0 1 0 0 0 0 0 0 4.0922 0.0457 -1.7011 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6681 -0.4495 -0.5858 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6192 -1.7504 0.0087 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2743 -1.9466 1.1887 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0106 -0.7199 1.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3051 -0.0089 2.5937 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1759 -0.5351 1.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3139 -3.1617 1.8202 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3134 -3.4981 3.1964 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7697 -2.9330 4.1433 O 0 0 0 0 0 1 0 0 0 0 0 0 4.6099 -4.7674 2.9035 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1689 -5.7548 3.6955 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4516 -6.9771 3.3771 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9959 -7.3321 2.1070 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2877 -8.5100 1.9400 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0768 -9.3192 3.0484 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5828 -8.9125 4.2791 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2412 -7.7725 4.4404 N 0 0 0 0 0 2 0 0 0 0 0 0 4.6405 -4.4091 1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1359 -3.9596 0.5480 S 0 0 0 0 0 4 0 0 0 0 0 0 2.6296 -5.1174 -0.1629 O 0 0 0 0 0 1 0 0 0 0 0 0 2.2544 -3.2492 1.4464 O 0 0 0 0 0 1 0 0 0 0 0 0 3.7971 -2.8203 -0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2333 1.7606 1.1648 K 0 0 0 0 0 3 0 0 0 0 0 0 3.7967 2.9479 -3.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2404 1.3812 -3.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 -0.5394 -2.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2810 0.2657 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3718 -5.6426 4.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1849 -6.6901 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 -8.7913 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 -10.2538 2.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 -9.5245 5.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2354 -5.0450 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9279 -2.3975 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3684 -3.4088 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 30 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 1 0 8 27 1 0 9 27 1 0 10 27 1 0 11 12 1 0 11 22 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 22 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 33 1 0 18 19 1 0 18 34 1 0 19 20 1 0 19 35 1 0 20 21 1 0 20 36 1 0 22 23 1 0 22 37 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 38 1 0 26 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 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 3.743157 1.957740 -3.108388 0 M V30 2 C 4.301169 1.475574 -1.979490 0 VAL=3 M V30 3 O 4.936955 2.209667 -1.215596 0 VAL=1 M V30 4 C 4.092225 0.045697 -1.701140 0 VAL=3 M V30 5 C 4.668146 -0.449456 -0.585843 0 VAL=3 M V30 6 C 4.619245 -1.750367 0.008686 0 VAL=3 M V30 7 C 5.274289 -1.946566 1.188742 0 VAL=3 M V30 8 C 6.010640 -0.719857 1.872103 0 M V30 9 O 5.305137 -0.008900 2.593655 0 M V30 10 O 7.175891 -0.535124 1.502277 0 M V30 11 N 5.313923 -3.161722 1.820246 0 M V30 12 C 5.313370 -3.498141 3.196443 0 VAL=3 M V30 13 O 5.769745 -2.932997 4.143339 0 VAL=1 M V30 14 C 4.609949 -4.767366 2.903500 0 VAL=3 M V30 15 C 4.168932 -5.754831 3.695501 0 VAL=3 M V30 16 C 3.451596 -6.977052 3.377052 0 VAL=3 M V30 17 C 2.995865 -7.332053 2.106993 0 VAL=3 M V30 18 C 2.287707 -8.510047 1.939998 0 VAL=3 M V30 19 C 2.076775 -9.319226 3.048351 0 VAL=3 M V30 20 C 2.582811 -8.912504 4.279135 0 VAL=3 M V30 21 N 3.241221 -7.772478 4.440370 0 VAL=2 M V30 22 C 4.640468 -4.409126 1.437030 0 M V30 23 S 3.135894 -3.959634 0.548019 0 VAL=4 M V30 24 O 2.629637 -5.117382 -0.162904 0 VAL=1 M V30 25 O 2.254395 -3.249156 1.446363 0 VAL=1 M V30 26 C 3.797065 -2.820303 -0.664654 0 M V30 27 K 6.233267 1.760588 1.164811 0 VAL=3 M V30 28 H 3.796722 2.947943 -3.282452 0 M V30 29 H 3.240444 1.381205 -3.757935 0 M V30 30 H 3.477698 -0.539435 -2.375222 0 M V30 31 H 5.280967 0.265684 -0.031141 0 M V30 32 H 4.371828 -5.642646 4.761204 0 M V30 33 H 3.184860 -6.690116 1.257904 0 M V30 34 H 1.907636 -8.791253 0.965332 0 M V30 35 H 1.534085 -10.253842 2.961133 0 M V30 36 H 2.451878 -9.524492 5.165637 0 M V30 37 H 5.235360 -5.045003 0.775912 0 M V30 38 H 2.927916 -2.397482 -1.170991 0 M V30 39 H 4.368432 -3.408839 -1.384478 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 2 3 M V30 5 1 2 4 M V30 6 1 4 5 M V30 7 1 4 30 M V30 8 1 5 6 M V30 9 1 5 31 M V30 10 1 6 7 M V30 11 1 6 26 M V30 12 1 7 8 M V30 13 1 7 11 M V30 14 1 8 9 M V30 15 1 8 10 M V30 16 1 8 27 M V30 17 1 9 27 M V30 18 1 10 27 M V30 19 1 11 12 M V30 20 1 11 22 M V30 21 1 12 13 M V30 22 1 12 14 M V30 23 1 14 15 M V30 24 1 14 22 M V30 25 1 15 16 M V30 26 1 15 32 M V30 27 1 16 17 M V30 28 1 16 21 M V30 29 1 17 18 M V30 30 1 17 33 M V30 31 1 18 19 M V30 32 1 18 34 M V30 33 1 19 20 M V30 34 1 19 35 M V30 35 1 20 21 M V30 36 1 20 36 M V30 37 1 22 23 M V30 38 1 22 37 M V30 39 1 23 24 M V30 40 1 23 25 M V30 41 1 23 26 M V30 42 1 26 38 M V30 43 1 26 39 M V30 END BOND M V30 END CTAB M END [\V3000]

9932a8dc62c0c692c54a217988b6dd542ac6fb622ee2f2b21af5c1d124313f9d

[H]C1NC(C([H])C2C(O)N3C(C45O[K]4O5)C(C([H])C([H])C(O)N([H])[H])C([H])([H])S(O)(O)C23[H])C([H])C([H])C1[H]

[XYZ] 39 K1 H12 C16 S1 N3 O6 N 3.356 2.012 -2.683 C 4.197 1.344 -1.870 O 5.363 1.708 -1.704 C 3.644 0.175 -1.156 C 4.496 -0.541 -0.400 C 4.256 -1.636 0.506 C 5.181 -1.878 1.471 C 6.396 -0.884 1.658 O 7.434 -1.199 1.063 O 6.145 0.164 2.264 N 5.057 -2.999 2.277 C 4.743 -3.189 3.636 O 4.879 -2.476 4.584 C 4.231 -4.545 3.331 C 3.662 -5.560 3.990 C 3.312 -6.818 3.343 C 2.454 -7.737 3.946 C 2.164 -8.919 3.282 C 2.755 -9.149 2.048 C 3.611 -8.185 1.525 N 3.882 -7.051 2.151 C 4.558 -4.308 1.881 S 3.174 -4.159 0.701 O 3.627 -4.715 -0.560 O 1.952 -4.667 1.293 C 2.955 -2.381 0.470 K 7.144 1.138 0.248 H 3.691 2.836 -3.156 H 2.409 1.717 -2.844 H 2.582 -0.031 -1.211 H 5.548 -0.233 -0.447 H 3.454 -5.460 5.051 H 2.014 -7.519 4.911 H 1.492 -9.649 3.721 H 2.560 -10.060 1.496 H 4.102 -8.337 0.569 H 5.294 -4.951 1.397 H 2.294 -2.073 1.281 H 2.440 -2.270 -0.484[\XYZ]

[V2000] ChemNLP 3D 39 43 0 0 0 0 0 0 0 0999 V2000 3.3559 2.0116 -2.6831 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1968 1.3444 -1.8695 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3634 1.7083 -1.7039 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6438 0.1748 -1.1556 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4962 -0.5405 -0.3997 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2565 -1.6355 0.5064 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1809 -1.8779 1.4708 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3956 -0.8838 1.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4343 -1.1994 1.0634 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1453 0.1639 2.2635 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0571 -2.9992 2.2769 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7426 -3.1893 3.6356 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8791 -2.4758 4.5844 O 0 0 0 0 0 1 0 0 0 0 0 0 4.2312 -4.5453 3.3307 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6623 -5.5602 3.9898 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3123 -6.8175 3.3426 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4540 -7.7372 3.9456 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1641 -8.9194 3.2821 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7548 -9.1486 2.0480 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6105 -8.1855 1.5246 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8821 -7.0506 2.1511 N 0 0 0 0 0 2 0 0 0 0 0 0 4.5578 -4.3080 1.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1744 -4.1594 0.7009 S 0 0 0 0 0 4 0 0 0 0 0 0 3.6272 -4.7148 -0.5603 O 0 0 0 0 0 1 0 0 0 0 0 0 1.9519 -4.6672 1.2925 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9555 -2.3810 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1436 1.1381 0.2483 K 0 0 0 0 0 3 0 0 0 0 0 0 3.6909 2.8363 -3.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 1.7170 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 -0.0309 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 -0.2333 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 -5.4603 5.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0138 -7.5187 4.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -9.6486 3.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5595 -10.0602 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -8.3371 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2944 -4.9515 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 -2.0733 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 -2.2702 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 30 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 1 0 8 27 1 0 9 27 1 0 10 27 1 0 11 12 1 0 11 22 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 22 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 33 1 0 18 19 1 0 18 34 1 0 19 20 1 0 19 35 1 0 20 21 1 0 20 36 1 0 22 23 1 0 22 37 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 38 1 0 26 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 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 3.355869 2.011628 -2.683105 0 M V30 2 C 4.196831 1.344415 -1.869550 0 VAL=3 M V30 3 O 5.363440 1.708283 -1.703892 0 VAL=1 M V30 4 C 3.643841 0.174824 -1.155568 0 VAL=3 M V30 5 C 4.496240 -0.540518 -0.399702 0 VAL=3 M V30 6 C 4.256496 -1.635534 0.506442 0 VAL=3 M V30 7 C 5.180908 -1.877868 1.470777 0 VAL=3 M V30 8 C 6.395591 -0.883774 1.658435 0 M V30 9 O 7.434330 -1.199370 1.063399 0 M V30 10 O 6.145330 0.163885 2.263518 0 M V30 11 N 5.057090 -2.999208 2.276905 0 M V30 12 C 4.742633 -3.189333 3.635583 0 VAL=3 M V30 13 O 4.879146 -2.475814 4.584358 0 VAL=1 M V30 14 C 4.231152 -4.545314 3.330736 0 VAL=3 M V30 15 C 3.662309 -5.560226 3.989813 0 VAL=3 M V30 16 C 3.312346 -6.817529 3.342564 0 VAL=3 M V30 17 C 2.454009 -7.737232 3.945636 0 VAL=3 M V30 18 C 2.164072 -8.919450 3.282113 0 VAL=3 M V30 19 C 2.754814 -9.148602 2.048020 0 VAL=3 M V30 20 C 3.610522 -8.185459 1.524645 0 VAL=3 M V30 21 N 3.882142 -7.050554 2.151104 0 VAL=2 M V30 22 C 4.557759 -4.308042 1.881105 0 M V30 23 S 3.174434 -4.159369 0.700864 0 VAL=4 M V30 24 O 3.627172 -4.714822 -0.560300 0 VAL=1 M V30 25 O 1.951912 -4.667168 1.292518 0 VAL=1 M V30 26 C 2.955496 -2.381000 0.469839 0 M V30 27 K 7.143588 1.138125 0.248341 0 VAL=3 M V30 28 H 3.690882 2.836273 -3.156160 0 M V30 29 H 2.408772 1.717014 -2.843763 0 M V30 30 H 2.581996 -0.030877 -1.210548 0 M V30 31 H 5.548000 -0.233255 -0.447059 0 M V30 32 H 3.454021 -5.460304 5.050775 0 M V30 33 H 2.013815 -7.518683 4.911270 0 M V30 34 H 1.491732 -9.648561 3.721188 0 M V30 35 H 2.559529 -10.060199 1.496122 0 M V30 36 H 4.101926 -8.337066 0.568519 0 M V30 37 H 5.294393 -4.951460 1.396855 0 M V30 38 H 2.293704 -2.073290 1.281343 0 M V30 39 H 2.439680 -2.270167 -0.483829 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 2 3 M V30 5 1 2 4 M V30 6 1 4 5 M V30 7 1 4 30 M V30 8 1 5 6 M V30 9 1 5 31 M V30 10 1 6 7 M V30 11 1 6 26 M V30 12 1 7 8 M V30 13 1 7 11 M V30 14 1 8 9 M V30 15 1 8 10 M V30 16 1 8 27 M V30 17 1 9 27 M V30 18 1 10 27 M V30 19 1 11 12 M V30 20 1 11 22 M V30 21 1 12 13 M V30 22 1 12 14 M V30 23 1 14 15 M V30 24 1 14 22 M V30 25 1 15 16 M V30 26 1 15 32 M V30 27 1 16 17 M V30 28 1 16 21 M V30 29 1 17 18 M V30 30 1 17 33 M V30 31 1 18 19 M V30 32 1 18 34 M V30 33 1 19 20 M V30 34 1 19 35 M V30 35 1 20 21 M V30 36 1 20 36 M V30 37 1 22 23 M V30 38 1 22 37 M V30 39 1 23 24 M V30 40 1 23 25 M V30 41 1 23 26 M V30 42 1 26 38 M V30 43 1 26 39 M V30 END BOND M V30 END CTAB M END [\V3000]

782ed91e10897ced02e2401dfc8e1bd041b5dc6c6fbda2aacfc1fdd2804c5b3f

[H]C1NC(C([H])C2C(O)N3C(C45O[K]4O5)C(C([H])C([H])C(O)N([H])[H])C([H])([H])S(O)(O)C23[H])C([H])C([H])C1[H]

[XYZ] 39 K1 H12 C16 S1 N3 O6 N 3.865 1.620 -3.323 C 4.421 1.229 -2.161 O 5.448 1.765 -1.732 C 3.758 0.121 -1.446 C 4.359 -0.313 -0.321 C 4.090 -1.416 0.560 C 5.011 -1.682 1.529 C 6.244 -0.716 1.757 O 7.292 -1.085 1.213 O 6.007 0.347 2.340 N 4.958 -2.879 2.205 C 5.009 -3.330 3.535 O 5.365 -2.794 4.542 C 4.478 -4.648 3.112 C 4.087 -5.741 3.777 C 3.525 -6.977 3.258 C 3.398 -7.284 1.902 C 2.849 -8.501 1.533 C 2.441 -9.376 2.529 C 2.609 -9.001 3.857 N 3.142 -7.841 4.212 C 4.489 -4.152 1.688 S 2.931 -3.948 0.775 O 3.106 -4.619 -0.501 O 1.816 -4.340 1.614 C 2.795 -2.171 0.464 K 7.137 1.277 0.376 H 4.340 2.328 -3.858 H 3.045 1.188 -3.713 H 2.868 -0.327 -1.869 H 5.263 0.240 -0.047 H 4.191 -5.723 4.860 H 3.726 -6.583 1.145 H 2.740 -8.761 0.486 H 1.999 -10.334 2.282 H 2.310 -9.661 4.666 H 5.183 -4.613 0.980 H 2.095 -1.815 1.224 H 2.327 -2.080 -0.517[\XYZ]

[V2000] ChemNLP 3D 39 43 0 0 0 0 0 0 0 0999 V2000 3.8645 1.6197 -3.3233 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4214 1.2291 -2.1608 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4476 1.7647 -1.7319 O 0 0 0 0 0 1 0 0 0 0 0 0 3.7579 0.1212 -1.4455 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3590 -0.3132 -0.3214 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0902 -1.4161 0.5603 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0114 -1.6821 1.5295 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2439 -0.7163 1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2920 -1.0850 1.2133 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0073 0.3471 2.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9577 -2.8788 2.2052 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 -3.3304 3.5352 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3653 -2.7939 4.5419 O 0 0 0 0 0 1 0 0 0 0 0 0 4.4778 -4.6481 3.1115 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0867 -5.7407 3.7772 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5247 -6.9775 3.2579 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3981 -7.2837 1.9022 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8494 -8.5009 1.5331 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4406 -9.3759 2.5290 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6091 -9.0012 3.8570 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1415 -7.8410 4.2117 N 0 0 0 0 0 2 0 0 0 0 0 0 4.4890 -4.1515 1.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9312 -3.9479 0.7747 S 0 0 0 0 0 4 0 0 0 0 0 0 3.1058 -4.6190 -0.5007 O 0 0 0 0 0 1 0 0 0 0 0 0 1.8164 -4.3398 1.6139 O 0 0 0 0 0 1 0 0 0 0 0 0 2.7947 -2.1705 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1366 1.2767 0.3763 K 0 0 0 0 0 3 0 0 0 0 0 0 4.3397 2.3279 -3.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0451 1.1882 -3.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 -0.3265 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2629 0.2397 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -5.7231 4.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7262 -6.5828 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7397 -8.7612 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 -10.3337 2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3098 -9.6611 4.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1826 -4.6127 0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 -1.8151 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3272 -2.0804 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 30 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 1 0 8 27 1 0 9 27 1 0 10 27 1 0 11 12 1 0 11 22 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 22 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 33 1 0 18 19 1 0 18 34 1 0 19 20 1 0 19 35 1 0 20 21 1 0 20 36 1 0 22 23 1 0 22 37 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 38 1 0 26 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 43 0 0 0 M V30 BEGIN ATOM M V30 1 N 3.864541 1.619661 -3.323283 0 M V30 2 C 4.421406 1.229072 -2.160834 0 VAL=3 M V30 3 O 5.447644 1.764750 -1.731914 0 VAL=1 M V30 4 C 3.757934 0.121158 -1.445509 0 VAL=3 M V30 5 C 4.359004 -0.313237 -0.321387 0 VAL=3 M V30 6 C 4.090225 -1.416135 0.560339 0 VAL=3 M V30 7 C 5.011426 -1.682063 1.529486 0 VAL=3 M V30 8 C 6.243925 -0.716335 1.757004 0 M V30 9 O 7.292003 -1.084962 1.213346 0 M V30 10 O 6.007282 0.347113 2.339881 0 M V30 11 N 4.957702 -2.878797 2.205223 0 M V30 12 C 5.009388 -3.330379 3.535226 0 VAL=3 M V30 13 O 5.365338 -2.793861 4.541915 0 VAL=1 M V30 14 C 4.477839 -4.648116 3.111529 0 VAL=3 M V30 15 C 4.086679 -5.740661 3.777205 0 VAL=3 M V30 16 C 3.524683 -6.977463 3.257940 0 VAL=3 M V30 17 C 3.398062 -7.283691 1.902195 0 VAL=3 M V30 18 C 2.849354 -8.500936 1.533128 0 VAL=3 M V30 19 C 2.440572 -9.375864 2.529036 0 VAL=3 M V30 20 C 2.609091 -9.001234 3.857049 0 VAL=3 M V30 21 N 3.141522 -7.840992 4.211669 0 VAL=2 M V30 22 C 4.489031 -4.151536 1.687636 0 M V30 23 S 2.931241 -3.947885 0.774683 0 VAL=4 M V30 24 O 3.105847 -4.619035 -0.500726 0 VAL=1 M V30 25 O 1.816414 -4.339795 1.613868 0 VAL=1 M V30 26 C 2.794700 -2.170532 0.463637 0 M V30 27 K 7.136617 1.276731 0.376256 0 VAL=3 M V30 28 H 4.339656 2.327902 -3.857905 0 M V30 29 H 3.045105 1.188217 -3.712626 0 M V30 30 H 2.867646 -0.326503 -1.869466 0 M V30 31 H 5.262874 0.239746 -0.047276 0 M V30 32 H 4.190726 -5.723075 4.860366 0 M V30 33 H 3.726232 -6.582839 1.145200 0 M V30 34 H 2.739750 -8.761192 0.486226 0 M V30 35 H 1.999011 -10.333709 2.281743 0 M V30 36 H 2.309769 -9.661104 4.666468 0 M V30 37 H 5.182559 -4.612682 0.980264 0 M V30 38 H 2.094956 -1.815138 1.224449 0 M V30 39 H 2.327182 -2.080355 -0.517197 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 2 3 M V30 5 1 2 4 M V30 6 1 4 5 M V30 7 1 4 30 M V30 8 1 5 6 M V30 9 1 5 31 M V30 10 1 6 7 M V30 11 1 6 26 M V30 12 1 7 8 M V30 13 1 7 11 M V30 14 1 8 9 M V30 15 1 8 10 M V30 16 1 8 27 M V30 17 1 9 27 M V30 18 1 10 27 M V30 19 1 11 12 M V30 20 1 11 22 M V30 21 1 12 13 M V30 22 1 12 14 M V30 23 1 14 15 M V30 24 1 14 22 M V30 25 1 15 16 M V30 26 1 15 32 M V30 27 1 16 17 M V30 28 1 16 21 M V30 29 1 17 18 M V30 30 1 17 33 M V30 31 1 18 19 M V30 32 1 18 34 M V30 33 1 19 20 M V30 34 1 19 35 M V30 35 1 20 21 M V30 36 1 20 36 M V30 37 1 22 23 M V30 38 1 22 37 M V30 39 1 23 24 M V30 40 1 23 25 M V30 41 1 23 26 M V30 42 1 26 38 M V30 43 1 26 39 M V30 END BOND M V30 END CTAB M END [\V3000]

de227a660c95e3da2b6a2f993768d494aa0f4d553450b1d90bcf69de428286c1

[H]C1NC(C([H])C2C(O)N3C(C(O)O[Li])C(C([H])C([H])C(O)N([H])[H])C([H])([H])S(O)(O)C23[H])C([H])C([H])C1[H]

[XYZ] 39 Li1 H12 C16 S1 N3 O6 N 4.210 1.248 -3.859 C 4.808 0.829 -2.736 O 5.869 1.345 -2.342 C 4.154 -0.213 -1.927 C 4.943 -0.861 -1.048 C 4.619 -1.724 0.055 C 5.477 -1.815 1.110 C 6.792 -0.964 1.254 O 7.748 -1.509 1.762 O 6.707 0.194 0.752 N 5.258 -2.784 2.064 C 5.184 -2.856 3.466 O 5.477 -2.076 4.322 C 4.572 -4.204 3.364 C 4.016 -5.112 4.175 C 3.345 -6.292 3.646 C 2.506 -7.086 4.429 C 1.803 -8.115 3.821 C 1.961 -8.316 2.458 C 2.846 -7.504 1.759 N 3.528 -6.530 2.340 C 4.672 -4.096 1.866 S 3.135 -3.950 0.905 O 3.144 -4.965 -0.133 O 2.001 -3.885 1.806 C 3.248 -2.343 0.075 Li 6.683 1.044 -0.738 H 4.661 1.968 -4.404 H 3.399 0.803 -4.251 H 3.080 -0.338 -1.983 H 6.015 -0.675 -1.175 H 4.017 -4.954 5.248 H 2.390 -6.887 5.490 H 1.137 -8.742 4.400 H 1.406 -9.089 1.940 H 3.008 -7.631 0.694 H 5.300 -4.806 1.325 H 2.543 -1.711 0.620 H 2.876 -2.515 -0.936[\XYZ]

[V2000] ChemNLP 3D 39 41 0 0 0 0 0 0 0 0999 V2000 4.2101 1.2484 -3.8590 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8081 0.8293 -2.7356 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8689 1.3449 -2.3424 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1541 -0.2135 -1.9268 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9428 -0.8615 -1.0480 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6186 -1.7236 0.0547 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4766 -1.8150 1.1099 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7920 -0.9635 1.2535 C 0 0 0 0 0 3 0 0 0 0 0 0 7.7478 -1.5094 1.7615 O 0 0 0 0 0 1 0 0 0 0 0 0 6.7067 0.1942 0.7523 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2576 -2.7836 2.0643 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1839 -2.8559 3.4661 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4774 -2.0757 4.3223 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5716 -4.2043 3.3639 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0161 -5.1123 4.1747 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3453 -6.2918 3.6463 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5064 -7.0862 4.4294 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8032 -8.1152 3.8207 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9608 -8.3160 2.4576 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8457 -7.5035 1.7593 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5285 -6.5302 2.3397 N 0 0 0 0 0 2 0 0 0 0 0 0 4.6716 -4.0957 1.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1349 -3.9505 0.9048 S 0 0 0 0 0 4 0 0 0 0 0 0 3.1437 -4.9648 -0.1332 O 0 0 0 0 0 1 0 0 0 0 0 0 2.0006 -3.8853 1.8055 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2484 -2.3435 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6827 1.0443 -0.7377 Li 0 0 0 0 0 1 0 0 0 0 0 0 4.6609 1.9677 -4.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3992 0.8030 -4.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0802 -0.3377 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0146 -0.6751 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -4.9538 5.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 -6.8872 5.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 -8.7417 4.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 -9.0889 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0079 -7.6314 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2997 -4.8064 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5433 -1.7109 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -2.5155 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 30 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 1 0 10 27 1 0 11 12 1 0 11 22 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 22 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 33 1 0 18 19 1 0 18 34 1 0 19 20 1 0 19 35 1 0 20 21 1 0 20 36 1 0 22 23 1 0 22 37 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 38 1 0 26 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 N 4.210057 1.248385 -3.859003 0 M V30 2 C 4.808075 0.829262 -2.735588 0 VAL=3 M V30 3 O 5.868879 1.344943 -2.342385 0 VAL=1 M V30 4 C 4.154091 -0.213498 -1.926777 0 VAL=3 M V30 5 C 4.942763 -0.861453 -1.047971 0 VAL=3 M V30 6 C 4.618610 -1.723639 0.054718 0 VAL=3 M V30 7 C 5.476553 -1.815000 1.109872 0 VAL=3 M V30 8 C 6.792035 -0.963534 1.253523 0 VAL=3 M V30 9 O 7.747846 -1.509414 1.761544 0 VAL=1 M V30 10 O 6.706734 0.194230 0.752267 0 M V30 11 N 5.257554 -2.783633 2.064288 0 M V30 12 C 5.183911 -2.855903 3.466107 0 VAL=3 M V30 13 O 5.477358 -2.075733 4.322313 0 VAL=1 M V30 14 C 4.571585 -4.204282 3.363920 0 VAL=3 M V30 15 C 4.016110 -5.112251 4.174731 0 VAL=3 M V30 16 C 3.345258 -6.291846 3.646288 0 VAL=3 M V30 17 C 2.506430 -7.086183 4.429416 0 VAL=3 M V30 18 C 1.803192 -8.115236 3.820674 0 VAL=3 M V30 19 C 1.960823 -8.315971 2.457623 0 VAL=3 M V30 20 C 2.845685 -7.503541 1.759256 0 VAL=3 M V30 21 N 3.528467 -6.530227 2.339671 0 VAL=2 M V30 22 C 4.671643 -4.095733 1.866193 0 M V30 23 S 3.134896 -3.950480 0.904772 0 VAL=4 M V30 24 O 3.143734 -4.964826 -0.133195 0 VAL=1 M V30 25 O 2.000557 -3.885322 1.805531 0 VAL=1 M V30 26 C 3.248389 -2.343496 0.075478 0 M V30 27 Li 6.682733 1.044274 -0.737665 0 VAL=1 M V30 28 H 4.660908 1.967668 -4.404114 0 M V30 29 H 3.399156 0.802977 -4.251105 0 M V30 30 H 3.080172 -0.337722 -1.983224 0 M V30 31 H 6.014561 -0.675082 -1.174998 0 M V30 32 H 4.017023 -4.953750 5.248271 0 M V30 33 H 2.390276 -6.887228 5.490027 0 M V30 34 H 1.136755 -8.741672 4.400319 0 M V30 35 H 1.406354 -9.088912 1.939547 0 M V30 36 H 3.007893 -7.631403 0.693983 0 M V30 37 H 5.299715 -4.806367 1.325326 0 M V30 38 H 2.543305 -1.710915 0.619898 0 M V30 39 H 2.876317 -2.515485 -0.935729 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 2 3 M V30 5 1 2 4 M V30 6 1 4 5 M V30 7 1 4 30 M V30 8 1 5 6 M V30 9 1 5 31 M V30 10 1 6 7 M V30 11 1 6 26 M V30 12 1 7 8 M V30 13 1 7 11 M V30 14 1 8 9 M V30 15 1 8 10 M V30 16 1 10 27 M V30 17 1 11 12 M V30 18 1 11 22 M V30 19 1 12 13 M V30 20 1 12 14 M V30 21 1 14 15 M V30 22 1 14 22 M V30 23 1 15 16 M V30 24 1 15 32 M V30 25 1 16 17 M V30 26 1 16 21 M V30 27 1 17 18 M V30 28 1 17 33 M V30 29 1 18 19 M V30 30 1 18 34 M V30 31 1 19 20 M V30 32 1 19 35 M V30 33 1 20 21 M V30 34 1 20 36 M V30 35 1 22 23 M V30 36 1 22 37 M V30 37 1 23 24 M V30 38 1 23 25 M V30 39 1 23 26 M V30 40 1 26 38 M V30 41 1 26 39 M V30 END BOND M V30 END CTAB M END [\V3000]

4bfe696841b715ddba8c55110b10834f5c9013c2c4c6bc90ffecd27f1c591f0a

[H]C1NC(C([H])C2C(O)N3C(C(O)O[Li])C(C([H])C([H])C(O)N([H])[H])C([H])([H])S(O)(O)C23[H])C([H])C([H])C1[H]

[XYZ] 39 Li1 H12 C16 S1 N3 O6 N 4.397 1.542 -3.860 C 4.911 1.069 -2.715 O 5.712 1.752 -2.051 C 4.466 -0.238 -2.224 C 5.213 -0.794 -1.246 C 4.928 -1.882 -0.356 C 5.581 -1.945 0.839 C 6.657 -0.860 1.262 O 7.728 -1.277 1.646 O 6.283 0.328 1.064 N 5.382 -2.985 1.710 C 5.273 -3.050 3.116 O 5.617 -2.291 3.970 C 4.551 -4.342 3.013 C 4.078 -5.204 3.924 C 3.323 -6.434 3.730 C 2.905 -6.916 2.488 C 2.106 -8.045 2.430 C 1.776 -8.684 3.615 C 2.277 -8.176 4.808 N 3.019 -7.081 4.868 C 4.612 -4.211 1.509 S 3.121 -3.712 0.625 O 2.436 -4.874 0.090 O 2.386 -2.795 1.467 C 3.812 -2.815 -0.759 Li 6.153 1.382 -0.317 H 4.745 2.427 -4.188 H 3.750 1.027 -4.436 H 3.531 -0.652 -2.575 H 6.179 -0.308 -1.076 H 4.254 -4.960 4.969 H 3.186 -6.401 1.579 H 1.746 -8.411 1.477 H 1.142 -9.563 3.613 H 2.064 -8.671 5.752 H 5.117 -4.983 0.925 H 2.971 -2.256 -1.170 H 4.136 -3.556 -1.492[\XYZ]

[V2000] ChemNLP 3D 39 41 0 0 0 0 0 0 0 0999 V2000 4.3971 1.5419 -3.8602 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9111 1.0692 -2.7146 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7120 1.7516 -2.0515 O 0 0 0 0 0 1 0 0 0 0 0 0 4.4664 -0.2382 -2.2241 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2128 -0.7939 -1.2462 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9285 -1.8817 -0.3563 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5813 -1.9450 0.8389 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6565 -0.8597 1.2621 C 0 0 0 0 0 3 0 0 0 0 0 0 7.7282 -1.2768 1.6457 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2834 0.3278 1.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3820 -2.9853 1.7103 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2735 -3.0504 3.1161 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6174 -2.2915 3.9697 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5510 -4.3418 3.0132 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0778 -5.2035 3.9237 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3233 -6.4343 3.7299 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9045 -6.9161 2.4882 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1061 -8.0452 2.4298 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7756 -8.6844 3.6153 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2770 -8.1763 4.8082 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0192 -7.0807 4.8683 N 0 0 0 0 0 2 0 0 0 0 0 0 4.6123 -4.2111 1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 -3.7125 0.6254 S 0 0 0 0 0 4 0 0 0 0 0 0 2.4357 -4.8740 0.0900 O 0 0 0 0 0 1 0 0 0 0 0 0 2.3857 -2.7954 1.4672 O 0 0 0 0 0 1 0 0 0 0 0 0 3.8124 -2.8152 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1526 1.3823 -0.3172 Li 0 0 0 0 0 1 0 0 0 0 0 0 4.7445 2.4271 -4.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7504 1.0273 -4.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -0.6517 -2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -0.3079 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2543 -4.9605 4.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1863 -6.4013 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7461 -8.4110 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 -9.5633 3.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 -8.6708 5.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 -4.9825 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 -2.2560 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 -3.5564 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 30 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 1 0 10 27 1 0 11 12 1 0 11 22 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 22 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 33 1 0 18 19 1 0 18 34 1 0 19 20 1 0 19 35 1 0 20 21 1 0 20 36 1 0 22 23 1 0 22 37 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 38 1 0 26 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 N 4.397120 1.541858 -3.860197 0 M V30 2 C 4.911098 1.069238 -2.714596 0 VAL=3 M V30 3 O 5.712041 1.751570 -2.051496 0 VAL=1 M V30 4 C 4.466407 -0.238200 -2.224063 0 VAL=3 M V30 5 C 5.212846 -0.793878 -1.246224 0 VAL=3 M V30 6 C 4.928474 -1.881689 -0.356309 0 VAL=3 M V30 7 C 5.581282 -1.944971 0.838864 0 VAL=3 M V30 8 C 6.656501 -0.859706 1.262091 0 VAL=3 M V30 9 O 7.728166 -1.276762 1.645682 0 VAL=1 M V30 10 O 6.283436 0.327756 1.063527 0 M V30 11 N 5.381956 -2.985258 1.710341 0 M V30 12 C 5.273479 -3.050411 3.116123 0 VAL=3 M V30 13 O 5.617377 -2.291500 3.969668 0 VAL=1 M V30 14 C 4.550992 -4.341786 3.013220 0 VAL=3 M V30 15 C 4.077797 -5.203546 3.923673 0 VAL=3 M V30 16 C 3.323264 -6.434280 3.729930 0 VAL=3 M V30 17 C 2.904537 -6.916061 2.488202 0 VAL=3 M V30 18 C 2.106068 -8.045227 2.429827 0 VAL=3 M V30 19 C 1.775605 -8.684395 3.615285 0 VAL=3 M V30 20 C 2.277030 -8.176258 4.808205 0 VAL=3 M V30 21 N 3.019168 -7.080690 4.868274 0 VAL=2 M V30 22 C 4.612337 -4.211122 1.509314 0 M V30 23 S 3.120519 -3.712478 0.625398 0 VAL=4 M V30 24 O 2.435720 -4.873982 0.089966 0 VAL=1 M V30 25 O 2.385705 -2.795389 1.467242 0 VAL=1 M V30 26 C 3.812437 -2.815234 -0.759129 0 M V30 27 Li 6.152603 1.382294 -0.317218 0 VAL=1 M V30 28 H 4.744510 2.427096 -4.188282 0 M V30 29 H 3.750406 1.027326 -4.435556 0 M V30 30 H 3.531468 -0.651720 -2.575044 0 M V30 31 H 6.179271 -0.307922 -1.076238 0 M V30 32 H 4.254259 -4.960463 4.969339 0 M V30 33 H 3.186261 -6.401340 1.579289 0 M V30 34 H 1.746091 -8.411012 1.477169 0 M V30 35 H 1.142084 -9.563318 3.612948 0 M V30 36 H 2.064330 -8.670824 5.752149 0 M V30 37 H 5.117225 -4.982537 0.925002 0 M V30 38 H 2.970579 -2.256034 -1.169669 0 M V30 39 H 4.135731 -3.556448 -1.491996 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 2 3 M V30 5 1 2 4 M V30 6 1 4 5 M V30 7 1 4 30 M V30 8 1 5 6 M V30 9 1 5 31 M V30 10 1 6 7 M V30 11 1 6 26 M V30 12 1 7 8 M V30 13 1 7 11 M V30 14 1 8 9 M V30 15 1 8 10 M V30 16 1 10 27 M V30 17 1 11 12 M V30 18 1 11 22 M V30 19 1 12 13 M V30 20 1 12 14 M V30 21 1 14 15 M V30 22 1 14 22 M V30 23 1 15 16 M V30 24 1 15 32 M V30 25 1 16 17 M V30 26 1 16 21 M V30 27 1 17 18 M V30 28 1 17 33 M V30 29 1 18 19 M V30 30 1 18 34 M V30 31 1 19 20 M V30 32 1 19 35 M V30 33 1 20 21 M V30 34 1 20 36 M V30 35 1 22 23 M V30 36 1 22 37 M V30 37 1 23 24 M V30 38 1 23 25 M V30 39 1 23 26 M V30 40 1 26 38 M V30 41 1 26 39 M V30 END BOND M V30 END CTAB M END [\V3000]

3f9cdba45b1195a665f7af133044b2b3eb273f875ad340c14b15b5a32e8f218c

[H]C1NC(C([H])C2C(O)N3C4C(O)O[Li]OC(N([H])[H])C([H])C([H])C4C([H])([H])S(O)(O)C23[H])C([H])C([H])C1[H]

[XYZ] 39 Li1 H12 C16 S1 N3 O6 N 4.119 0.791 -3.849 C 4.686 0.550 -2.669 O 5.825 0.975 -2.381 C 3.999 -0.319 -1.720 C 4.526 -0.359 -0.501 C 4.403 -1.312 0.567 C 5.497 -1.657 1.273 C 6.898 -1.157 1.086 O 7.146 -0.560 -0.027 O 7.737 -1.351 1.965 N 5.385 -2.715 2.203 C 5.093 -2.766 3.586 O 5.263 -1.977 4.456 C 4.475 -4.114 3.436 C 3.848 -5.033 4.160 C 3.281 -6.218 3.535 C 2.386 -7.047 4.196 C 1.852 -8.124 3.513 C 2.227 -8.356 2.197 C 3.138 -7.494 1.627 N 3.663 -6.468 2.277 C 4.687 -3.989 1.952 S 3.184 -3.777 0.922 O 3.464 -4.285 -0.402 O 2.012 -4.244 1.630 C 3.084 -1.953 0.848 Li 6.827 0.419 -1.234 H 4.599 1.339 -4.535 H 3.212 0.450 -4.093 H 3.210 -0.983 -2.050 H 5.306 0.388 -0.332 H 3.712 -4.920 5.230 H 2.101 -6.837 5.219 H 1.143 -8.784 4.002 H 1.813 -9.186 1.639 H 3.487 -7.626 0.608 H 5.319 -4.724 1.459 H 2.715 -1.655 1.829 H 2.348 -1.703 0.084[\XYZ]

[V2000] ChemNLP 3D 39 42 0 0 0 0 0 0 0 0999 V2000 4.1186 0.7913 -3.8485 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6857 0.5497 -2.6693 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8250 0.9750 -2.3812 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9995 -0.3192 -1.7203 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5259 -0.3591 -0.5008 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4025 -1.3118 0.5675 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4966 -1.6572 1.2732 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8981 -1.1572 1.0858 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1464 -0.5602 -0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7368 -1.3513 1.9653 O 0 0 0 0 0 1 0 0 0 0 0 0 5.3848 -2.7148 2.2034 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0934 -2.7663 3.5863 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2630 -1.9769 4.4561 O 0 0 0 0 0 1 0 0 0 0 0 0 4.4750 -4.1137 3.4356 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8480 -5.0330 4.1595 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2809 -6.2178 3.5352 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3861 -7.0473 4.1958 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8522 -8.1237 3.5127 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2267 -8.3564 2.1965 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1377 -7.4941 1.6270 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6635 -6.4675 2.2773 N 0 0 0 0 0 2 0 0 0 0 0 0 4.6873 -3.9894 1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 -3.7768 0.9220 S 0 0 0 0 0 4 0 0 0 0 0 0 3.4636 -4.2852 -0.4015 O 0 0 0 0 0 1 0 0 0 0 0 0 2.0123 -4.2436 1.6297 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0839 -1.9527 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8267 0.4190 -1.2340 Li 0 0 0 0 0 2 0 0 0 0 0 0 4.5990 1.3393 -4.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 0.4497 -4.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2103 -0.9825 -2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3060 0.3881 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -4.9203 5.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 -6.8374 5.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 -8.7836 4.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8131 -9.1860 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4866 -7.6265 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3185 -4.7241 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7148 -1.6546 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3483 -1.7034 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 4 1 0 3 27 1 0 4 5 1 0 4 30 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 1 0 9 27 1 0 11 12 1 0 11 22 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 22 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 33 1 0 18 19 1 0 18 34 1 0 19 20 1 0 19 35 1 0 20 21 1 0 20 36 1 0 22 23 1 0 22 37 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 38 1 0 26 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 N 4.118587 0.791312 -3.848528 0 M V30 2 C 4.685706 0.549720 -2.669314 0 VAL=3 M V30 3 O 5.825006 0.975043 -2.381237 0 M V30 4 C 3.999459 -0.319191 -1.720319 0 VAL=3 M V30 5 C 4.525864 -0.359079 -0.500795 0 VAL=3 M V30 6 C 4.402525 -1.311768 0.567469 0 VAL=3 M V30 7 C 5.496594 -1.657151 1.273239 0 VAL=3 M V30 8 C 6.898070 -1.157214 1.085801 0 VAL=3 M V30 9 O 7.146375 -0.560222 -0.027068 0 M V30 10 O 7.736768 -1.351253 1.965338 0 VAL=1 M V30 11 N 5.384782 -2.714804 2.203360 0 M V30 12 C 5.093380 -2.766319 3.586314 0 VAL=3 M V30 13 O 5.263018 -1.976920 4.456092 0 VAL=1 M V30 14 C 4.475031 -4.113742 3.435634 0 VAL=3 M V30 15 C 3.847986 -5.032991 4.159525 0 VAL=3 M V30 16 C 3.280892 -6.217845 3.535249 0 VAL=3 M V30 17 C 2.386138 -7.047321 4.195820 0 VAL=3 M V30 18 C 1.852155 -8.123706 3.512719 0 VAL=3 M V30 19 C 2.226736 -8.356383 2.196535 0 VAL=3 M V30 20 C 3.137716 -7.494103 1.626953 0 VAL=3 M V30 21 N 3.663493 -6.467546 2.277274 0 VAL=2 M V30 22 C 4.687252 -3.989389 1.951763 0 M V30 23 S 3.184036 -3.776774 0.921966 0 VAL=4 M V30 24 O 3.463600 -4.285243 -0.401532 0 VAL=1 M V30 25 O 2.012277 -4.243567 1.629679 0 VAL=1 M V30 26 C 3.083867 -1.952660 0.847672 0 M V30 27 Li 6.826654 0.419008 -1.234009 0 VAL=2 M V30 28 H 4.598992 1.339273 -4.534624 0 M V30 29 H 3.211993 0.449702 -4.093122 0 M V30 30 H 3.210344 -0.982527 -2.050073 0 M V30 31 H 5.306007 0.388079 -0.332388 0 M V30 32 H 3.712045 -4.920288 5.230132 0 M V30 33 H 2.100937 -6.837436 5.218681 0 M V30 34 H 1.142713 -8.783586 4.001870 0 M V30 35 H 1.813132 -9.185957 1.639294 0 M V30 36 H 3.486627 -7.626454 0.608172 0 M V30 37 H 5.318531 -4.724087 1.458565 0 M V30 38 H 2.714828 -1.654572 1.829075 0 M V30 39 H 2.348318 -1.703445 0.084056 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 2 3 M V30 5 1 2 4 M V30 6 1 3 27 M V30 7 1 4 5 M V30 8 1 4 30 M V30 9 1 5 6 M V30 10 1 5 31 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 7 8 M V30 14 1 7 11 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 9 27 M V30 18 1 11 12 M V30 19 1 11 22 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 14 15 M V30 23 1 14 22 M V30 24 1 15 16 M V30 25 1 15 32 M V30 26 1 16 17 M V30 27 1 16 21 M V30 28 1 17 18 M V30 29 1 17 33 M V30 30 1 18 19 M V30 31 1 18 34 M V30 32 1 19 20 M V30 33 1 19 35 M V30 34 1 20 21 M V30 35 1 20 36 M V30 36 1 22 23 M V30 37 1 22 37 M V30 38 1 23 24 M V30 39 1 23 25 M V30 40 1 23 26 M V30 41 1 26 38 M V30 42 1 26 39 M V30 END BOND M V30 END CTAB M END [\V3000]

f0f3c5bc6f23d23be67aa55fc681fe367007237259e9ab5965d7a479b7e5bb55

[H]C1NC(C([H])C2C(O)N3C(C(O)O)C(C([H])C([H])C(O[Li])N([H])[H])C([H])([H])S(O)(O)C23[H])C([H])C([H])C1[H]

[XYZ] 39 Li1 H12 C16 S1 N3 O6 N 6.968 1.333 -2.953 C 5.804 0.860 -2.497 O 4.737 1.187 -3.102 C 5.802 -0.005 -1.348 C 4.638 -0.506 -0.854 C 4.462 -1.393 0.246 C 5.429 -1.681 1.174 C 6.910 -1.000 1.257 O 7.743 -1.780 0.811 O 6.938 0.134 1.697 N 5.197 -2.740 2.013 C 5.229 -3.002 3.392 O 5.642 -2.368 4.319 C 4.520 -4.287 3.170 C 4.034 -5.225 3.990 C 3.318 -6.448 3.663 C 3.025 -6.876 2.367 C 2.340 -8.066 2.186 C 1.968 -8.797 3.305 C 2.306 -8.309 4.562 N 2.965 -7.173 4.737 C 4.538 -3.999 1.692 S 2.981 -3.673 0.818 O 3.028 -4.395 -0.442 O 1.861 -3.914 1.709 C 3.059 -1.903 0.476 Li 3.263 1.485 -3.739 H 6.950 1.932 -3.764 H 7.852 1.121 -2.524 H 6.760 -0.264 -0.918 H 3.716 -0.224 -1.378 H 4.187 -5.082 5.057 H 3.325 -6.285 1.512 H 2.099 -8.414 1.187 H 1.424 -9.729 3.209 H 2.039 -8.854 5.463 H 5.129 -4.644 1.037 H 2.615 -1.435 1.357 H 2.405 -1.743 -0.382[\XYZ]

[V2000] ChemNLP 3D 39 41 0 0 0 0 0 0 0 0999 V2000 6.9682 1.3330 -2.9533 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8044 0.8600 -2.4965 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7373 1.1873 -3.1022 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8020 -0.0050 -1.3484 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6379 -0.5055 -0.8539 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4621 -1.3928 0.2457 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4290 -1.6809 1.1739 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9101 -1.0003 1.2567 C 0 0 0 0 0 3 0 0 0 0 0 0 7.7430 -1.7805 0.8106 O 0 0 0 0 0 1 0 0 0 0 0 0 6.9377 0.1340 1.6967 O 0 0 0 0 0 1 0 0 0 0 0 0 5.1965 -2.7403 2.0131 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2286 -3.0021 3.3921 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6420 -2.3681 4.3186 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5204 -4.2868 3.1704 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0335 -5.2252 3.9904 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3178 -6.4483 3.6631 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0246 -6.8760 2.3674 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3403 -8.0662 2.1855 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9677 -8.7968 3.3049 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3060 -8.3092 4.5617 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9651 -7.1731 4.7370 N 0 0 0 0 0 2 0 0 0 0 0 0 4.5384 -3.9985 1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9809 -3.6728 0.8176 S 0 0 0 0 0 4 0 0 0 0 0 0 3.0278 -4.3948 -0.4424 O 0 0 0 0 0 1 0 0 0 0 0 0 1.8606 -3.9136 1.7087 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0593 -1.9025 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 1.4848 -3.7393 Li 0 0 0 0 0 1 0 0 0 0 0 0 6.9500 1.9316 -3.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8520 1.1215 -2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7602 -0.2641 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7163 -0.2237 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1872 -5.0815 5.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -6.2854 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0989 -8.4143 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -9.7288 3.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0393 -8.8538 5.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1286 -4.6437 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 -1.4355 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 -1.7430 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 4 1 0 3 27 1 0 4 5 1 0 4 30 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 1 0 11 12 1 0 11 22 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 22 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 33 1 0 18 19 1 0 18 34 1 0 19 20 1 0 19 35 1 0 20 21 1 0 20 36 1 0 22 23 1 0 22 37 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 38 1 0 26 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 N 6.968216 1.333047 -2.953333 0 M V30 2 C 5.804364 0.860008 -2.496544 0 VAL=3 M V30 3 O 4.737277 1.187273 -3.102192 0 M V30 4 C 5.802026 -0.004955 -1.348430 0 VAL=3 M V30 5 C 4.637882 -0.505501 -0.853950 0 VAL=3 M V30 6 C 4.462125 -1.392837 0.245685 0 VAL=3 M V30 7 C 5.428982 -1.680943 1.173914 0 VAL=3 M V30 8 C 6.910143 -1.000331 1.256729 0 VAL=3 M V30 9 O 7.742994 -1.780466 0.810589 0 VAL=1 M V30 10 O 6.937729 0.134038 1.696676 0 VAL=1 M V30 11 N 5.196534 -2.740294 2.013108 0 M V30 12 C 5.228575 -3.002147 3.392069 0 VAL=3 M V30 13 O 5.642005 -2.368127 4.318585 0 VAL=1 M V30 14 C 4.520439 -4.286793 3.170435 0 VAL=3 M V30 15 C 4.033545 -5.225166 3.990372 0 VAL=3 M V30 16 C 3.317755 -6.448327 3.663103 0 VAL=3 M V30 17 C 3.024557 -6.876023 2.367403 0 VAL=3 M V30 18 C 2.340269 -8.066160 2.185546 0 VAL=3 M V30 19 C 1.967660 -8.796799 3.304907 0 VAL=3 M V30 20 C 2.305981 -8.309225 4.561651 0 VAL=3 M V30 21 N 2.965069 -7.173067 4.736978 0 VAL=2 M V30 22 C 4.538360 -3.998526 1.692032 0 M V30 23 S 2.980873 -3.672758 0.817561 0 VAL=4 M V30 24 O 3.027841 -4.394757 -0.442384 0 VAL=1 M V30 25 O 1.860576 -3.913552 1.708709 0 VAL=1 M V30 26 C 3.059295 -1.902545 0.475710 0 M V30 27 Li 3.262894 1.484827 -3.739331 0 VAL=1 M V30 28 H 6.949990 1.931551 -3.764310 0 M V30 29 H 7.851960 1.121500 -2.523504 0 M V30 30 H 6.760243 -0.264053 -0.917546 0 M V30 31 H 3.716280 -0.223658 -1.378209 0 M V30 32 H 4.187156 -5.081527 5.057313 0 M V30 33 H 3.324797 -6.285447 1.511898 0 M V30 34 H 2.098876 -8.414263 1.187479 0 M V30 35 H 1.424037 -9.728770 3.208929 0 M V30 36 H 2.039278 -8.853763 5.462982 0 M V30 37 H 5.128614 -4.643710 1.036818 0 M V30 38 H 2.614526 -1.435464 1.357469 0 M V30 39 H 2.405195 -1.742954 -0.382285 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 2 3 M V30 5 1 2 4 M V30 6 1 3 27 M V30 7 1 4 5 M V30 8 1 4 30 M V30 9 1 5 6 M V30 10 1 5 31 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 7 8 M V30 14 1 7 11 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 11 12 M V30 18 1 11 22 M V30 19 1 12 13 M V30 20 1 12 14 M V30 21 1 14 15 M V30 22 1 14 22 M V30 23 1 15 16 M V30 24 1 15 32 M V30 25 1 16 17 M V30 26 1 16 21 M V30 27 1 17 18 M V30 28 1 17 33 M V30 29 1 18 19 M V30 30 1 18 34 M V30 31 1 19 20 M V30 32 1 19 35 M V30 33 1 20 21 M V30 34 1 20 36 M V30 35 1 22 23 M V30 36 1 22 37 M V30 37 1 23 24 M V30 38 1 23 25 M V30 39 1 23 26 M V30 40 1 26 38 M V30 41 1 26 39 M V30 END BOND M V30 END CTAB M END [\V3000]

cd19eec98fdb05339e09bc2bcaeef3d836ae67bbac7dbd12b094db92e0b7b65b

[H]C1NC(C([H])C2C(O)N3C(C(O)O)C(C([H])C([H])C(O[Li])N([H])[H])C([H])([H])S(O)(O)C23[H])C([H])C([H])C1[H]

[XYZ] 39 Li1 H12 C16 S1 N3 O6 N 6.715 1.779 -2.626 C 5.682 0.983 -2.340 O 4.735 0.887 -3.178 C 5.683 0.259 -1.093 C 4.624 -0.515 -0.740 C 4.450 -1.340 0.413 C 5.425 -1.651 1.322 C 7.024 -1.382 1.198 O 7.530 -2.415 0.781 O 7.430 -0.272 1.490 N 5.101 -2.655 2.217 C 5.092 -2.869 3.592 O 5.473 -2.205 4.517 C 4.416 -4.176 3.388 C 3.931 -5.160 4.149 C 3.333 -6.373 3.608 C 2.571 -7.221 4.412 C 2.020 -8.363 3.853 C 2.260 -8.624 2.511 C 3.040 -7.732 1.784 N 3.564 -6.636 2.314 C 4.468 -3.926 1.905 S 2.935 -3.604 0.986 O 3.019 -4.289 -0.291 O 1.774 -3.840 1.827 C 3.044 -1.824 0.676 Li 3.365 0.624 -4.032 H 6.727 2.261 -3.513 H 7.506 1.899 -2.016 H 6.546 0.377 -0.452 H 3.766 -0.511 -1.426 H 3.981 -5.071 5.229 H 2.405 -6.977 5.456 H 1.415 -9.033 4.454 H 1.851 -9.506 2.033 H 3.254 -7.909 0.734 H 5.073 -4.585 1.279 H 2.640 -1.369 1.582 H 2.364 -1.632 -0.156[\XYZ]

[V2000] ChemNLP 3D 39 41 0 0 0 0 0 0 0 0999 V2000 6.7151 1.7786 -2.6257 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6817 0.9829 -2.3397 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7354 0.8871 -3.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6827 0.2585 -1.0931 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6241 -0.5146 -0.7400 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4496 -1.3398 0.4132 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4249 -1.6509 1.3222 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0243 -1.3820 1.1979 C 0 0 0 0 0 3 0 0 0 0 0 0 7.5301 -2.4150 0.7808 O 0 0 0 0 0 1 0 0 0 0 0 0 7.4299 -0.2725 1.4903 O 0 0 0 0 0 1 0 0 0 0 0 0 5.1012 -2.6555 2.2173 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0925 -2.8692 3.5924 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4725 -2.2054 4.5167 O 0 0 0 0 0 1 0 0 0 0 0 0 4.4161 -4.1755 3.3878 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9310 -5.1601 4.1491 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3330 -6.3726 3.6079 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5706 -7.2208 4.4124 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0199 -8.3625 3.8528 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2605 -8.6243 2.5114 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0400 -7.7318 1.7841 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5637 -6.6360 2.3145 N 0 0 0 0 0 2 0 0 0 0 0 0 4.4682 -3.9265 1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 -3.6036 0.9863 S 0 0 0 0 0 4 0 0 0 0 0 0 3.0190 -4.2892 -0.2906 O 0 0 0 0 0 1 0 0 0 0 0 0 1.7743 -3.8398 1.8271 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0442 -1.8237 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 0.6240 -4.0322 Li 0 0 0 0 0 1 0 0 0 0 0 0 6.7268 2.2608 -3.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5065 1.8989 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5463 0.3765 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7664 -0.5110 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 -5.0705 5.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -6.9766 5.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 -9.0328 4.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -9.5060 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2537 -7.9088 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0728 -4.5854 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 -1.3687 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 -1.6315 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 4 1 0 3 27 1 0 4 5 1 0 4 30 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 26 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 1 0 11 12 1 0 11 22 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 22 1 0 15 16 1 0 15 32 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 33 1 0 18 19 1 0 18 34 1 0 19 20 1 0 19 35 1 0 20 21 1 0 20 36 1 0 22 23 1 0 22 37 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 38 1 0 26 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 N 6.715068 1.778590 -2.625703 0 M V30 2 C 5.681703 0.982914 -2.339670 0 VAL=3 M V30 3 O 4.735392 0.887113 -3.177852 0 M V30 4 C 5.682729 0.258525 -1.093128 0 VAL=3 M V30 5 C 4.624065 -0.514597 -0.739980 0 VAL=3 M V30 6 C 4.449568 -1.339814 0.413167 0 VAL=3 M V30 7 C 5.424891 -1.650944 1.322187 0 VAL=3 M V30 8 C 7.024305 -1.381969 1.197877 0 VAL=3 M V30 9 O 7.530094 -2.415013 0.780839 0 VAL=1 M V30 10 O 7.429877 -0.272451 1.490289 0 VAL=1 M V30 11 N 5.101202 -2.655457 2.217265 0 M V30 12 C 5.092466 -2.869220 3.592418 0 VAL=3 M V30 13 O 5.472504 -2.205411 4.516692 0 VAL=1 M V30 14 C 4.416132 -4.175537 3.387834 0 VAL=3 M V30 15 C 3.931008 -5.160122 4.149122 0 VAL=3 M V30 16 C 3.333021 -6.372631 3.607886 0 VAL=3 M V30 17 C 2.570580 -7.220765 4.412446 0 VAL=3 M V30 18 C 2.019867 -8.362544 3.852798 0 VAL=3 M V30 19 C 2.260462 -8.624270 2.511375 0 VAL=3 M V30 20 C 3.040035 -7.731840 1.784148 0 VAL=3 M V30 21 N 3.563654 -6.635959 2.314484 0 VAL=2 M V30 22 C 4.468206 -3.926474 1.904702 0 M V30 23 S 2.934549 -3.603583 0.986253 0 VAL=4 M V30 24 O 3.018997 -4.289176 -0.290636 0 VAL=1 M V30 25 O 1.774275 -3.839782 1.827137 0 VAL=1 M V30 26 C 3.044192 -1.823736 0.675853 0 M V30 27 Li 3.365122 0.624046 -4.032201 0 VAL=1 M V30 28 H 6.726836 2.260796 -3.512613 0 M V30 29 H 7.506458 1.898877 -2.016310 0 M V30 30 H 6.546296 0.376529 -0.452455 0 M V30 31 H 3.766360 -0.511016 -1.426427 0 M V30 32 H 3.981403 -5.070522 5.229499 0 M V30 33 H 2.404855 -6.976637 5.455815 0 M V30 34 H 1.415306 -9.032835 4.454355 0 M V30 35 H 1.850703 -9.505973 2.033051 0 M V30 36 H 3.253708 -7.908803 0.733667 0 M V30 37 H 5.072807 -4.585368 1.278800 0 M V30 38 H 2.639670 -1.368731 1.581951 0 M V30 39 H 2.363979 -1.631513 -0.155680 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 2 3 M V30 5 1 2 4 M V30 6 1 3 27 M V30 7 1 4 5 M V30 8 1 4 30 M V30 9 1 5 6 M V30 10 1 5 31 M V30 11 1 6 7 M V30 12 1 6 26 M V30 13 1 7 8 M V30 14 1 7 11 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 11 12 M V30 18 1 11 22 M V30 19 1 12 13 M V30 20 1 12 14 M V30 21 1 14 15 M V30 22 1 14 22 M V30 23 1 15 16 M V30 24 1 15 32 M V30 25 1 16 17 M V30 26 1 16 21 M V30 27 1 17 18 M V30 28 1 17 33 M V30 29 1 18 19 M V30 30 1 18 34 M V30 31 1 19 20 M V30 32 1 19 35 M V30 33 1 20 21 M V30 34 1 20 36 M V30 35 1 22 23 M V30 36 1 22 37 M V30 37 1 23 24 M V30 38 1 23 25 M V30 39 1 23 26 M V30 40 1 26 38 M V30 41 1 26 39 M V30 END BOND M V30 END CTAB M END [\V3000]

540b7663bc0ac3b7b24715fd2f9f6b07a2df10dd8152bd660ab5303c5c3f2dc6

[H]C1C([H])C2NC(C1[H])C([H])([H])C1C([H])C(Cl)C([H])C([H])C1OC([H])([H])C1C([H])C([H])C(Cl)C([H])C1Cl[K]OC2O

[XYZ] 41 K1 H13 C20 N1 Cl3 O3 O 2.443 1.853 3.309 C 2.542 0.850 2.566 O 1.653 0.115 2.138 C 3.998 0.445 2.141 C 4.220 -0.830 1.630 C 5.500 -1.211 1.265 C 6.530 -0.296 1.420 C 6.237 0.961 1.937 C 7.334 1.993 2.101 C 7.082 2.935 3.256 C 6.704 2.438 4.500 C 6.425 3.305 5.550 Cl 5.712 2.683 6.995 C 6.650 4.669 5.421 C 7.043 5.178 4.190 C 7.195 4.328 3.094 O 7.422 4.774 1.826 C 7.463 6.160 1.533 C 6.214 6.935 1.917 C 6.386 8.223 2.421 C 5.316 9.019 2.787 C 4.023 8.528 2.647 Cl 2.678 9.496 3.086 C 3.820 7.250 2.143 C 4.907 6.459 1.782 Cl 4.560 4.885 1.161 N 4.999 1.330 2.285 K 4.036 3.420 3.709 H 3.378 -1.508 1.530 H 5.696 -2.200 0.866 H 7.548 -0.549 1.148 H 7.416 2.571 1.173 H 8.294 1.488 2.254 H 6.596 1.364 4.647 H 6.514 5.336 6.268 H 7.216 6.243 4.092 H 7.621 6.215 0.449 H 8.333 6.616 2.027 H 7.393 8.613 2.534 H 5.482 10.010 3.191 H 2.808 6.870 2.014[\XYZ]

[V2000] ChemNLP 3D 41 44 0 0 0 0 0 0 0 0999 V2000 2.4435 1.8533 3.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5424 0.8503 2.5659 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6529 0.1152 2.1381 O 0 0 0 0 0 1 0 0 0 0 0 0 3.9979 0.4448 2.1413 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2200 -0.8304 1.6302 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4999 -1.2114 1.2654 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5303 -0.2955 1.4198 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2365 0.9606 1.9368 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3338 1.9927 2.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0818 2.9350 3.2561 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7042 2.4381 4.4998 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4252 3.3050 5.5497 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7124 2.6830 6.9954 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6503 4.6689 5.4207 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0435 5.1782 4.1895 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1947 4.3277 3.0940 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4215 4.7739 1.8265 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 6.1601 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 6.9354 1.9168 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3864 8.2235 2.4211 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3157 9.0191 2.7870 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0232 8.5278 2.6469 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6782 9.4964 3.0862 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 7.2503 2.1432 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9075 6.4594 1.7824 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5601 4.8855 1.1613 Cl 0 0 0 0 0 2 0 0 0 0 0 0 4.9990 1.3301 2.2852 N 0 0 0 0 0 2 0 0 0 0 0 0 4.0358 3.4198 3.7094 K 0 0 0 0 0 2 0 0 0 0 0 0 3.3775 -1.5079 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6956 -2.2000 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5484 -0.5494 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4162 2.5706 1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2940 1.4878 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5957 1.3644 4.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5142 5.3363 6.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2158 6.2431 4.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6206 6.2149 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3328 6.6164 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3933 8.6127 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4817 10.0099 3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8076 6.8705 2.0143 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 27 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 8 9 1 0 8 27 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 35 1 0 15 16 1 0 15 36 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 37 1 0 18 38 1 0 19 20 1 0 19 25 1 0 20 21 1 0 20 39 1 0 21 22 1 0 21 40 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 41 1 0 25 26 1 0 26 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 41 44 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.443485 1.853278 3.309000 0 M V30 2 C 2.542409 0.850275 2.565868 0 VAL=3 M V30 3 O 1.652872 0.115160 2.138121 0 VAL=1 M V30 4 C 3.997921 0.444846 2.141297 0 VAL=3 M V30 5 C 4.220016 -0.830412 1.630235 0 VAL=3 M V30 6 C 5.499923 -1.211393 1.265378 0 VAL=3 M V30 7 C 6.530343 -0.295549 1.419766 0 VAL=3 M V30 8 C 6.236503 0.960623 1.936815 0 VAL=3 M V30 9 C 7.333833 1.992666 2.100750 0 M V30 10 C 7.081807 2.934972 3.256135 0 VAL=3 M V30 11 C 6.704196 2.438072 4.499767 0 VAL=3 M V30 12 C 6.425243 3.305005 5.549697 0 VAL=3 M V30 13 Cl 5.712401 2.682990 6.995370 0 M V30 14 C 6.650344 4.668902 5.420677 0 VAL=3 M V30 15 C 7.043483 5.178157 4.189513 0 VAL=3 M V30 16 C 7.194689 4.327710 3.094045 0 VAL=3 M V30 17 O 7.421525 4.773885 1.826487 0 M V30 18 C 7.462530 6.160126 1.533442 0 M V30 19 C 6.214406 6.935445 1.916821 0 VAL=3 M V30 20 C 6.386375 8.223460 2.421120 0 VAL=3 M V30 21 C 5.315714 9.019090 2.786969 0 VAL=3 M V30 22 C 4.023227 8.527850 2.646915 0 VAL=3 M V30 23 Cl 2.678242 9.496389 3.086200 0 M V30 24 C 3.819750 7.250288 2.143204 0 VAL=3 M V30 25 C 4.907497 6.459355 1.782361 0 VAL=3 M V30 26 Cl 4.560057 4.885454 1.161323 0 VAL=2 M V30 27 N 4.999026 1.330110 2.285207 0 VAL=2 M V30 28 K 4.035794 3.419800 3.709362 0 VAL=2 M V30 29 H 3.377502 -1.507884 1.530467 0 M V30 30 H 5.695636 -2.200043 0.866118 0 M V30 31 H 7.548377 -0.549400 1.148252 0 M V30 32 H 7.416236 2.570599 1.172896 0 M V30 33 H 8.293986 1.487785 2.254367 0 M V30 34 H 6.595678 1.364439 4.647164 0 M V30 35 H 6.514198 5.336273 6.267736 0 M V30 36 H 7.215839 6.243051 4.092071 0 M V30 37 H 7.620635 6.214918 0.449160 0 M V30 38 H 8.332766 6.616419 2.027338 0 M V30 39 H 7.393258 8.612728 2.533621 0 M V30 40 H 5.481651 10.009885 3.191247 0 M V30 41 H 2.807627 6.870478 2.014318 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 27 M V30 7 1 5 6 M V30 8 1 5 29 M V30 9 1 6 7 M V30 10 1 6 30 M V30 11 1 7 8 M V30 12 1 7 31 M V30 13 1 8 9 M V30 14 1 8 27 M V30 15 1 9 10 M V30 16 1 9 32 M V30 17 1 9 33 M V30 18 1 10 11 M V30 19 1 10 16 M V30 20 1 11 12 M V30 21 1 11 34 M V30 22 1 12 13 M V30 23 1 12 14 M V30 24 1 14 15 M V30 25 1 14 35 M V30 26 1 15 16 M V30 27 1 15 36 M V30 28 1 16 17 M V30 29 1 17 18 M V30 30 1 18 19 M V30 31 1 18 37 M V30 32 1 18 38 M V30 33 1 19 20 M V30 34 1 19 25 M V30 35 1 20 21 M V30 36 1 20 39 M V30 37 1 21 22 M V30 38 1 21 40 M V30 39 1 22 23 M V30 40 1 22 24 M V30 41 1 24 25 M V30 42 1 24 41 M V30 43 1 25 26 M V30 44 1 26 28 M V30 END BOND M V30 END CTAB M END [\V3000]

2ce4de6a9823d36b90d596217b2f394c0d5fc0cae6720c58c4db3ac4c8570491

[H]C1C([H])C2C(O)O[K]3ClC4C([H])C(Cl)C([H])C([H])C4C([H])([H])OC4C([H])C([H])C(Cl)C([H])C4C([H])([H])C(C1[H])N23

[XYZ] 41 K1 H13 C20 N1 Cl3 O3 O 2.646 2.718 0.236 C 2.442 1.601 0.761 O 1.473 0.848 0.659 C 3.590 1.102 1.718 C 3.397 0.061 2.618 C 4.426 -0.290 3.482 C 5.619 0.415 3.418 C 5.743 1.433 2.479 C 7.012 2.250 2.323 C 7.523 2.720 3.666 C 8.457 1.946 4.348 C 8.895 2.310 5.616 Cl 10.056 1.334 6.437 C 8.382 3.444 6.230 C 7.452 4.226 5.562 C 7.027 3.879 4.282 O 6.136 4.654 3.569 C 5.835 5.956 4.085 C 5.167 6.775 3.007 C 5.797 7.907 2.500 C 5.216 8.663 1.493 C 3.988 8.269 0.968 Cl 3.275 9.158 -0.314 C 3.326 7.158 1.478 C 3.913 6.422 2.501 Cl 3.051 5.075 3.151 N 4.761 1.755 1.643 K 4.489 4.108 0.897 H 2.444 -0.455 2.643 H 4.310 -1.094 4.198 H 6.444 0.178 4.078 H 6.793 3.115 1.666 H 7.776 1.632 1.839 H 8.868 1.060 3.877 H 8.715 3.726 7.221 H 7.058 5.097 6.068 H 6.767 6.450 4.390 H 5.176 5.859 4.959 H 6.754 8.214 2.911 H 5.718 9.547 1.115 H 2.343 6.883 1.101[\XYZ]

[V2000] ChemNLP 3D 41 45 0 0 0 0 0 0 0 0999 V2000 2.6455 2.7182 0.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4419 1.6005 0.7606 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4726 0.8477 0.6589 O 0 0 0 0 0 1 0 0 0 0 0 0 3.5900 1.1023 1.7177 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3975 0.0607 2.6181 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4261 -0.2901 3.4817 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6192 0.4146 3.4177 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7434 1.4327 2.4791 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0120 2.2503 2.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5226 2.7202 3.6658 C 0 0 0 0 0 3 0 0 0 0 0 0 8.4568 1.9465 4.3483 C 0 0 0 0 0 3 0 0 0 0 0 0 8.8952 2.3102 5.6164 C 0 0 0 0 0 3 0 0 0 0 0 0 10.0558 1.3343 6.4373 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3825 3.4438 6.2298 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4524 4.2261 5.5623 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0271 3.8787 4.2822 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1362 4.6541 3.5687 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8351 5.9559 4.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1673 6.7749 3.0067 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7970 7.9074 2.5002 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2156 8.6633 1.4929 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9883 8.2688 0.9677 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2750 9.1576 -0.3141 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3259 7.1576 1.4785 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9128 6.4224 2.5006 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0506 5.0751 3.1514 Cl 0 0 0 0 0 2 0 0 0 0 0 0 4.7607 1.7549 1.6428 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4887 4.1078 0.8968 K 0 0 0 0 0 3 0 0 0 0 0 0 2.4443 -0.4552 2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 -1.0943 4.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4436 0.1778 4.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7930 3.1149 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7755 1.6322 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 1.0603 3.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7149 3.7257 7.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0584 5.0966 6.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7668 6.4501 4.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 5.8595 4.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7538 8.2144 2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 9.5475 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 6.8827 1.1007 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 27 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 8 9 1 0 8 27 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 35 1 0 15 16 1 0 15 36 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 37 1 0 18 38 1 0 19 20 1 0 19 25 1 0 20 21 1 0 20 39 1 0 21 22 1 0 21 40 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 41 1 0 25 26 1 0 26 28 1 0 27 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 41 45 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.645519 2.718244 0.235963 0 M V30 2 C 2.441901 1.600511 0.760619 0 VAL=3 M V30 3 O 1.472557 0.847692 0.658924 0 VAL=1 M V30 4 C 3.589962 1.102281 1.717744 0 VAL=3 M V30 5 C 3.397486 0.060652 2.618112 0 VAL=3 M V30 6 C 4.426108 -0.290093 3.481731 0 VAL=3 M V30 7 C 5.619200 0.414598 3.417651 0 VAL=3 M V30 8 C 5.743369 1.432749 2.479082 0 VAL=3 M V30 9 C 7.012020 2.250269 2.323104 0 M V30 10 C 7.522599 2.720227 3.665777 0 VAL=3 M V30 11 C 8.456839 1.946493 4.348321 0 VAL=3 M V30 12 C 8.895201 2.310203 5.616440 0 VAL=3 M V30 13 Cl 10.055820 1.334313 6.437276 0 M V30 14 C 8.382454 3.443829 6.229809 0 VAL=3 M V30 15 C 7.452375 4.226084 5.562330 0 VAL=3 M V30 16 C 7.027123 3.878726 4.282177 0 VAL=3 M V30 17 O 6.136150 4.654113 3.568663 0 M V30 18 C 5.835091 5.955938 4.084645 0 M V30 19 C 5.167264 6.774920 3.006697 0 VAL=3 M V30 20 C 5.796956 7.907391 2.500171 0 VAL=3 M V30 21 C 5.215635 8.663255 1.492881 0 VAL=3 M V30 22 C 3.988335 8.268815 0.967739 0 VAL=3 M V30 23 Cl 3.275011 9.157579 -0.314147 0 M V30 24 C 3.325901 7.157562 1.478494 0 VAL=3 M V30 25 C 3.912762 6.422373 2.500638 0 VAL=3 M V30 26 Cl 3.050624 5.075117 3.151439 0 VAL=2 M V30 27 N 4.760691 1.754929 1.642811 0 M V30 28 K 4.488658 4.107783 0.896753 0 VAL=3 M V30 29 H 2.444300 -0.455215 2.643217 0 M V30 30 H 4.310397 -1.094322 4.198114 0 M V30 31 H 6.443635 0.177809 4.078180 0 M V30 32 H 6.792979 3.114883 1.665570 0 M V30 33 H 7.775549 1.632174 1.838992 0 M V30 34 H 8.868066 1.060268 3.877469 0 M V30 35 H 8.714940 3.725653 7.220817 0 M V30 36 H 7.058441 5.096645 6.067522 0 M V30 37 H 6.766811 6.450106 4.389793 0 M V30 38 H 5.175546 5.859481 4.958893 0 M V30 39 H 6.753767 8.214391 2.911369 0 M V30 40 H 5.718090 9.547490 1.115136 0 M V30 41 H 2.342570 6.882698 1.100732 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 27 M V30 7 1 5 6 M V30 8 1 5 29 M V30 9 1 6 7 M V30 10 1 6 30 M V30 11 1 7 8 M V30 12 1 7 31 M V30 13 1 8 9 M V30 14 1 8 27 M V30 15 1 9 10 M V30 16 1 9 32 M V30 17 1 9 33 M V30 18 1 10 11 M V30 19 1 10 16 M V30 20 1 11 12 M V30 21 1 11 34 M V30 22 1 12 13 M V30 23 1 12 14 M V30 24 1 14 15 M V30 25 1 14 35 M V30 26 1 15 16 M V30 27 1 15 36 M V30 28 1 16 17 M V30 29 1 17 18 M V30 30 1 18 19 M V30 31 1 18 37 M V30 32 1 18 38 M V30 33 1 19 20 M V30 34 1 19 25 M V30 35 1 20 21 M V30 36 1 20 39 M V30 37 1 21 22 M V30 38 1 21 40 M V30 39 1 22 23 M V30 40 1 22 24 M V30 41 1 24 25 M V30 42 1 24 41 M V30 43 1 25 26 M V30 44 1 26 28 M V30 45 1 27 28 M V30 END BOND M V30 END CTAB M END [\V3000]

32b51ece959b8419e6d19e588ff408c02ebf65f944b0b398274574dc9804aaa8

[H]C1C([H])C2NC(C1[H])C13O[K]1(O3)ClC1C([H])C([H])C(C(Cl)C1[H])C([H])([H])OC1C([H])C([H])C(Cl)C([H])C1C2([H])[H]

[XYZ] 41 K1 H13 C20 N1 Cl3 O3 O 6.182 3.605 0.153 C 4.960 3.564 -0.103 O 4.412 4.011 -1.140 C 4.029 2.952 0.954 C 2.751 2.517 0.616 C 1.952 1.954 1.599 C 2.464 1.837 2.883 C 3.754 2.293 3.140 C 4.361 2.176 4.519 C 5.867 2.115 4.452 C 6.488 1.113 3.713 C 7.870 1.065 3.614 Cl 8.612 -0.198 2.699 C 8.657 2.017 4.247 C 8.050 3.017 4.991 C 6.662 3.070 5.093 O 6.036 4.014 5.878 C 6.330 5.386 5.667 C 5.779 5.865 4.337 C 6.633 6.145 3.275 C 6.136 6.591 2.057 C 4.765 6.752 1.899 Cl 4.135 7.357 0.408 C 3.892 6.466 2.940 C 4.403 6.015 4.151 Cl 3.311 5.669 5.430 N 4.508 2.850 2.195 K 6.094 5.679 -0.853 H 2.401 2.613 -0.406 H 0.951 1.604 1.369 H 1.873 1.393 3.676 H 3.968 1.282 5.017 H 4.051 3.040 5.117 H 5.889 0.369 3.201 H 9.737 1.975 4.165 H 8.663 3.748 5.507 H 7.410 5.577 5.722 H 5.837 5.920 6.487 H 7.705 6.035 3.402 H 6.818 6.841 1.235 H 2.824 6.603 2.811[\XYZ]

[V2000] ChemNLP 3D 41 46 0 0 0 0 0 0 0 0999 V2000 6.1820 3.6046 0.1527 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 3.5643 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4123 4.0107 -1.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0286 2.9522 0.9535 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7514 2.5166 0.6160 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9521 1.9536 1.5995 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4637 1.8366 2.8828 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7539 2.2933 3.1396 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3611 2.1756 4.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8674 2.1149 4.4516 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4882 1.1132 3.7130 C 0 0 0 0 0 3 0 0 0 0 0 0 7.8702 1.0650 3.6136 C 0 0 0 0 0 3 0 0 0 0 0 0 8.6122 -0.1976 2.6985 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6574 2.0169 4.2467 C 0 0 0 0 0 3 0 0 0 0 0 0 8.0504 3.0170 4.9909 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6616 3.0702 5.0934 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0361 4.0137 5.8779 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3296 5.3864 5.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7793 5.8646 4.3369 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6326 6.1454 3.2749 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1361 6.5908 2.0568 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7647 6.7523 1.8993 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1347 7.3567 0.4082 Cl 0 0 0 0 0 2 0 0 0 0 0 0 3.8919 6.4656 2.9395 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4029 6.0153 4.1507 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3109 5.6693 5.4298 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5082 2.8498 2.1950 N 0 0 0 0 0 2 0 0 0 0 0 0 6.0940 5.6795 -0.8528 K 0 0 0 0 0 4 0 0 0 0 0 0 2.4011 2.6128 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9513 1.6036 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8732 1.3929 3.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9685 1.2824 5.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 3.0402 5.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8894 0.3686 3.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7372 1.9754 4.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6629 3.7478 5.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4099 5.5769 5.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8367 5.9204 6.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7050 6.0348 3.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8183 6.8405 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 6.6030 2.8114 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 27 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 8 9 1 0 8 27 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 35 1 0 15 16 1 0 15 36 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 37 1 0 18 38 1 0 19 20 1 0 19 25 1 0 20 21 1 0 20 39 1 0 21 22 1 0 21 40 1 0 22 23 1 0 22 24 1 0 23 28 1 0 24 25 1 0 24 41 1 0 25 26 1 0 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 46 0 0 0 M V30 BEGIN ATOM M V30 1 O 6.181974 3.604569 0.152715 0 M V30 2 C 4.959939 3.564304 -0.102943 0 M V30 3 O 4.412335 4.010722 -1.139706 0 M V30 4 C 4.028587 2.952192 0.953520 0 VAL=3 M V30 5 C 2.751388 2.516650 0.615976 0 VAL=3 M V30 6 C 1.952089 1.953566 1.599497 0 VAL=3 M V30 7 C 2.463691 1.836582 2.882819 0 VAL=3 M V30 8 C 3.753896 2.293273 3.139585 0 VAL=3 M V30 9 C 4.361104 2.175648 4.519340 0 M V30 10 C 5.867450 2.114946 4.451608 0 VAL=3 M V30 11 C 6.488242 1.113199 3.713038 0 VAL=3 M V30 12 C 7.870224 1.064996 3.613648 0 VAL=3 M V30 13 Cl 8.612214 -0.197618 2.698526 0 M V30 14 C 8.657433 2.016926 4.246663 0 VAL=3 M V30 15 C 8.050392 3.017005 4.990859 0 VAL=3 M V30 16 C 6.661607 3.070223 5.093357 0 VAL=3 M V30 17 O 6.036085 4.013720 5.877856 0 M V30 18 C 6.329575 5.386439 5.666998 0 M V30 19 C 5.779298 5.864551 4.336930 0 VAL=3 M V30 20 C 6.632642 6.145361 3.274930 0 VAL=3 M V30 21 C 6.136104 6.590806 2.056823 0 VAL=3 M V30 22 C 4.764657 6.752320 1.899273 0 VAL=3 M V30 23 Cl 4.134736 7.356665 0.408208 0 VAL=2 M V30 24 C 3.891869 6.465642 2.939501 0 VAL=3 M V30 25 C 4.402921 6.015309 4.150720 0 VAL=3 M V30 26 Cl 3.310921 5.669302 5.429834 0 M V30 27 N 4.508244 2.849803 2.195042 0 VAL=2 M V30 28 K 6.093993 5.679450 -0.852772 0 VAL=4 M V30 29 H 2.401074 2.612799 -0.406356 0 M V30 30 H 0.951318 1.603559 1.369466 0 M V30 31 H 1.873221 1.392880 3.676054 0 M V30 32 H 3.968487 1.282380 5.016994 0 M V30 33 H 4.051469 3.040223 5.117220 0 M V30 34 H 5.889406 0.368600 3.201033 0 M V30 35 H 9.737233 1.975409 4.165316 0 M V30 36 H 8.662940 3.747797 5.506584 0 M V30 37 H 7.409851 5.576853 5.721564 0 M V30 38 H 5.836744 5.920379 6.487455 0 M V30 39 H 7.705014 6.034797 3.402235 0 M V30 40 H 6.818317 6.840520 1.234864 0 M V30 41 H 2.824003 6.602961 2.811415 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 27 M V30 9 1 5 6 M V30 10 1 5 29 M V30 11 1 6 7 M V30 12 1 6 30 M V30 13 1 7 8 M V30 14 1 7 31 M V30 15 1 8 9 M V30 16 1 8 27 M V30 17 1 9 10 M V30 18 1 9 32 M V30 19 1 9 33 M V30 20 1 10 11 M V30 21 1 10 16 M V30 22 1 11 12 M V30 23 1 11 34 M V30 24 1 12 13 M V30 25 1 12 14 M V30 26 1 14 15 M V30 27 1 14 35 M V30 28 1 15 16 M V30 29 1 15 36 M V30 30 1 16 17 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 37 M V30 34 1 18 38 M V30 35 1 19 20 M V30 36 1 19 25 M V30 37 1 20 21 M V30 38 1 20 39 M V30 39 1 21 22 M V30 40 1 21 40 M V30 41 1 22 23 M V30 42 1 22 24 M V30 43 1 23 28 M V30 44 1 24 25 M V30 45 1 24 41 M V30 46 1 25 26 M V30 END BOND M V30 END CTAB M END [\V3000]

21003f7d498abf2cea9b7de3b94c1b5c8c92ab465dd91657a33d14d576c6d22b

[H]C1C([H])C2NC(C1[H])C([H])([H])C1C([H])C(Cl[K]OC2O)C([H])C([H])C1OC([H])([H])C1C([H])C([H])C(Cl)C([H])C1Cl

[XYZ] 41 K1 H13 C20 N1 Cl3 O3 O 2.997 3.469 -1.263 C 3.264 2.367 -0.733 O 2.766 1.267 -0.955 C 4.342 2.392 0.407 C 4.359 1.341 1.320 C 5.291 1.333 2.344 C 6.210 2.369 2.400 C 6.149 3.375 1.442 C 7.105 4.550 1.491 C 6.293 5.751 1.897 C 5.708 6.555 0.932 C 4.796 7.540 1.292 Cl 3.941 8.382 0.036 C 4.543 7.811 2.627 C 5.162 7.045 3.610 C 5.985 5.977 3.252 O 6.552 5.113 4.127 C 6.069 4.981 5.470 C 6.210 3.522 5.865 C 7.428 3.047 6.341 C 7.589 1.715 6.701 C 6.515 0.845 6.584 Cl 6.688 -0.804 7.041 C 5.296 1.293 6.095 C 5.151 2.624 5.724 Cl 3.633 3.140 5.085 N 5.227 3.402 0.470 K 3.825 5.492 -0.790 H 3.627 0.547 1.213 H 5.313 0.541 3.085 H 6.964 2.411 3.178 H 7.552 4.708 0.504 H 7.900 4.362 2.218 H 5.945 6.400 -0.128 H 3.862 8.608 2.909 H 4.975 7.280 4.653 H 5.016 5.282 5.533 H 6.667 5.618 6.135 H 8.265 3.728 6.436 H 8.544 1.360 7.064 H 4.461 0.612 5.999[\XYZ]

[V2000] ChemNLP 3D 41 44 0 0 0 0 0 0 0 0999 V2000 2.9973 3.4691 -1.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 2.3669 -0.7327 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7663 1.2667 -0.9554 O 0 0 0 0 0 1 0 0 0 0 0 0 4.3418 2.3924 0.4068 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3591 1.3415 1.3201 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2910 1.3332 2.3444 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2100 2.3689 2.3997 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1488 3.3749 1.4419 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1047 4.5498 1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2930 5.7514 1.8973 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7077 6.5550 0.9324 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7956 7.5399 1.2919 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9411 8.3824 0.0364 Cl 0 0 0 0 0 2 0 0 0 0 0 0 4.5432 7.8105 2.6274 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1619 7.0452 3.6097 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9852 5.9775 3.2516 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5518 5.1126 4.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0694 4.9806 5.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2101 3.5223 5.8645 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4278 3.0467 6.3413 C 0 0 0 0 0 3 0 0 0 0 0 0 7.5892 1.7153 6.7005 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5149 0.8453 6.5840 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6877 -0.8040 7.0412 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2965 1.2926 6.0945 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1509 2.6245 5.7239 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6326 3.1403 5.0851 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2269 3.4025 0.4700 N 0 0 0 0 0 2 0 0 0 0 0 0 3.8252 5.4925 -0.7904 K 0 0 0 0 0 2 0 0 0 0 0 0 3.6274 0.5475 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3133 0.5411 3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9639 2.4111 3.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5517 4.7079 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9003 4.3619 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9453 6.4003 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8624 8.6077 2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9749 7.2800 4.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0155 5.2821 5.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6668 5.6182 6.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2649 3.7281 6.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 1.3599 7.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4607 0.6116 5.9991 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 27 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 8 9 1 0 8 27 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 14 1 0 13 28 1 0 14 15 1 0 14 35 1 0 15 16 1 0 15 36 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 37 1 0 18 38 1 0 19 20 1 0 19 25 1 0 20 21 1 0 20 39 1 0 21 22 1 0 21 40 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 41 1 0 25 26 1 0 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 44 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.997313 3.469099 -1.262922 0 M V30 2 C 3.264009 2.366853 -0.732657 0 VAL=3 M V30 3 O 2.766291 1.266694 -0.955385 0 VAL=1 M V30 4 C 4.341771 2.392404 0.406785 0 VAL=3 M V30 5 C 4.359112 1.341478 1.320141 0 VAL=3 M V30 6 C 5.291004 1.333208 2.344383 0 VAL=3 M V30 7 C 6.209961 2.368903 2.399715 0 VAL=3 M V30 8 C 6.148810 3.374918 1.441886 0 VAL=3 M V30 9 C 7.104658 4.549826 1.490592 0 M V30 10 C 6.292974 5.751450 1.897310 0 VAL=3 M V30 11 C 5.707671 6.555009 0.932401 0 VAL=3 M V30 12 C 4.795581 7.539929 1.291882 0 VAL=3 M V30 13 Cl 3.941092 8.382431 0.036397 0 VAL=2 M V30 14 C 4.543224 7.810546 2.627434 0 VAL=3 M V30 15 C 5.161887 7.045218 3.609740 0 VAL=3 M V30 16 C 5.985195 5.977498 3.251583 0 VAL=3 M V30 17 O 6.551815 5.112581 4.127488 0 M V30 18 C 6.069389 4.980614 5.470346 0 M V30 19 C 6.210134 3.522303 5.864517 0 VAL=3 M V30 20 C 7.427832 3.046723 6.341298 0 VAL=3 M V30 21 C 7.589187 1.715278 6.700530 0 VAL=3 M V30 22 C 6.514932 0.845310 6.584032 0 VAL=3 M V30 23 Cl 6.687654 -0.804034 7.041154 0 M V30 24 C 5.296486 1.292599 6.094548 0 VAL=3 M V30 25 C 5.150916 2.624470 5.723862 0 VAL=3 M V30 26 Cl 3.632602 3.140274 5.085139 0 M V30 27 N 5.226876 3.402484 0.470033 0 VAL=2 M V30 28 K 3.825231 5.492489 -0.790388 0 VAL=2 M V30 29 H 3.627441 0.547454 1.213019 0 M V30 30 H 5.313330 0.541125 3.085378 0 M V30 31 H 6.963919 2.411056 3.178245 0 M V30 32 H 7.551726 4.707945 0.503860 0 M V30 33 H 7.900344 4.361854 2.217985 0 M V30 34 H 5.945305 6.400348 -0.127674 0 M V30 35 H 3.862393 8.607657 2.908755 0 M V30 36 H 4.974876 7.279959 4.652769 0 M V30 37 H 5.015518 5.282087 5.532887 0 M V30 38 H 6.666758 5.618232 6.135376 0 M V30 39 H 8.264887 3.728141 6.436255 0 M V30 40 H 8.544229 1.359944 7.064452 0 M V30 41 H 4.460693 0.611611 5.999122 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 27 M V30 7 1 5 6 M V30 8 1 5 29 M V30 9 1 6 7 M V30 10 1 6 30 M V30 11 1 7 8 M V30 12 1 7 31 M V30 13 1 8 9 M V30 14 1 8 27 M V30 15 1 9 10 M V30 16 1 9 32 M V30 17 1 9 33 M V30 18 1 10 11 M V30 19 1 10 16 M V30 20 1 11 12 M V30 21 1 11 34 M V30 22 1 12 13 M V30 23 1 12 14 M V30 24 1 13 28 M V30 25 1 14 15 M V30 26 1 14 35 M V30 27 1 15 16 M V30 28 1 15 36 M V30 29 1 16 17 M V30 30 1 17 18 M V30 31 1 18 19 M V30 32 1 18 37 M V30 33 1 18 38 M V30 34 1 19 20 M V30 35 1 19 25 M V30 36 1 20 21 M V30 37 1 20 39 M V30 38 1 21 22 M V30 39 1 21 40 M V30 40 1 22 23 M V30 41 1 22 24 M V30 42 1 24 25 M V30 43 1 24 41 M V30 44 1 25 26 M V30 END BOND M V30 END CTAB M END [\V3000]

b2fc69d1ee6d24912d4c066f84b413f112f4e5396b8a77a960d2607db43a37dc

[H]C1C([H])C(C(O)O)NC(C([H])([H])C2C([H])C(Cl)C([H])C([H])C2O2[K]ClC3C([H])C(Cl)C([H])C([H])C3C2([H])[H])C1[H]

[XYZ] 41 K1 H13 C20 N1 Cl3 O3 O 4.532 3.322 -3.258 C 4.839 4.064 -2.318 O 5.706 4.930 -2.207 C 3.964 3.830 -1.008 C 3.092 2.750 -0.878 C 2.401 2.553 0.305 C 2.597 3.460 1.344 C 3.461 4.531 1.137 C 3.759 5.605 2.161 C 5.197 5.563 2.619 C 6.172 5.908 1.688 C 7.514 5.966 2.042 Cl 8.699 6.385 0.867 C 7.895 5.704 3.352 C 6.940 5.328 4.279 C 5.600 5.218 3.919 O 4.609 4.784 4.805 C 4.957 4.433 6.155 C 5.751 3.132 6.246 C 7.039 3.104 6.785 C 7.786 1.937 6.816 C 7.254 0.763 6.292 Cl 8.195 -0.672 6.275 C 5.962 0.751 5.793 C 5.227 1.924 5.786 Cl 3.588 1.813 5.221 N 4.111 4.691 -0.006 K 2.247 4.120 4.598 H 2.964 2.067 -1.713 H 1.720 1.721 0.423 H 2.047 3.343 2.304 H 3.058 5.554 3.019 H 3.593 6.574 1.661 H 5.877 6.132 0.668 H 8.932 5.785 3.645 H 7.251 5.122 5.293 H 3.968 4.300 6.659 H 5.486 5.265 6.642 H 7.473 4.005 7.206 H 8.785 1.939 7.237 H 5.523 -0.159 5.411[\XYZ]

[V2000] ChemNLP 3D 41 44 0 0 0 0 0 0 0 0999 V2000 4.5320 3.3224 -3.2579 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8387 4.0644 -2.3178 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7058 4.9303 -2.2072 O 0 0 0 0 0 1 0 0 0 0 0 0 3.9636 3.8295 -1.0081 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0918 2.7496 -0.8778 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4009 2.5534 0.3055 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5974 3.4599 1.3441 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4608 4.5306 1.1365 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7591 5.6050 2.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 5.5632 2.6188 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1716 5.9084 1.6884 C 0 0 0 0 0 3 0 0 0 0 0 0 7.5139 5.9656 2.0421 C 0 0 0 0 0 3 0 0 0 0 0 0 8.6994 6.3854 0.8675 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8953 5.7041 3.3520 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9397 5.3277 4.2793 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5996 5.2176 3.9185 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6094 4.7836 4.8051 O 0 0 0 0 0 3 0 0 0 0 0 0 4.9565 4.4327 6.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7512 3.1320 6.2461 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0393 3.1035 6.7851 C 0 0 0 0 0 3 0 0 0 0 0 0 7.7859 1.9373 6.8160 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2542 0.7631 6.2922 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1945 -0.6715 6.2753 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9623 0.7508 5.7930 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2271 1.9243 5.7864 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5884 1.8125 5.2211 Cl 0 0 0 0 0 2 0 0 0 0 0 0 4.1114 4.6912 -0.0060 N 0 0 0 0 0 2 0 0 0 0 0 0 2.2467 4.1200 4.5977 K 0 0 0 0 0 2 0 0 0 0 0 0 2.9643 2.0670 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 1.7210 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0474 3.3430 2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0577 5.5535 3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5932 6.5742 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8768 6.1317 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9323 5.7850 3.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2513 5.1223 5.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9676 4.2995 6.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4859 5.2647 6.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 4.0049 7.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7853 1.9390 7.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5233 -0.1588 5.4114 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 27 1 0 5 6 1 0 5 29 1 0 6 7 1 0 6 30 1 0 7 8 1 0 7 31 1 0 8 9 1 0 8 27 1 0 9 10 1 0 9 32 1 0 9 33 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 34 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 35 1 0 15 16 1 0 15 36 1 0 16 17 1 0 17 18 1 0 17 28 1 0 18 19 1 0 18 37 1 0 18 38 1 0 19 20 1 0 19 25 1 0 20 21 1 0 20 39 1 0 21 22 1 0 21 40 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 41 1 0 25 26 1 0 26 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 41 44 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.531966 3.322437 -3.257916 0 VAL=1 M V30 2 C 4.838720 4.064353 -2.317773 0 VAL=3 M V30 3 O 5.705811 4.930302 -2.207218 0 VAL=1 M V30 4 C 3.963614 3.829506 -1.008071 0 VAL=3 M V30 5 C 3.091806 2.749621 -0.877762 0 VAL=3 M V30 6 C 2.400936 2.553356 0.305480 0 VAL=3 M V30 7 C 2.597438 3.459883 1.344112 0 VAL=3 M V30 8 C 3.460802 4.530562 1.136523 0 VAL=3 M V30 9 C 3.759147 5.605013 2.161160 0 M V30 10 C 5.196891 5.563202 2.618823 0 VAL=3 M V30 11 C 6.171553 5.908407 1.688370 0 VAL=3 M V30 12 C 7.513875 5.965572 2.042058 0 VAL=3 M V30 13 Cl 8.699372 6.385377 0.867482 0 M V30 14 C 7.895311 5.704078 3.352009 0 VAL=3 M V30 15 C 6.939699 5.327734 4.279290 0 VAL=3 M V30 16 C 5.599573 5.217621 3.918528 0 VAL=3 M V30 17 O 4.609414 4.783612 4.805064 0 VAL=3 M V30 18 C 4.956500 4.432700 6.154866 0 M V30 19 C 5.751237 3.131965 6.246059 0 VAL=3 M V30 20 C 7.039296 3.103503 6.785079 0 VAL=3 M V30 21 C 7.785895 1.937312 6.815972 0 VAL=3 M V30 22 C 7.254250 0.763055 6.292161 0 VAL=3 M V30 23 Cl 8.194540 -0.671548 6.275347 0 M V30 24 C 5.962310 0.750798 5.793023 0 VAL=3 M V30 25 C 5.227060 1.924320 5.786378 0 VAL=3 M V30 26 Cl 3.588429 1.812548 5.221096 0 VAL=2 M V30 27 N 4.111436 4.691227 -0.005957 0 VAL=2 M V30 28 K 2.246729 4.120036 4.597663 0 VAL=2 M V30 29 H 2.964255 2.067013 -1.712748 0 M V30 30 H 1.719736 1.721030 0.423003 0 M V30 31 H 2.047363 3.343039 2.303722 0 M V30 32 H 3.057739 5.553529 3.018625 0 M V30 33 H 3.593193 6.574240 1.660888 0 M V30 34 H 5.876815 6.131657 0.667838 0 M V30 35 H 8.932301 5.785022 3.645353 0 M V30 36 H 7.251309 5.122310 5.293408 0 M V30 37 H 3.967559 4.299538 6.659370 0 M V30 38 H 5.485899 5.264700 6.641628 0 M V30 39 H 7.473209 4.004943 7.206054 0 M V30 40 H 8.785299 1.938971 7.237158 0 M V30 41 H 5.523262 -0.158764 5.411351 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 27 M V30 6 1 5 6 M V30 7 1 5 29 M V30 8 1 6 7 M V30 9 1 6 30 M V30 10 1 7 8 M V30 11 1 7 31 M V30 12 1 8 9 M V30 13 1 8 27 M V30 14 1 9 10 M V30 15 1 9 32 M V30 16 1 9 33 M V30 17 1 10 11 M V30 18 1 10 16 M V30 19 1 11 12 M V30 20 1 11 34 M V30 21 1 12 13 M V30 22 1 12 14 M V30 23 1 14 15 M V30 24 1 14 35 M V30 25 1 15 16 M V30 26 1 15 36 M V30 27 1 16 17 M V30 28 1 17 18 M V30 29 1 17 28 M V30 30 1 18 19 M V30 31 1 18 37 M V30 32 1 18 38 M V30 33 1 19 20 M V30 34 1 19 25 M V30 35 1 20 21 M V30 36 1 20 39 M V30 37 1 21 22 M V30 38 1 21 40 M V30 39 1 22 23 M V30 40 1 22 24 M V30 41 1 24 25 M V30 42 1 24 41 M V30 43 1 25 26 M V30 44 1 26 28 M V30 END BOND M V30 END CTAB M END [\V3000]

3e49d69eaed4afdc12080d0b0adc322f2dd3479c9ae47f4d0559b2c9ff03ecca

[H]OC1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C2(O([Li])C3C([H])C([H])C(C(O)O)C([H])C3C2([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

[XYZ] 43 Li1 H21 C17 O4 C 2.615 1.356 0.415 C 2.570 -0.168 0.273 C 2.916 -0.595 -1.165 C 4.408 -0.480 -1.456 C 5.186 -1.373 -0.484 O 6.547 -1.432 -0.809 C 4.953 -0.999 1.005 C 5.627 0.343 1.328 C 5.644 -2.079 1.857 C 3.416 -0.993 1.283 C 3.049 -0.680 2.759 C 2.391 -1.943 3.245 C 1.833 -2.288 4.462 C 1.235 -3.541 4.597 C 0.529 -3.929 5.959 O 0.008 -5.051 5.960 O 0.579 -3.053 6.830 C 1.218 -4.436 3.531 C 1.797 -4.113 2.306 C 2.364 -2.860 2.206 O 2.963 -2.369 1.052 Li 3.222 -3.219 -0.467 H 1.788 1.783 -0.153 H 3.537 1.787 0.028 H 2.499 1.663 1.454 H 1.529 -0.474 0.463 H 2.339 -0.000 -1.878 H 2.616 -1.661 -1.309 H 4.739 0.558 -1.365 H 4.620 -0.805 -2.480 H 4.817 -2.431 -0.631 H 6.930 -0.553 -0.948 H 6.706 0.240 1.208 H 5.434 0.639 2.358 H 5.292 1.143 0.672 H 6.697 -2.133 1.579 H 5.196 -3.065 1.688 H 5.581 -1.851 2.921 H 2.359 0.165 2.826 H 3.929 -0.431 3.356 H 1.846 -1.610 5.308 H 0.735 -5.399 3.669 H 1.796 -4.798 1.453[\XYZ]

[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 2.6153 1.3562 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5701 -0.1681 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9156 -0.5949 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4076 -0.4800 -1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1858 -1.3727 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5475 -1.4317 -0.8089 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9527 -0.9988 1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6267 0.3428 1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6442 -2.0790 1.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4157 -0.9927 1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0491 -0.6800 2.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -1.9431 3.2448 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8325 -2.2881 4.4620 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2351 -3.5412 4.5971 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5294 -3.9291 5.9588 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0080 -5.0506 5.9599 O 0 0 0 0 0 1 0 0 0 0 0 0 0.5790 -3.0529 6.8303 O 0 0 0 0 0 1 0 0 0 0 0 0 1.2183 -4.4362 3.5311 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7968 -4.1127 2.3061 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3636 -2.8598 2.2064 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9626 -2.3694 1.0523 O 0 0 0 0 0 3 0 0 0 0 0 0 3.2216 -3.2193 -0.4674 Li 0 0 0 0 0 1 0 0 0 0 0 0 1.7879 1.7825 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5373 1.7874 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 1.6635 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5287 -0.4742 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 -0.0002 -1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 -1.6615 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 0.5581 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6199 -0.8050 -2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8166 -2.4308 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9296 -0.5532 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7058 0.2402 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4337 0.6392 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2924 1.1433 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6969 -2.1332 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 -3.0650 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5810 -1.8510 2.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 0.1646 2.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9288 -0.4313 3.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 -1.6097 5.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 -5.3994 3.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7962 -4.7980 1.4526 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 10 1 0 2 26 1 0 3 4 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 6 1 0 5 7 1 0 5 31 1 0 6 32 1 0 7 8 1 0 7 9 1 0 7 10 1 0 8 33 1 0 8 34 1 0 8 35 1 0 9 36 1 0 9 37 1 0 9 38 1 0 10 11 1 0 10 21 1 0 11 12 1 0 11 39 1 0 11 40 1 0 12 13 1 0 12 20 1 0 13 14 1 0 13 41 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 42 1 0 19 20 1 0 19 43 1 0 20 21 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 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.615256 1.356206 0.414827 0 M V30 2 C 2.570086 -0.168139 0.272892 0 M V30 3 C 2.915646 -0.594909 -1.165334 0 M V30 4 C 4.407608 -0.480023 -1.455692 0 M V30 5 C 5.185812 -1.372657 -0.484366 0 M V30 6 O 6.547477 -1.431733 -0.808860 0 M V30 7 C 4.952720 -0.998771 1.005086 0 M V30 8 C 5.626654 0.342795 1.328482 0 M V30 9 C 5.644168 -2.078952 1.856803 0 M V30 10 C 3.415700 -0.992740 1.282694 0 M V30 11 C 3.049074 -0.680002 2.759375 0 M V30 12 C 2.390962 -1.943083 3.244758 0 VAL=3 M V30 13 C 1.832525 -2.288072 4.461994 0 VAL=3 M V30 14 C 1.235107 -3.541227 4.597124 0 VAL=3 M V30 15 C 0.529418 -3.929147 5.958762 0 VAL=3 M V30 16 O 0.008047 -5.050645 5.959922 0 VAL=1 M V30 17 O 0.578968 -3.052911 6.830311 0 VAL=1 M V30 18 C 1.218278 -4.436201 3.531099 0 VAL=3 M V30 19 C 1.796809 -4.112663 2.306081 0 VAL=3 M V30 20 C 2.363629 -2.859764 2.206405 0 VAL=3 M V30 21 O 2.962577 -2.369441 1.052345 0 VAL=3 M V30 22 Li 3.221618 -3.219312 -0.467450 0 VAL=1 M V30 23 H 1.787898 1.782531 -0.153489 0 M V30 24 H 3.537297 1.787365 0.028100 0 M V30 25 H 2.498641 1.663456 1.453527 0 M V30 26 H 1.528741 -0.474222 0.462615 0 M V30 27 H 2.339190 -0.000168 -1.877873 0 M V30 28 H 2.615931 -1.661471 -1.308939 0 M V30 29 H 4.739093 0.558148 -1.365206 0 M V30 30 H 4.619870 -0.805015 -2.479770 0 M V30 31 H 4.816557 -2.430793 -0.631177 0 M V30 32 H 6.929645 -0.553189 -0.948205 0 M V30 33 H 6.705838 0.240170 1.207605 0 M V30 34 H 5.433726 0.639220 2.357956 0 M V30 35 H 5.292377 1.143320 0.671987 0 M V30 36 H 6.696929 -2.133153 1.578972 0 M V30 37 H 5.196495 -3.065042 1.688282 0 M V30 38 H 5.581044 -1.850993 2.920902 0 M V30 39 H 2.358745 0.164612 2.826074 0 M V30 40 H 3.928822 -0.431268 3.356030 0 M V30 41 H 1.845508 -1.609709 5.308361 0 M V30 42 H 0.735365 -5.399418 3.669279 0 M V30 43 H 1.796248 -4.797990 1.452612 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 10 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 3 27 M V30 10 1 3 28 M V30 11 1 4 5 M V30 12 1 4 29 M V30 13 1 4 30 M V30 14 1 5 6 M V30 15 1 5 7 M V30 16 1 5 31 M V30 17 1 6 32 M V30 18 1 7 8 M V30 19 1 7 9 M V30 20 1 7 10 M V30 21 1 8 33 M V30 22 1 8 34 M V30 23 1 8 35 M V30 24 1 9 36 M V30 25 1 9 37 M V30 26 1 9 38 M V30 27 1 10 11 M V30 28 1 10 21 M V30 29 1 11 12 M V30 30 1 11 39 M V30 31 1 11 40 M V30 32 1 12 13 M V30 33 1 12 20 M V30 34 1 13 14 M V30 35 1 13 41 M V30 36 1 14 15 M V30 37 1 14 18 M V30 38 1 15 16 M V30 39 1 15 17 M V30 40 1 18 19 M V30 41 1 18 42 M V30 42 1 19 20 M V30 43 1 19 43 M V30 44 1 20 21 M V30 45 1 21 22 M V30 END BOND M V30 END CTAB M END [\V3000]

1b7e070eb23a219fa58d4ae344ef51915709c24f11f19db23066f64919a29ccd

[H]OC1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C2(O([Li])C3C([H])C([H])C(C(O)O)C([H])C3C2([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

[XYZ] 43 Li1 H21 C17 O4 C 2.677 1.365 0.208 C 2.639 -0.160 0.088 C 3.133 -0.634 -1.296 C 4.648 -0.572 -1.413 C 5.310 -1.432 -0.334 O 6.707 -1.472 -0.491 C 4.915 -0.997 1.116 C 5.585 0.339 1.466 C 5.467 -2.067 2.066 C 3.361 -0.955 1.215 C 2.835 -0.592 2.627 C 2.340 -1.905 3.180 C 1.829 -2.271 4.410 C 1.346 -3.564 4.573 C 0.694 -3.983 5.963 O 0.229 -5.128 5.983 O 0.716 -3.093 6.821 C 1.362 -4.478 3.520 C 1.891 -4.130 2.280 C 2.380 -2.843 2.161 O 2.905 -2.327 0.982 Li 2.101 -3.001 -0.437 H 1.881 1.783 -0.419 H 3.630 1.780 -0.135 H 2.511 1.690 1.230 H 1.578 -0.456 0.178 H 2.670 -0.032 -2.076 H 2.817 -1.693 -1.454 H 4.992 0.466 -1.327 H 4.959 -0.945 -2.394 H 4.966 -2.482 -0.468 H 7.068 -0.624 -0.807 H 6.664 0.231 1.403 H 5.333 0.649 2.481 H 5.292 1.136 0.785 H 6.556 -2.082 2.012 H 5.104 -3.065 1.791 H 5.180 -1.871 3.104 H 1.996 0.107 2.558 H 3.601 -0.133 3.252 H 1.792 -1.578 5.236 H 0.939 -5.467 3.685 H 1.950 -4.836 1.441[\XYZ]

[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 2.6767 1.3650 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 -0.1604 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 -0.6342 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 -0.5719 -1.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3097 -1.4325 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 -1.4725 -0.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9153 -0.9971 1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5849 0.3394 1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4665 -2.0675 2.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3609 -0.9547 1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8351 -0.5920 2.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3402 -1.9049 3.1796 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8288 -2.2707 4.4100 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3462 -3.5645 4.5728 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6938 -3.9829 5.9627 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2291 -5.1282 5.9834 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7163 -3.0934 6.8209 O 0 0 0 0 0 1 0 0 0 0 0 0 1.3616 -4.4775 3.5200 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8911 -4.1305 2.2800 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3799 -2.8431 2.1615 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9045 -2.3266 0.9818 O 0 0 0 0 0 3 0 0 0 0 0 0 2.1010 -3.0009 -0.4367 Li 0 0 0 0 0 1 0 0 0 0 0 0 1.8814 1.7835 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6305 1.7799 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 1.6896 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5775 -0.4557 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6695 -0.0317 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8172 -1.6930 -1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9919 0.4661 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9586 -0.9447 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9664 -2.4818 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0683 -0.6236 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6640 0.2311 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 0.6490 2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2919 1.1360 0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5555 -2.0816 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1036 -3.0654 1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1799 -1.8706 3.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 0.1071 2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6006 -0.1326 3.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7918 -1.5779 5.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9389 -5.4672 3.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9504 -4.8361 1.4410 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 10 1 0 2 26 1 0 3 4 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 6 1 0 5 7 1 0 5 31 1 0 6 32 1 0 7 8 1 0 7 9 1 0 7 10 1 0 8 33 1 0 8 34 1 0 8 35 1 0 9 36 1 0 9 37 1 0 9 38 1 0 10 11 1 0 10 21 1 0 11 12 1 0 11 39 1 0 11 40 1 0 12 13 1 0 12 20 1 0 13 14 1 0 13 41 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 42 1 0 19 20 1 0 19 43 1 0 20 21 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 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.676734 1.365023 0.208408 0 M V30 2 C 2.639126 -0.160442 0.088186 0 M V30 3 C 3.132851 -0.634214 -1.296422 0 M V30 4 C 4.647603 -0.571871 -1.413380 0 M V30 5 C 5.309691 -1.432462 -0.333966 0 M V30 6 O 6.707069 -1.472470 -0.491456 0 M V30 7 C 4.915259 -0.997062 1.115767 0 M V30 8 C 5.584867 0.339440 1.465887 0 M V30 9 C 5.466502 -2.067485 2.066140 0 M V30 10 C 3.360851 -0.954708 1.215372 0 M V30 11 C 2.835103 -0.592033 2.626702 0 M V30 12 C 2.340171 -1.904933 3.179632 0 VAL=3 M V30 13 C 1.828770 -2.270700 4.409971 0 VAL=3 M V30 14 C 1.346214 -3.564452 4.572843 0 VAL=3 M V30 15 C 0.693780 -3.982890 5.962710 0 VAL=3 M V30 16 O 0.229102 -5.128165 5.983416 0 VAL=1 M V30 17 O 0.716337 -3.093435 6.820931 0 VAL=1 M V30 18 C 1.361599 -4.477506 3.519965 0 VAL=3 M V30 19 C 1.891055 -4.130456 2.280018 0 VAL=3 M V30 20 C 2.379919 -2.843091 2.161456 0 VAL=3 M V30 21 O 2.904538 -2.326567 0.981791 0 VAL=3 M V30 22 Li 2.100998 -3.000910 -0.436711 0 VAL=1 M V30 23 H 1.881449 1.783500 -0.419300 0 M V30 24 H 3.630470 1.779930 -0.135428 0 M V30 25 H 2.511240 1.689580 1.230030 0 M V30 26 H 1.577548 -0.455729 0.178406 0 M V30 27 H 2.669530 -0.031703 -2.076044 0 M V30 28 H 2.817248 -1.692961 -1.454371 0 M V30 29 H 4.991934 0.466051 -1.326662 0 M V30 30 H 4.958599 -0.944697 -2.393754 0 M V30 31 H 4.966389 -2.481821 -0.467615 0 M V30 32 H 7.068271 -0.623649 -0.807332 0 M V30 33 H 6.663959 0.231055 1.403356 0 M V30 34 H 5.333296 0.649013 2.481369 0 M V30 35 H 5.291900 1.136003 0.785099 0 M V30 36 H 6.555531 -2.081582 2.011871 0 M V30 37 H 5.103620 -3.065390 1.791161 0 M V30 38 H 5.179945 -1.870641 3.103584 0 M V30 39 H 1.996158 0.107059 2.557923 0 M V30 40 H 3.600614 -0.132593 3.251852 0 M V30 41 H 1.791766 -1.577899 5.235860 0 M V30 42 H 0.938936 -5.467174 3.684795 0 M V30 43 H 1.950415 -4.836124 1.441013 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 10 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 3 27 M V30 10 1 3 28 M V30 11 1 4 5 M V30 12 1 4 29 M V30 13 1 4 30 M V30 14 1 5 6 M V30 15 1 5 7 M V30 16 1 5 31 M V30 17 1 6 32 M V30 18 1 7 8 M V30 19 1 7 9 M V30 20 1 7 10 M V30 21 1 8 33 M V30 22 1 8 34 M V30 23 1 8 35 M V30 24 1 9 36 M V30 25 1 9 37 M V30 26 1 9 38 M V30 27 1 10 11 M V30 28 1 10 21 M V30 29 1 11 12 M V30 30 1 11 39 M V30 31 1 11 40 M V30 32 1 12 13 M V30 33 1 12 20 M V30 34 1 13 14 M V30 35 1 13 41 M V30 36 1 14 15 M V30 37 1 14 18 M V30 38 1 15 16 M V30 39 1 15 17 M V30 40 1 18 19 M V30 41 1 18 42 M V30 42 1 19 20 M V30 43 1 19 43 M V30 44 1 20 21 M V30 45 1 21 22 M V30 END BOND M V30 END CTAB M END [\V3000]

9324328f7af640a5db70779c6d652dace2b6b038e5eeedf393159b037cf9a76d

[H]OC1([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C2(O([Li])C3C([H])C([H])C(C(O)O)C([H])C3C2([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

[XYZ] 43 Li1 H21 C17 O4 C 2.556 1.250 0.192 C 2.636 -0.274 0.104 C 3.129 -0.715 -1.287 C 4.640 -0.602 -1.438 C 5.355 -1.421 -0.359 O 6.749 -1.405 -0.556 C 4.979 -0.966 1.082 C 5.578 0.414 1.385 C 5.610 -1.977 2.055 C 3.427 -1.009 1.226 C 2.924 -0.647 2.652 C 2.377 -1.944 3.185 C 1.814 -2.288 4.400 C 1.312 -3.579 4.568 C 0.613 -3.973 5.935 O 0.151 -5.119 5.957 O 0.607 -3.072 6.781 C 1.367 -4.502 3.529 C 1.943 -4.181 2.300 C 2.445 -2.899 2.180 O 3.038 -2.404 1.024 Li 1.817 -2.589 -0.226 H 1.769 1.605 -0.473 H 3.490 1.719 -0.117 H 2.321 1.584 1.201 H 1.592 -0.672 0.203 H 2.626 -0.123 -2.059 H 2.842 -1.783 -1.451 H 4.944 0.447 -1.381 H 4.939 -0.980 -2.419 H 5.054 -2.480 -0.467 H 7.079 -0.531 -0.811 H 6.665 0.351 1.317 H 5.327 0.741 2.393 H 5.243 1.175 0.683 H 6.688 -2.010 1.890 H 5.210 -2.979 1.891 H 5.429 -1.696 3.092 H 2.134 0.111 2.616 H 3.724 -0.250 3.281 H 1.740 -1.580 5.218 H 0.946 -5.490 3.692 H 2.033 -4.906 1.486[\XYZ]

[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 2.5565 1.2502 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 -0.2741 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1287 -0.7145 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6395 -0.6023 -1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3549 -1.4209 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7486 -1.4046 -0.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9794 -0.9658 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5780 0.4138 1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 -1.9774 2.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4273 -1.0091 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9241 -0.6467 2.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3772 -1.9441 3.1847 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8143 -2.2883 4.4000 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3116 -3.5787 4.5678 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6129 -3.9729 5.9346 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1510 -5.1193 5.9574 O 0 0 0 0 0 1 0 0 0 0 0 0 0.6070 -3.0717 6.7811 O 0 0 0 0 0 1 0 0 0 0 0 0 1.3669 -4.5018 3.5286 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9433 -4.1809 2.2998 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4454 -2.8988 2.1805 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0381 -2.4042 1.0244 O 0 0 0 0 0 3 0 0 0 0 0 0 1.8173 -2.5893 -0.2259 Li 0 0 0 0 0 1 0 0 0 0 0 0 1.7686 1.6054 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 1.7186 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3206 1.5839 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 -0.6723 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6265 -0.1228 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8416 -1.7829 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 0.4471 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9390 -0.9800 -2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -2.4802 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0785 -0.5315 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 0.3514 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3274 0.7409 2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2429 1.1750 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6876 -2.0104 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2100 -2.9786 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4288 -1.6958 3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1336 0.1107 2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7235 -0.2500 3.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7397 -1.5795 5.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 -5.4900 3.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 -4.9061 1.4862 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 10 1 0 2 26 1 0 3 4 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 6 1 0 5 7 1 0 5 31 1 0 6 32 1 0 7 8 1 0 7 9 1 0 7 10 1 0 8 33 1 0 8 34 1 0 8 35 1 0 9 36 1 0 9 37 1 0 9 38 1 0 10 11 1 0 10 21 1 0 11 12 1 0 11 39 1 0 11 40 1 0 12 13 1 0 12 20 1 0 13 14 1 0 13 41 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 1 0 18 19 1 0 18 42 1 0 19 20 1 0 19 43 1 0 20 21 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 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.556496 1.250178 0.191968 0 M V30 2 C 2.636019 -0.274119 0.103761 0 M V30 3 C 3.128730 -0.714514 -1.286832 0 M V30 4 C 4.639517 -0.602253 -1.438120 0 M V30 5 C 5.354934 -1.420938 -0.358813 0 M V30 6 O 6.748601 -1.404582 -0.556033 0 M V30 7 C 4.979373 -0.965791 1.081548 0 M V30 8 C 5.577963 0.413844 1.384640 0 M V30 9 C 5.610300 -1.977366 2.054763 0 M V30 10 C 3.427267 -1.009106 1.225780 0 M V30 11 C 2.924096 -0.646709 2.651767 0 M V30 12 C 2.377201 -1.944116 3.184705 0 VAL=3 M V30 13 C 1.814263 -2.288292 4.399993 0 VAL=3 M V30 14 C 1.311584 -3.578722 4.567790 0 VAL=3 M V30 15 C 0.612885 -3.972946 5.934572 0 VAL=3 M V30 16 O 0.150958 -5.119257 5.957359 0 VAL=1 M V30 17 O 0.606969 -3.071684 6.781132 0 VAL=1 M V30 18 C 1.366939 -4.501788 3.528587 0 VAL=3 M V30 19 C 1.943257 -4.180874 2.299812 0 VAL=3 M V30 20 C 2.445388 -2.898817 2.180455 0 VAL=3 M V30 21 O 3.038052 -2.404227 1.024366 0 VAL=3 M V30 22 Li 1.817347 -2.589311 -0.225940 0 VAL=1 M V30 23 H 1.768577 1.605397 -0.472802 0 M V30 24 H 3.489677 1.718632 -0.116997 0 M V30 25 H 2.320572 1.583932 1.201280 0 M V30 26 H 1.591930 -0.672273 0.202761 0 M V30 27 H 2.626488 -0.122779 -2.059190 0 M V30 28 H 2.841592 -1.782854 -1.451103 0 M V30 29 H 4.944385 0.447127 -1.380944 0 M V30 30 H 4.939044 -0.980005 -2.419394 0 M V30 31 H 5.054224 -2.480226 -0.466734 0 M V30 32 H 7.078524 -0.531454 -0.810662 0 M V30 33 H 6.664798 0.351426 1.317175 0 M V30 34 H 5.327391 0.740928 2.392946 0 M V30 35 H 5.242895 1.175030 0.683246 0 M V30 36 H 6.687601 -2.010428 1.889962 0 M V30 37 H 5.210049 -2.978643 1.890602 0 M V30 38 H 5.428821 -1.695846 3.091747 0 M V30 39 H 2.133616 0.110728 2.615700 0 M V30 40 H 3.723546 -0.250043 3.280854 0 M V30 41 H 1.739745 -1.579515 5.217633 0 M V30 42 H 0.946096 -5.489988 3.691502 0 M V30 43 H 2.032615 -4.906085 1.486175 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 10 M V30 7 1 2 26 M V30 8 1 3 4 M V30 9 1 3 27 M V30 10 1 3 28 M V30 11 1 4 5 M V30 12 1 4 29 M V30 13 1 4 30 M V30 14 1 5 6 M V30 15 1 5 7 M V30 16 1 5 31 M V30 17 1 6 32 M V30 18 1 7 8 M V30 19 1 7 9 M V30 20 1 7 10 M V30 21 1 8 33 M V30 22 1 8 34 M V30 23 1 8 35 M V30 24 1 9 36 M V30 25 1 9 37 M V30 26 1 9 38 M V30 27 1 10 11 M V30 28 1 10 21 M V30 29 1 11 12 M V30 30 1 11 39 M V30 31 1 11 40 M V30 32 1 12 13 M V30 33 1 12 20 M V30 34 1 13 14 M V30 35 1 13 41 M V30 36 1 14 15 M V30 37 1 14 18 M V30 38 1 15 16 M V30 39 1 15 17 M V30 40 1 18 19 M V30 41 1 18 42 M V30 42 1 19 20 M V30 43 1 19 43 M V30 44 1 20 21 M V30 45 1 21 22 M V30 END BOND M V30 END CTAB M END [\V3000]

95db7bedaa168abd89ba6b19784cebc1c2380b1dc35cdfab854fbfa40e0a1a8b

[H]C1C([H])C(F)C([H])C(OC2C([H])C([H])C([H])C(C([H])([H])C([H])([H])C([H])([H])C3([H])P(O)(O)O[Li]OS3(O)O)C2[H])C1[H].[Li].[Li]

[XYZ] 44 Li3 P1 H15 C16 S1 O7 F1 O 2.578 2.165 0.812 P 4.043 2.219 0.345 O 4.606 3.647 0.439 O 4.938 1.199 1.058 C 4.099 1.754 -1.446 C 4.834 0.483 -1.753 C 5.251 0.375 -3.213 C 6.276 1.441 -3.608 C 5.704 2.511 -4.479 C 5.322 2.218 -5.784 C 4.732 3.193 -6.574 C 4.493 4.459 -6.072 C 4.857 4.763 -4.763 O 4.635 6.018 -4.322 C 4.399 6.185 -2.990 C 5.144 7.128 -2.296 C 4.908 7.353 -0.950 C 3.938 6.628 -0.269 C 3.218 5.722 -0.998 F 2.282 4.900 -0.329 C 3.410 5.476 -2.325 C 5.481 3.786 -4.001 S 2.433 1.658 -2.142 O 1.952 0.390 -1.617 O 1.623 2.781 -1.665 O 2.628 1.703 -3.588 Li 1.775 3.229 -0.161 Li 6.299 2.132 -1.254 Li 4.188 3.749 -2.388 H 4.684 2.555 -1.890 H 4.212 -0.371 -1.484 H 5.763 0.475 -1.166 H 4.359 0.502 -3.832 H 5.667 -0.617 -3.382 H 7.105 0.965 -4.129 H 6.648 1.906 -2.686 H 5.481 1.218 -6.175 H 4.437 2.955 -7.590 H 4.012 5.217 -6.680 H 5.919 7.678 -2.817 H 5.506 8.082 -0.413 H 3.774 6.761 0.793 H 2.798 4.743 -2.847 H 5.784 4.027 -2.974[\XYZ]

[V2000] ChemNLP 3D 44 44 0 0 0 0 0 0 0 0999 V2000 2.5777 2.1648 0.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0429 2.2194 0.3450 P 0 0 0 0 0 4 0 0 0 0 0 0 4.6059 3.6474 0.4385 O 0 0 0 0 0 1 0 0 0 0 0 0 4.9383 1.1988 1.0580 O 0 0 0 0 0 1 0 0 0 0 0 0 4.0993 1.7543 -1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8342 0.4832 -1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2512 0.3751 -3.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2763 1.4412 -3.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7038 2.5112 -4.4789 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3219 2.2176 -5.7842 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7320 3.1930 -6.5737 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4929 4.4594 -6.0716 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8570 4.7628 -4.7626 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6351 6.0178 -4.3217 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3991 6.1848 -2.9897 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1438 7.1279 -2.2960 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9078 7.3530 -0.9496 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9378 6.6283 -0.2688 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2178 5.7216 -0.9977 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2820 4.9003 -0.3294 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 5.4763 -2.3246 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4813 3.7856 -4.0014 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4325 1.6581 -2.1420 S 0 0 0 0 0 4 0 0 0 0 0 0 1.9525 0.3898 -1.6166 O 0 0 0 0 0 1 0 0 0 0 0 0 1.6229 2.7812 -1.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 1.7030 -3.5878 O 0 0 0 0 0 1 0 0 0 0 0 0 1.7745 3.2289 -0.1606 Li 0 0 0 0 0 2 0 0 0 0 0 0 6.2990 2.1316 -1.2544 Li 0 0 0 0 0 15 0 0 0 0 0 0 4.1877 3.7486 -2.3879 Li 0 0 0 0 0 15 0 0 0 0 0 0 4.6840 2.5553 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -0.3711 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7633 0.4748 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 0.5019 -3.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6674 -0.6167 -3.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1052 0.9648 -4.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6483 1.9063 -2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4813 1.2182 -6.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4372 2.9549 -7.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0118 5.2174 -6.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9194 7.6783 -2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5059 8.0821 -0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 6.7612 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 4.7435 -2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 4.0270 -2.9742 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 5 1 0 5 6 1 0 5 23 1 0 5 30 1 0 6 7 1 0 6 31 1 0 6 32 1 0 7 8 1 0 7 33 1 0 7 34 1 0 8 9 1 0 8 35 1 0 8 36 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 37 1 0 11 12 1 0 11 38 1 0 12 13 1 0 12 39 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 40 1 0 17 18 1 0 17 41 1 0 18 19 1 0 18 42 1 0 19 20 1 0 19 21 1 0 21 43 1 0 22 44 1 0 23 24 1 0 23 25 1 0 23 26 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 44 44 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.577716 2.164815 0.811972 0 M V30 2 P 4.042944 2.219400 0.345037 0 VAL=4 M V30 3 O 4.605859 3.647379 0.438537 0 VAL=1 M V30 4 O 4.938278 1.198795 1.058019 0 VAL=1 M V30 5 C 4.099348 1.754315 -1.445645 0 M V30 6 C 4.834195 0.483203 -1.752980 0 M V30 7 C 5.251243 0.375100 -3.212731 0 M V30 8 C 6.276322 1.441248 -3.607974 0 M V30 9 C 5.703805 2.511225 -4.478897 0 VAL=3 M V30 10 C 5.321885 2.217592 -5.784178 0 VAL=3 M V30 11 C 4.732044 3.193007 -6.573685 0 VAL=3 M V30 12 C 4.492870 4.459430 -6.071635 0 VAL=3 M V30 13 C 4.856997 4.762789 -4.762587 0 VAL=3 M V30 14 O 4.635068 6.017778 -4.321740 0 M V30 15 C 4.399071 6.184815 -2.989746 0 VAL=3 M V30 16 C 5.143813 7.127867 -2.295967 0 VAL=3 M V30 17 C 4.907794 7.353011 -0.949563 0 VAL=3 M V30 18 C 3.937819 6.628315 -0.268833 0 VAL=3 M V30 19 C 3.217751 5.721598 -0.997689 0 VAL=3 M V30 20 F 2.281997 4.900306 -0.329412 0 M V30 21 C 3.410052 5.476339 -2.324576 0 VAL=3 M V30 22 C 5.481273 3.785631 -4.001372 0 VAL=3 M V30 23 S 2.432547 1.658061 -2.141996 0 VAL=4 M V30 24 O 1.952500 0.389764 -1.616634 0 VAL=1 M V30 25 O 1.622851 2.781212 -1.664947 0 M V30 26 O 2.628185 1.703046 -3.587828 0 VAL=1 M V30 27 Li 1.774508 3.228881 -0.160562 0 VAL=2 M V30 28 Li 6.298968 2.131587 -1.254405 0 VAL=-1 M V30 29 Li 4.187667 3.748615 -2.387873 0 VAL=-1 M V30 30 H 4.684021 2.555317 -1.889742 0 M V30 31 H 4.212045 -0.371109 -1.483687 0 M V30 32 H 5.763337 0.474820 -1.166007 0 M V30 33 H 4.358554 0.501926 -3.832430 0 M V30 34 H 5.667438 -0.616703 -3.381526 0 M V30 35 H 7.105195 0.964751 -4.128929 0 M V30 36 H 6.648312 1.906269 -2.686332 0 M V30 37 H 5.481256 1.218173 -6.174855 0 M V30 38 H 4.437239 2.954935 -7.590232 0 M V30 39 H 4.011777 5.217440 -6.680285 0 M V30 40 H 5.919387 7.678255 -2.816722 0 M V30 41 H 5.505902 8.082051 -0.413450 0 M V30 42 H 3.773875 6.761164 0.793336 0 M V30 43 H 2.797546 4.743456 -2.847203 0 M V30 44 H 5.783547 4.027032 -2.974246 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 5 M V30 6 1 5 6 M V30 7 1 5 23 M V30 8 1 5 30 M V30 9 1 6 7 M V30 10 1 6 31 M V30 11 1 6 32 M V30 12 1 7 8 M V30 13 1 7 33 M V30 14 1 7 34 M V30 15 1 8 9 M V30 16 1 8 35 M V30 17 1 8 36 M V30 18 1 9 10 M V30 19 1 9 22 M V30 20 1 10 11 M V30 21 1 10 37 M V30 22 1 11 12 M V30 23 1 11 38 M V30 24 1 12 13 M V30 25 1 12 39 M V30 26 1 13 14 M V30 27 1 13 22 M V30 28 1 14 15 M V30 29 1 15 16 M V30 30 1 15 21 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 42 M V30 37 1 19 20 M V30 38 1 19 21 M V30 39 1 21 43 M V30 40 1 22 44 M V30 41 1 23 24 M V30 42 1 23 25 M V30 43 1 23 26 M V30 44 1 25 27 M V30 END BOND M V30 END CTAB M END [\V3000]

1de2916521ba5c989585b52b146f996e239f00b4aadb8a8d022108bbe343245a

[H]C1C([H])C(F)C([H])C(OC2C([H])C([H])C([H])C(C([H])([H])C([H])([H])C([H])([H])C3([H])P(O)(O)O[Li]OS3(O)O[Li])C2[H])C1[H].[Li]

[XYZ] 44 Li3 P1 H15 C16 S1 O7 F1 O 5.279 2.274 1.658 P 3.836 1.832 1.426 O 3.599 0.331 1.562 O 2.816 2.638 2.243 C 3.579 2.254 -0.359 C 4.305 1.295 -1.286 C 4.995 2.068 -2.366 C 5.415 1.274 -3.576 C 5.907 2.219 -4.635 C 7.196 2.200 -5.154 C 7.612 3.217 -6.005 C 6.806 4.320 -6.254 C 5.535 4.360 -5.696 O 4.753 5.476 -5.734 C 4.225 5.747 -4.512 C 2.904 6.171 -4.412 C 2.319 6.357 -3.168 C 3.027 6.101 -2.001 C 4.333 5.712 -2.148 F 5.058 5.284 -1.011 C 4.962 5.546 -3.343 C 5.075 3.255 -5.002 S 1.866 2.506 -0.935 O 1.431 1.210 -1.417 O 1.101 2.994 0.213 O 2.007 3.495 -2.014 Li 1.414 2.196 1.535 Li 5.678 3.699 -0.789 Li 3.012 3.235 -3.151 H 4.051 3.238 -0.455 H 3.558 0.627 -1.732 H 5.026 0.709 -0.705 H 5.853 2.577 -1.924 H 4.273 2.805 -2.692 H 4.526 0.747 -3.950 H 6.195 0.557 -3.310 H 7.877 1.401 -4.881 H 8.611 3.184 -6.426 H 7.180 5.156 -6.832 H 2.322 6.316 -5.316 H 1.277 6.654 -3.107 H 2.554 6.156 -1.027 H 5.990 5.194 -3.380 H 4.054 3.278 -4.604[\XYZ]

[V2000] ChemNLP 3D 44 45 0 0 0 0 0 0 0 0999 V2000 5.2787 2.2744 1.6582 O 0 0 0 0 0 1 0 0 0 0 0 0 3.8359 1.8318 1.4258 P 0 0 0 0 0 4 0 0 0 0 0 0 3.5989 0.3307 1.5618 O 0 0 0 0 0 1 0 0 0 0 0 0 2.8160 2.6380 2.2427 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5791 2.2537 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3047 1.2950 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9954 2.0676 -2.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4151 1.2736 -3.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 2.2194 -4.6348 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1962 2.2002 -5.1539 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6115 3.2167 -6.0049 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8061 4.3195 -6.2539 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5346 4.3605 -5.6956 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7526 5.4764 -5.7341 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2247 5.7467 -4.5120 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9044 6.1714 -4.4120 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3190 6.3569 -3.1685 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0273 6.1011 -2.0015 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3331 5.7123 -2.1479 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0579 5.2836 -1.0109 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9621 5.5463 -3.3433 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0752 3.2549 -5.0016 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8663 2.5056 -0.9349 S 0 0 0 0 0 4 0 0 0 0 0 0 1.4314 1.2097 -1.4168 O 0 0 0 0 0 1 0 0 0 0 0 0 1.1014 2.9941 0.2133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0068 3.4951 -2.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4143 2.1962 1.5353 Li 0 0 0 0 0 2 0 0 0 0 0 0 5.6778 3.6986 -0.7886 Li 0 0 0 0 0 15 0 0 0 0 0 0 3.0115 3.2349 -3.1511 Li 0 0 0 0 0 1 0 0 0 0 0 0 4.0506 3.2379 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 0.6269 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0257 0.7091 -0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8525 2.5770 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2725 2.8045 -2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5264 0.7474 -3.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1951 0.5566 -3.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8769 1.4011 -4.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6107 3.1840 -6.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1801 5.1561 -6.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 6.3162 -5.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 6.6538 -3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 6.1562 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9904 5.1941 -3.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0543 3.2780 -4.6037 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 2 5 1 0 4 27 1 0 5 6 1 0 5 23 1 0 5 30 1 0 6 7 1 0 6 31 1 0 6 32 1 0 7 8 1 0 7 33 1 0 7 34 1 0 8 9 1 0 8 35 1 0 8 36 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 37 1 0 11 12 1 0 11 38 1 0 12 13 1 0 12 39 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 40 1 0 17 18 1 0 17 41 1 0 18 19 1 0 18 42 1 0 19 20 1 0 19 21 1 0 21 43 1 0 22 44 1 0 23 24 1 0 23 25 1 0 23 26 1 0 25 27 1 0 26 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 44 45 0 0 0 M V30 BEGIN ATOM M V30 1 O 5.278738 2.274407 1.658188 0 VAL=1 M V30 2 P 3.835871 1.831771 1.425835 0 VAL=4 M V30 3 O 3.598859 0.330654 1.561794 0 VAL=1 M V30 4 O 2.816039 2.638042 2.242669 0 M V30 5 C 3.579070 2.253748 -0.358942 0 M V30 6 C 4.304686 1.295030 -1.286093 0 M V30 7 C 4.995414 2.067605 -2.365924 0 M V30 8 C 5.415064 1.273646 -3.575986 0 M V30 9 C 5.907238 2.219447 -4.634800 0 VAL=3 M V30 10 C 7.196181 2.200175 -5.153871 0 VAL=3 M V30 11 C 7.611523 3.216672 -6.004890 0 VAL=3 M V30 12 C 6.806134 4.319518 -6.253924 0 VAL=3 M V30 13 C 5.534561 4.360497 -5.695567 0 VAL=3 M V30 14 O 4.752609 5.476448 -5.734109 0 M V30 15 C 4.224681 5.746676 -4.511969 0 VAL=3 M V30 16 C 2.904384 6.171400 -4.412044 0 VAL=3 M V30 17 C 2.319049 6.356908 -3.168452 0 VAL=3 M V30 18 C 3.027328 6.101061 -2.001474 0 VAL=3 M V30 19 C 4.333086 5.712303 -2.147870 0 VAL=3 M V30 20 F 5.057947 5.283575 -1.010882 0 M V30 21 C 4.962139 5.546330 -3.343322 0 VAL=3 M V30 22 C 5.075176 3.254923 -5.001601 0 VAL=3 M V30 23 S 1.866336 2.505620 -0.934933 0 VAL=4 M V30 24 O 1.431421 1.209671 -1.416844 0 VAL=1 M V30 25 O 1.101400 2.994081 0.213287 0 M V30 26 O 2.006838 3.495127 -2.013886 0 M V30 27 Li 1.414312 2.196244 1.535338 0 VAL=2 M V30 28 Li 5.677779 3.698612 -0.788558 0 VAL=-1 M V30 29 Li 3.011506 3.234934 -3.151059 0 VAL=1 M V30 30 H 4.050572 3.237861 -0.454906 0 M V30 31 H 3.557713 0.626888 -1.732386 0 M V30 32 H 5.025651 0.709130 -0.704824 0 M V30 33 H 5.852514 2.576959 -1.924094 0 M V30 34 H 4.272509 2.804542 -2.692265 0 M V30 35 H 4.526446 0.747370 -3.949838 0 M V30 36 H 6.195118 0.556575 -3.310494 0 M V30 37 H 7.876932 1.401144 -4.880991 0 M V30 38 H 8.610679 3.183990 -6.426163 0 M V30 39 H 7.180140 5.156066 -6.832059 0 M V30 40 H 2.321707 6.316180 -5.315701 0 M V30 41 H 1.276758 6.653791 -3.106564 0 M V30 42 H 2.554179 6.156188 -1.026703 0 M V30 43 H 5.990414 5.194122 -3.379666 0 M V30 44 H 4.054324 3.277986 -4.603731 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 2 5 M V30 5 1 4 27 M V30 6 1 5 6 M V30 7 1 5 23 M V30 8 1 5 30 M V30 9 1 6 7 M V30 10 1 6 31 M V30 11 1 6 32 M V30 12 1 7 8 M V30 13 1 7 33 M V30 14 1 7 34 M V30 15 1 8 9 M V30 16 1 8 35 M V30 17 1 8 36 M V30 18 1 9 10 M V30 19 1 9 22 M V30 20 1 10 11 M V30 21 1 10 37 M V30 22 1 11 12 M V30 23 1 11 38 M V30 24 1 12 13 M V30 25 1 12 39 M V30 26 1 13 14 M V30 27 1 13 22 M V30 28 1 14 15 M V30 29 1 15 16 M V30 30 1 15 21 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 42 M V30 37 1 19 20 M V30 38 1 19 21 M V30 39 1 21 43 M V30 40 1 22 44 M V30 41 1 23 24 M V30 42 1 23 25 M V30 43 1 23 26 M V30 44 1 25 27 M V30 45 1 26 29 M V30 END BOND M V30 END CTAB M END [\V3000]

2528b68b58497aee3595f75bbf27a42637cfd1689bf03af604310da0adf1909d

OP(O)O.[H]C1C([H])C(OC2C([H])C([H])C([H])C(C([H])([H])C([H])([H])C([H])([H])C([H])S(O)(O)O[Li])C2[H])C([H])C(F[Li])C1[H].[Li]

[XYZ] 44 Li3 P1 H15 C16 S1 O7 F1 O 1.625 -0.351 -1.202 P 2.113 0.975 -1.793 O 2.436 0.839 -3.288 O 1.109 2.107 -1.553 C 3.665 1.327 -0.829 C 4.801 2.110 -1.398 C 5.791 1.367 -2.266 C 5.441 1.254 -3.753 C 5.903 2.444 -4.540 C 7.099 2.433 -5.254 C 7.492 3.558 -5.966 C 6.738 4.721 -5.939 C 5.562 4.753 -5.195 O 4.822 5.883 -5.141 C 4.193 6.050 -3.948 C 2.828 6.306 -3.908 C 2.165 6.372 -2.691 C 2.849 6.166 -1.500 C 4.197 5.955 -1.592 F 4.905 5.551 -0.429 C 4.897 5.900 -2.757 C 5.149 3.595 -4.551 S 3.057 2.264 0.582 O 1.983 1.483 1.197 O 4.200 2.350 1.530 O 2.651 3.588 0.159 Li 3.763 2.925 2.906 Li 5.365 3.921 -0.573 Li 3.246 3.421 -2.638 H 4.010 0.368 -0.439 H 5.371 2.500 -0.561 H 4.423 2.988 -1.918 H 5.899 0.361 -1.855 H 6.757 1.883 -2.206 H 4.352 1.171 -3.843 H 5.908 0.355 -4.155 H 7.714 1.540 -5.258 H 8.414 3.534 -6.536 H 7.064 5.604 -6.477 H 2.276 6.406 -4.837 H 1.091 6.531 -2.672 H 2.329 6.114 -0.549 H 5.959 5.660 -2.764 H 4.196 3.605 -4.013[\XYZ]

[V2000] ChemNLP 3D 44 43 0 0 0 0 0 0 0 0999 V2000 1.6254 -0.3512 -1.2016 O 0 0 0 0 0 1 0 0 0 0 0 0 2.1133 0.9750 -1.7933 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4361 0.8386 -3.2877 O 0 0 0 0 0 1 0 0 0 0 0 0 1.1090 2.1068 -1.5531 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6651 1.3268 -0.8293 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8005 2.1099 -1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 1.3673 -2.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4405 1.2544 -3.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 2.4442 -4.5400 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0994 2.4332 -5.2536 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4919 3.5576 -5.9657 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7383 4.7208 -5.9390 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5623 4.7528 -5.1950 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8216 5.8829 -5.1413 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1929 6.0504 -3.9478 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8279 6.3059 -3.9080 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1651 6.3718 -2.6914 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8485 6.1656 -1.5001 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1971 5.9550 -1.5917 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9051 5.5508 -0.4294 F 0 0 0 0 0 2 0 0 0 0 0 0 4.8974 5.9001 -2.7570 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1488 3.5954 -4.5510 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0568 2.2636 0.5823 S 0 0 0 0 0 4 0 0 0 0 0 0 1.9831 1.4828 1.1972 O 0 0 0 0 0 1 0 0 0 0 0 0 4.2001 2.3496 1.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6508 3.5882 0.1589 O 0 0 0 0 0 1 0 0 0 0 0 0 3.7635 2.9248 2.9056 Li 0 0 0 0 0 1 0 0 0 0 0 0 5.3650 3.9212 -0.5729 Li 0 0 0 0 0 1 0 0 0 0 0 0 3.2458 3.4206 -2.6379 Li 0 0 0 0 0 15 0 0 0 0 0 0 4.0100 0.3676 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3711 2.4996 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4234 2.9885 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8992 0.3607 -1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7573 1.8830 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 1.1707 -3.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9078 0.3545 -4.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7137 1.5396 -5.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4145 3.5343 -6.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0637 5.6036 -6.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2765 6.4064 -4.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0912 6.5308 -2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 6.1140 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9588 5.6601 -2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 3.6051 -4.0125 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 5 6 1 0 5 23 1 0 5 30 1 0 6 7 1 0 6 31 1 0 6 32 1 0 7 8 1 0 7 33 1 0 7 34 1 0 8 9 1 0 8 35 1 0 8 36 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 37 1 0 11 12 1 0 11 38 1 0 12 13 1 0 12 39 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 40 1 0 17 18 1 0 17 41 1 0 18 19 1 0 18 42 1 0 19 20 1 0 19 21 1 0 20 28 1 0 21 43 1 0 22 44 1 0 23 24 1 0 23 25 1 0 23 26 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 44 43 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.625410 -0.351175 -1.201588 0 VAL=1 M V30 2 P 2.113295 0.975005 -1.793336 0 M V30 3 O 2.436069 0.838625 -3.287664 0 VAL=1 M V30 4 O 1.109027 2.106777 -1.553138 0 VAL=1 M V30 5 C 3.665141 1.326820 -0.829261 0 VAL=3 M V30 6 C 4.800535 2.109890 -1.397649 0 M V30 7 C 5.790978 1.367338 -2.266050 0 M V30 8 C 5.440502 1.254445 -3.753457 0 M V30 9 C 5.903001 2.444153 -4.539962 0 VAL=3 M V30 10 C 7.099370 2.433204 -5.253601 0 VAL=3 M V30 11 C 7.491860 3.557583 -5.965669 0 VAL=3 M V30 12 C 6.738338 4.720801 -5.938998 0 VAL=3 M V30 13 C 5.562265 4.752755 -5.195003 0 VAL=3 M V30 14 O 4.821620 5.882937 -5.141253 0 M V30 15 C 4.192921 6.050396 -3.947828 0 VAL=3 M V30 16 C 2.827892 6.305918 -3.907961 0 VAL=3 M V30 17 C 2.165106 6.371844 -2.691377 0 VAL=3 M V30 18 C 2.848516 6.165633 -1.500109 0 VAL=3 M V30 19 C 4.197114 5.955023 -1.591746 0 VAL=3 M V30 20 F 4.905102 5.550784 -0.429395 0 VAL=2 M V30 21 C 4.897402 5.900070 -2.756971 0 VAL=3 M V30 22 C 5.148827 3.595385 -4.551019 0 VAL=3 M V30 23 S 3.056777 2.263645 0.582253 0 VAL=4 M V30 24 O 1.983114 1.482850 1.197221 0 VAL=1 M V30 25 O 4.200144 2.349620 1.530016 0 M V30 26 O 2.650842 3.588231 0.158920 0 VAL=1 M V30 27 Li 3.763471 2.924782 2.905578 0 VAL=1 M V30 28 Li 5.364962 3.921155 -0.572933 0 VAL=1 M V30 29 Li 3.245767 3.420631 -2.637912 0 VAL=-1 M V30 30 H 4.010020 0.367593 -0.438582 0 M V30 31 H 5.371062 2.499617 -0.560733 0 M V30 32 H 4.423396 2.988469 -1.918179 0 M V30 33 H 5.899205 0.360750 -1.854953 0 M V30 34 H 6.757253 1.883027 -2.206416 0 M V30 35 H 4.351748 1.170672 -3.843125 0 M V30 36 H 5.907772 0.354537 -4.155147 0 M V30 37 H 7.713659 1.539645 -5.258040 0 M V30 38 H 8.414481 3.534325 -6.535782 0 M V30 39 H 7.063746 5.603637 -6.476803 0 M V30 40 H 2.276477 6.406409 -4.836816 0 M V30 41 H 1.091228 6.530780 -2.671958 0 M V30 42 H 2.329216 6.114014 -0.548903 0 M V30 43 H 5.958767 5.660080 -2.764254 0 M V30 44 H 4.196262 3.605104 -4.012539 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 5 6 M V30 5 1 5 23 M V30 6 1 5 30 M V30 7 1 6 7 M V30 8 1 6 31 M V30 9 1 6 32 M V30 10 1 7 8 M V30 11 1 7 33 M V30 12 1 7 34 M V30 13 1 8 9 M V30 14 1 8 35 M V30 15 1 8 36 M V30 16 1 9 10 M V30 17 1 9 22 M V30 18 1 10 11 M V30 19 1 10 37 M V30 20 1 11 12 M V30 21 1 11 38 M V30 22 1 12 13 M V30 23 1 12 39 M V30 24 1 13 14 M V30 25 1 13 22 M V30 26 1 14 15 M V30 27 1 15 16 M V30 28 1 15 21 M V30 29 1 16 17 M V30 30 1 16 40 M V30 31 1 17 18 M V30 32 1 17 41 M V30 33 1 18 19 M V30 34 1 18 42 M V30 35 1 19 20 M V30 36 1 19 21 M V30 37 1 20 28 M V30 38 1 21 43 M V30 39 1 22 44 M V30 40 1 23 24 M V30 41 1 23 25 M V30 42 1 23 26 M V30 43 1 25 27 M V30 END BOND M V30 END CTAB M END [\V3000]

43d10621e3bfe17b8e4d8a46fb94dd36e00d67f0883f04c730e011656c6d1ccb

[H]C1C([H])C(OC2C([H])C([H])C([H])C(C([H])([H])C([H])([H])C([H])([H])C([H])(P(O)(O)O)S(O)(O)O)C2[H])C([H])C(F[Li])C1[H].[Li].[Li]

[XYZ] 44 Li3 P1 H15 C16 S1 O7 F1 O 1.008 2.351 -1.378 P 2.504 2.653 -1.202 O 2.993 3.616 -2.297 O 2.811 3.179 0.206 C 3.355 1.022 -1.450 C 4.803 0.957 -1.824 C 5.315 1.843 -2.924 C 4.652 1.707 -4.281 C 5.108 2.878 -5.110 C 6.021 2.803 -6.152 C 6.507 3.979 -6.717 C 6.181 5.223 -6.198 C 5.298 5.298 -5.122 O 5.041 6.474 -4.507 C 4.741 6.299 -3.183 C 5.626 5.612 -2.353 C 5.277 5.313 -1.054 C 4.060 5.721 -0.539 C 3.229 6.401 -1.386 F 1.899 6.605 -0.931 C 3.510 6.710 -2.687 C 4.709 4.125 -4.668 S 3.254 0.294 0.203 O 1.881 0.487 0.675 O 3.560 -1.134 0.033 O 4.238 1.007 1.013 Li 5.376 2.932 -0.876 Li 6.033 -0.213 -0.738 Li 1.055 5.122 -0.884 H 2.726 0.445 -2.127 H 5.088 -0.074 -2.046 H 5.398 1.257 -0.954 H 6.389 1.655 -3.028 H 5.172 2.872 -2.581 H 3.568 1.763 -4.137 H 4.931 0.754 -4.739 H 6.359 1.840 -6.516 H 7.202 3.920 -7.548 H 6.630 6.122 -6.601 H 6.560 5.239 -2.763 H 5.917 4.649 -0.467 H 3.741 5.425 0.457 H 2.778 7.177 -3.337 H 3.972 4.172 -3.875[\XYZ]

[V2000] ChemNLP 3D 44 43 0 0 0 0 0 0 0 0999 V2000 1.0077 2.3508 -1.3779 O 0 0 0 0 0 1 0 0 0 0 0 0 2.5039 2.6532 -1.2021 P 0 0 0 0 0 4 0 0 0 0 0 0 2.9926 3.6161 -2.2969 O 0 0 0 0 0 1 0 0 0 0 0 0 2.8109 3.1789 0.2064 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3555 1.0217 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8034 0.9569 -1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3146 1.8434 -2.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6524 1.7071 -4.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1076 2.8776 -5.1102 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0213 2.8032 -6.1523 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5072 3.9789 -6.7171 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1805 5.2226 -6.1980 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2982 5.2978 -5.1216 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0411 6.4744 -4.5067 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7410 6.2992 -3.1829 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6263 5.6118 -2.3526 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2772 5.3126 -1.0536 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0605 5.7214 -0.5392 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2288 6.4012 -1.3857 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8994 6.6046 -0.9308 F 0 0 0 0 0 2 0 0 0 0 0 0 3.5102 6.7102 -2.6871 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7090 4.1252 -4.6679 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2535 0.2944 0.2028 S 0 0 0 0 0 4 0 0 0 0 0 0 1.8810 0.4875 0.6751 O 0 0 0 0 0 1 0 0 0 0 0 0 3.5598 -1.1337 0.0327 O 0 0 0 0 0 1 0 0 0 0 0 0 4.2383 1.0071 1.0132 O 0 0 0 0 0 1 0 0 0 0 0 0 5.3757 2.9320 -0.8757 Li 0 0 0 0 0 15 0 0 0 0 0 0 6.0331 -0.2129 -0.7384 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.0547 5.1220 -0.8836 Li 0 0 0 0 0 1 0 0 0 0 0 0 2.7263 0.4449 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 -0.0740 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 1.2567 -0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3890 1.6546 -3.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1715 2.8721 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 1.7635 -4.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9308 0.7544 -4.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3594 1.8396 -6.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2025 3.9198 -7.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6302 6.1222 -6.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5599 5.2389 -2.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9166 4.6489 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7407 5.4246 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7784 7.1769 -3.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9717 4.1715 -3.8752 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 2 5 1 0 5 6 1 0 5 23 1 0 5 30 1 0 6 7 1 0 6 31 1 0 6 32 1 0 7 8 1 0 7 33 1 0 7 34 1 0 8 9 1 0 8 35 1 0 8 36 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 37 1 0 11 12 1 0 11 38 1 0 12 13 1 0 12 39 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 40 1 0 17 18 1 0 17 41 1 0 18 19 1 0 18 42 1 0 19 20 1 0 19 21 1 0 20 29 1 0 21 43 1 0 22 44 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 43 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.007703 2.350822 -1.377922 0 VAL=1 M V30 2 P 2.503860 2.653233 -1.202073 0 VAL=4 M V30 3 O 2.992632 3.616145 -2.296933 0 VAL=1 M V30 4 O 2.810890 3.178871 0.206434 0 VAL=1 M V30 5 C 3.355480 1.021711 -1.450474 0 M V30 6 C 4.803369 0.956934 -1.823909 0 M V30 7 C 5.314631 1.843351 -2.924016 0 M V30 8 C 4.652429 1.707076 -4.281328 0 M V30 9 C 5.107616 2.877621 -5.110169 0 VAL=3 M V30 10 C 6.021331 2.803182 -6.152280 0 VAL=3 M V30 11 C 6.507170 3.978863 -6.717145 0 VAL=3 M V30 12 C 6.180545 5.222559 -6.198022 0 VAL=3 M V30 13 C 5.298205 5.297841 -5.121616 0 VAL=3 M V30 14 O 5.041066 6.474373 -4.506733 0 M V30 15 C 4.741001 6.299237 -3.182852 0 VAL=3 M V30 16 C 5.626314 5.611780 -2.352610 0 VAL=3 M V30 17 C 5.277200 5.312640 -1.053574 0 VAL=3 M V30 18 C 4.060486 5.721355 -0.539164 0 VAL=3 M V30 19 C 3.228797 6.401208 -1.385677 0 VAL=3 M V30 20 F 1.899414 6.604569 -0.930778 0 VAL=2 M V30 21 C 3.510156 6.710165 -2.687119 0 VAL=3 M V30 22 C 4.708985 4.125239 -4.667916 0 VAL=3 M V30 23 S 3.253525 0.294350 0.202808 0 VAL=4 M V30 24 O 1.880987 0.487460 0.675052 0 VAL=1 M V30 25 O 3.559770 -1.133658 0.032669 0 VAL=1 M V30 26 O 4.238272 1.007051 1.013249 0 VAL=1 M V30 27 Li 5.375745 2.932003 -0.875694 0 VAL=-1 M V30 28 Li 6.033090 -0.212854 -0.738447 0 VAL=-1 M V30 29 Li 1.054698 5.121995 -0.883648 0 VAL=1 M V30 30 H 2.726275 0.444929 -2.127025 0 M V30 31 H 5.087833 -0.073976 -2.045957 0 M V30 32 H 5.398022 1.256737 -0.954170 0 M V30 33 H 6.389001 1.654592 -3.028467 0 M V30 34 H 5.171529 2.872111 -2.580710 0 M V30 35 H 3.568152 1.763492 -4.137280 0 M V30 36 H 4.930781 0.754442 -4.738744 0 M V30 37 H 6.359449 1.839590 -6.516386 0 M V30 38 H 7.202493 3.919817 -7.547796 0 M V30 39 H 6.630230 6.122233 -6.601453 0 M V30 40 H 6.559922 5.238944 -2.762637 0 M V30 41 H 5.916563 4.648944 -0.467012 0 M V30 42 H 3.740655 5.424610 0.456529 0 M V30 43 H 2.778419 7.176860 -3.336933 0 M V30 44 H 3.971731 4.171532 -3.875218 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 2 5 M V30 5 1 5 6 M V30 6 1 5 23 M V30 7 1 5 30 M V30 8 1 6 7 M V30 9 1 6 31 M V30 10 1 6 32 M V30 11 1 7 8 M V30 12 1 7 33 M V30 13 1 7 34 M V30 14 1 8 9 M V30 15 1 8 35 M V30 16 1 8 36 M V30 17 1 9 10 M V30 18 1 9 22 M V30 19 1 10 11 M V30 20 1 10 37 M V30 21 1 11 12 M V30 22 1 11 38 M V30 23 1 12 13 M V30 24 1 12 39 M V30 25 1 13 14 M V30 26 1 13 22 M V30 27 1 14 15 M V30 28 1 15 16 M V30 29 1 15 21 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 42 M V30 36 1 19 20 M V30 37 1 19 21 M V30 38 1 20 29 M V30 39 1 21 43 M V30 40 1 22 44 M V30 41 1 23 24 M V30 42 1 23 25 M V30 43 1 23 26 M V30 END BOND M V30 END CTAB M END [\V3000]

6c5ccc80957ffee6303398d52ad6fd7aadfa46dbbe307935ff48bd1dbd50bcff

OP(O)O.[H]C1C([H])C(F)C([H])C(OC2C([H])C([H])C([H])C(C([H])([H])C([H])([H])C([H])([H])C([H])S(O)(O)O)C2[H])C1[H].[Li].[Li].[Li]

[XYZ] 44 Li3 P1 H15 C16 S1 O7 F1 O 0.726 -1.026 -1.266 P 1.043 0.060 -0.220 O 0.593 1.435 -0.706 O 0.450 -0.278 1.144 C 2.886 -0.111 0.004 C 3.778 0.263 -1.164 C 4.106 1.711 -1.358 C 3.050 2.563 -1.978 C 3.613 3.884 -2.334 C 3.810 4.799 -1.308 C 4.392 6.024 -1.562 C 4.797 6.339 -2.851 C 4.627 5.421 -3.888 O 4.907 5.652 -5.178 C 5.902 6.483 -5.526 C 7.071 6.679 -4.789 C 8.083 7.481 -5.290 C 7.962 8.094 -6.528 C 6.802 7.871 -7.248 F 6.675 8.446 -8.437 C 5.775 7.085 -6.779 C 4.022 4.193 -3.613 S 3.422 0.394 1.711 O 2.346 1.109 2.387 O 3.686 -0.923 2.314 O 4.653 1.176 1.607 Li 5.882 0.983 -0.890 Li 2.192 0.633 -2.891 Li 2.793 2.825 0.307 H 2.930 -1.201 0.098 H 3.300 -0.068 -2.091 H 4.740 -0.242 -1.044 H 4.979 1.757 -2.022 H 4.372 2.133 -0.383 H 2.281 2.720 -1.224 H 2.675 2.039 -2.857 H 3.486 4.498 -0.301 H 4.532 6.743 -0.762 H 5.235 7.309 -3.053 H 7.196 6.191 -3.830 H 8.987 7.625 -4.707 H 8.747 8.722 -6.926 H 4.879 6.928 -7.366 H 3.870 3.472 -4.417[\XYZ]

[V2000] ChemNLP 3D 44 41 0 0 0 0 0 0 0 0999 V2000 0.7261 -1.0258 -1.2658 O 0 0 0 0 0 1 0 0 0 0 0 0 1.0433 0.0596 -0.2200 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5927 1.4353 -0.7064 O 0 0 0 0 0 1 0 0 0 0 0 0 0.4497 -0.2779 1.1436 O 0 0 0 0 0 1 0 0 0 0 0 0 2.8860 -0.1113 0.0035 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7778 0.2627 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1063 1.7114 -1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 2.5630 -1.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 3.8843 -2.3337 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8096 4.7993 -1.3077 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3923 6.0241 -1.5625 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7973 6.3395 -2.8512 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6270 5.4205 -3.8877 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9074 5.6522 -5.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 6.4827 -5.5263 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0711 6.6788 -4.7889 C 0 0 0 0 0 3 0 0 0 0 0 0 8.0834 7.4805 -5.2901 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9618 8.0939 -6.5278 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8025 7.8714 -7.2476 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6752 8.4456 -8.4371 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7753 7.0851 -6.7794 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0222 4.1928 -3.6126 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4216 0.3943 1.7109 S 0 0 0 0 0 4 0 0 0 0 0 0 2.3455 1.1088 2.3869 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6865 -0.9229 2.3141 O 0 0 0 0 0 1 0 0 0 0 0 0 4.6527 1.1756 1.6067 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8817 0.9835 -0.8897 Li 0 0 0 0 0 15 0 0 0 0 0 0 2.1923 0.6334 -2.8909 Li 0 0 0 0 0 15 0 0 0 0 0 0 2.7928 2.8247 0.3069 Li 0 0 0 0 0 15 0 0 0 0 0 0 2.9304 -1.2010 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3002 -0.0680 -2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7403 -0.2421 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 1.7574 -2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3722 2.1331 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 2.7198 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 2.0392 -2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 4.4983 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5316 6.7434 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2345 7.3092 -3.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.1912 -3.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9869 7.6248 -4.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7470 8.7220 -6.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8790 6.9278 -7.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8699 3.4715 -4.4175 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 5 6 1 0 5 23 1 0 5 30 1 0 6 7 1 0 6 31 1 0 6 32 1 0 7 8 1 0 7 33 1 0 7 34 1 0 8 9 1 0 8 35 1 0 8 36 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 37 1 0 11 12 1 0 11 38 1 0 12 13 1 0 12 39 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 40 1 0 17 18 1 0 17 41 1 0 18 19 1 0 18 42 1 0 19 20 1 0 19 21 1 0 21 43 1 0 22 44 1 0 23 24 1 0 23 25 1 0 23 26 1 0 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 41 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.726133 -1.025838 -1.265812 0 VAL=1 M V30 2 P 1.043286 0.059580 -0.220022 0 M V30 3 O 0.592701 1.435258 -0.706439 0 VAL=1 M V30 4 O 0.449662 -0.277854 1.143606 0 VAL=1 M V30 5 C 2.886043 -0.111311 0.003519 0 VAL=3 M V30 6 C 3.777844 0.262731 -1.163887 0 M V30 7 C 4.106302 1.711391 -1.357769 0 M V30 8 C 3.050042 2.562988 -1.977534 0 M V30 9 C 3.613438 3.884274 -2.333660 0 VAL=3 M V30 10 C 3.809605 4.799272 -1.307710 0 VAL=3 M V30 11 C 4.392309 6.024105 -1.562488 0 VAL=3 M V30 12 C 4.797255 6.339495 -2.851230 0 VAL=3 M V30 13 C 4.626998 5.420502 -3.887742 0 VAL=3 M V30 14 O 4.907354 5.652184 -5.177954 0 M V30 15 C 5.901876 6.482743 -5.526319 0 VAL=3 M V30 16 C 7.071077 6.678840 -4.788878 0 VAL=3 M V30 17 C 8.083382 7.480550 -5.290084 0 VAL=3 M V30 18 C 7.961772 8.093940 -6.527771 0 VAL=3 M V30 19 C 6.802476 7.871400 -7.247573 0 VAL=3 M V30 20 F 6.675241 8.445578 -8.437080 0 M V30 21 C 5.775285 7.085083 -6.779449 0 VAL=3 M V30 22 C 4.022214 4.192757 -3.612602 0 VAL=3 M V30 23 S 3.421620 0.394254 1.710948 0 VAL=4 M V30 24 O 2.345535 1.108825 2.386923 0 VAL=1 M V30 25 O 3.686500 -0.922874 2.314056 0 VAL=1 M V30 26 O 4.652740 1.175639 1.606695 0 VAL=1 M V30 27 Li 5.881652 0.983474 -0.889712 0 VAL=-1 M V30 28 Li 2.192265 0.633387 -2.890874 0 VAL=-1 M V30 29 Li 2.792760 2.824750 0.306950 0 VAL=-1 M V30 30 H 2.930362 -1.200966 0.098113 0 M V30 31 H 3.300186 -0.068037 -2.091266 0 M V30 32 H 4.740315 -0.242123 -1.043952 0 M V30 33 H 4.978681 1.757354 -2.022256 0 M V30 34 H 4.372226 2.133093 -0.383443 0 M V30 35 H 2.281096 2.719836 -1.224002 0 M V30 36 H 2.675007 2.039155 -2.856669 0 M V30 37 H 3.485635 4.498298 -0.300982 0 M V30 38 H 4.531592 6.743379 -0.762159 0 M V30 39 H 5.234532 7.309189 -3.052890 0 M V30 40 H 7.196177 6.191165 -3.830187 0 M V30 41 H 8.986922 7.624760 -4.707259 0 M V30 42 H 8.746988 8.722016 -6.926471 0 M V30 43 H 4.878952 6.927768 -7.366024 0 M V30 44 H 3.869914 3.471519 -4.417497 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 5 6 M V30 5 1 5 23 M V30 6 1 5 30 M V30 7 1 6 7 M V30 8 1 6 31 M V30 9 1 6 32 M V30 10 1 7 8 M V30 11 1 7 33 M V30 12 1 7 34 M V30 13 1 8 9 M V30 14 1 8 35 M V30 15 1 8 36 M V30 16 1 9 10 M V30 17 1 9 22 M V30 18 1 10 11 M V30 19 1 10 37 M V30 20 1 11 12 M V30 21 1 11 38 M V30 22 1 12 13 M V30 23 1 12 39 M V30 24 1 13 14 M V30 25 1 13 22 M V30 26 1 14 15 M V30 27 1 15 16 M V30 28 1 15 21 M V30 29 1 16 17 M V30 30 1 16 40 M V30 31 1 17 18 M V30 32 1 17 41 M V30 33 1 18 19 M V30 34 1 18 42 M V30 35 1 19 20 M V30 36 1 19 21 M V30 37 1 21 43 M V30 38 1 22 44 M V30 39 1 23 24 M V30 40 1 23 25 M V30 41 1 23 26 M V30 END BOND M V30 END CTAB M END [\V3000]

1456b67cf2a57704bf6f4beb09c06c9054f2a86df020b0cb870f1fcc32017c0a

[H]C1C([H])C(F)C([H])C(OC2C([H])C([H])C([H])C(C([H])([H])C3([H])(C([H])([H])C([H])(P(O)(O)O)S(O)(O)O)[H][K]3)C2[H])C1[H].[K].[K]

[XYZ] 44 K3 P1 H15 C16 S1 O7 F1 O 8.518 -2.531 2.790 P 8.520 -1.012 2.577 O 8.308 -0.258 3.892 O 9.741 -0.542 1.802 C 7.009 -0.626 1.578 C 5.751 -0.803 2.385 C 5.017 -2.101 2.177 C 5.528 -3.270 3.008 C 4.561 -3.503 4.132 C 3.474 -4.355 3.930 C 2.533 -4.566 4.937 C 2.645 -3.908 6.132 C 3.677 -2.948 6.315 O 3.646 -2.317 7.425 C 4.146 -1.147 7.593 C 4.246 -0.169 6.577 C 4.706 1.085 6.867 C 5.104 1.416 8.153 C 4.978 0.459 9.152 F 5.338 0.795 10.384 C 4.477 -0.789 8.920 C 4.654 -2.794 5.304 S 7.264 1.102 1.007 O 8.276 0.992 -0.048 O 5.967 1.532 0.473 O 7.682 1.917 2.143 K 3.078 -0.790 1.180 K 2.669 3.404 1.366 K 4.751 0.923 4.122 H 6.970 -1.227 0.663 H 5.022 -0.015 2.149 H 5.975 -0.726 3.457 H 5.016 -2.325 1.099 H 3.970 -1.918 2.499 H 6.516 -3.013 3.408 H 5.598 -4.169 2.393 H 3.384 -4.878 2.980 H 1.711 -5.254 4.764 H 1.909 -4.020 6.918 H 3.836 -0.394 5.583 H 4.733 1.846 6.066 H 5.481 2.404 8.389 H 4.403 -1.534 9.701 H 5.530 -2.171 5.500[\XYZ]

[V2000] ChemNLP 3D 44 44 0 0 0 0 0 0 0 0999 V2000 8.5182 -2.5315 2.7901 O 0 0 0 0 0 1 0 0 0 0 0 0 8.5205 -1.0125 2.5770 P 0 0 0 0 0 4 0 0 0 0 0 0 8.3084 -0.2583 3.8920 O 0 0 0 0 0 1 0 0 0 0 0 0 9.7409 -0.5421 1.8018 O 0 0 0 0 0 1 0 0 0 0 0 0 7.0091 -0.6258 1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7514 -0.8031 2.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0166 -2.1013 2.1769 C 0 0 0 0 0 5 0 0 0 0 0 0 5.5276 -3.2703 3.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5612 -3.5026 4.1317 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4735 -4.3548 3.9304 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5326 -4.5662 4.9367 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6451 -3.9075 6.1317 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6772 -2.9485 6.3151 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6465 -2.3170 7.4248 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1458 -1.1467 7.5927 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2461 -0.1686 6.5769 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7057 1.0849 6.8670 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1039 1.4164 8.1534 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9780 0.4592 9.1524 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3385 0.7950 10.3839 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4769 -0.7892 8.9201 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6536 -2.7939 5.3035 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2642 1.1023 1.0069 S 0 0 0 0 0 4 0 0 0 0 0 0 8.2756 0.9923 -0.0484 O 0 0 0 0 0 1 0 0 0 0 0 0 5.9670 1.5318 0.4731 O 0 0 0 0 0 1 0 0 0 0 0 0 7.6817 1.9175 2.1425 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0779 -0.7899 1.1805 K 0 0 0 0 0 2 0 0 0 0 0 0 2.6693 3.4037 1.3658 K 0 0 0 0 0 15 0 0 0 0 0 0 4.7508 0.9233 4.1221 K 0 0 0 0 0 15 0 0 0 0 0 0 6.9695 -1.2270 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0215 -0.0154 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9755 -0.7259 3.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 -2.3249 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 -1.9182 2.4988 H 0 0 0 0 0 2 0 0 0 0 0 0 6.5157 -3.0126 3.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5982 -4.1690 2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3845 -4.8782 2.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7115 -5.2545 4.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 -4.0197 6.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8356 -0.3944 5.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7331 1.8459 6.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4806 2.4039 8.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4028 -1.5336 9.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5303 -2.1707 5.5001 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 2 5 1 0 5 6 1 0 5 23 1 0 5 30 1 0 6 7 1 0 6 31 1 0 6 32 1 0 7 8 1 0 7 27 1 0 7 33 1 0 7 34 1 0 8 9 1 0 8 35 1 0 8 36 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 37 1 0 11 12 1 0 11 38 1 0 12 13 1 0 12 39 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 40 1 0 17 18 1 0 17 41 1 0 18 19 1 0 18 42 1 0 19 20 1 0 19 21 1 0 21 43 1 0 22 44 1 0 23 24 1 0 23 25 1 0 23 26 1 0 27 34 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 44 0 0 0 M V30 BEGIN ATOM M V30 1 O 8.518216 -2.531488 2.790108 0 VAL=1 M V30 2 P 8.520455 -1.012467 2.577034 0 VAL=4 M V30 3 O 8.308373 -0.258305 3.892015 0 VAL=1 M V30 4 O 9.740868 -0.542143 1.801846 0 VAL=1 M V30 5 C 7.009138 -0.625842 1.577693 0 M V30 6 C 5.751382 -0.803135 2.385483 0 M V30 7 C 5.016589 -2.101252 2.176938 0 VAL=5 M V30 8 C 5.527612 -3.270297 3.007600 0 M V30 9 C 4.561157 -3.502622 4.131707 0 VAL=3 M V30 10 C 3.473500 -4.354783 3.930401 0 VAL=3 M V30 11 C 2.532595 -4.566189 4.936658 0 VAL=3 M V30 12 C 2.645141 -3.907509 6.131717 0 VAL=3 M V30 13 C 3.677220 -2.948499 6.315113 0 VAL=3 M V30 14 O 3.646493 -2.316974 7.424821 0 M V30 15 C 4.145821 -1.146692 7.592661 0 VAL=3 M V30 16 C 4.246116 -0.168599 6.576878 0 VAL=3 M V30 17 C 4.705742 1.084932 6.866993 0 VAL=3 M V30 18 C 5.103912 1.416423 8.153396 0 VAL=3 M V30 19 C 4.978034 0.459164 9.152449 0 VAL=3 M V30 20 F 5.338494 0.794971 10.383886 0 M V30 21 C 4.476870 -0.789237 8.920060 0 VAL=3 M V30 22 C 4.653587 -2.793915 5.303531 0 VAL=3 M V30 23 S 7.264232 1.102263 1.006858 0 VAL=4 M V30 24 O 8.275631 0.992270 -0.048400 0 VAL=1 M V30 25 O 5.966999 1.531787 0.473145 0 VAL=1 M V30 26 O 7.681748 1.917499 2.142506 0 VAL=1 M V30 27 K 3.077876 -0.789929 1.180455 0 VAL=2 M V30 28 K 2.669317 3.403698 1.365817 0 VAL=-1 M V30 29 K 4.750778 0.923263 4.122072 0 VAL=-1 M V30 30 H 6.969520 -1.227035 0.662896 0 M V30 31 H 5.021517 -0.015445 2.148760 0 M V30 32 H 5.975457 -0.725937 3.457110 0 M V30 33 H 5.015924 -2.324861 1.098740 0 M V30 34 H 3.969942 -1.918200 2.498767 0 VAL=2 M V30 35 H 6.515730 -3.012632 3.408112 0 M V30 36 H 5.598220 -4.169046 2.392615 0 M V30 37 H 3.384459 -4.878206 2.980320 0 M V30 38 H 1.711467 -5.254479 4.764391 0 M V30 39 H 1.909317 -4.019716 6.918311 0 M V30 40 H 3.835617 -0.394374 5.582683 0 M V30 41 H 4.733143 1.845929 6.066397 0 M V30 42 H 5.480603 2.403865 8.388956 0 M V30 43 H 4.402832 -1.533624 9.701318 0 M V30 44 H 5.530256 -2.170732 5.500083 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 2 5 M V30 5 1 5 6 M V30 6 1 5 23 M V30 7 1 5 30 M V30 8 1 6 7 M V30 9 1 6 31 M V30 10 1 6 32 M V30 11 1 7 8 M V30 12 1 7 27 M V30 13 1 7 33 M V30 14 1 7 34 M V30 15 1 8 9 M V30 16 1 8 35 M V30 17 1 8 36 M V30 18 1 9 10 M V30 19 1 9 22 M V30 20 1 10 11 M V30 21 1 10 37 M V30 22 1 11 12 M V30 23 1 11 38 M V30 24 1 12 13 M V30 25 1 12 39 M V30 26 1 13 14 M V30 27 1 13 22 M V30 28 1 14 15 M V30 29 1 15 16 M V30 30 1 15 21 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 42 M V30 37 1 19 20 M V30 38 1 19 21 M V30 39 1 21 43 M V30 40 1 22 44 M V30 41 1 23 24 M V30 42 1 23 25 M V30 43 1 23 26 M V30 44 1 27 34 M V30 END BOND M V30 END CTAB M END [\V3000]

8387e7447805cb0acc3dd4da9a7fb1c6415e3c86102fad57f1e07783baec5ee2

OP(O)O[K].[H]C1C([H])C(F)C([H])C(OC2C([H])C([H])C([H])C(C([H])([H])([K])C([H])([H])C([H])([H])C([H])S(O)(O)O)C2[H])C1[H].[K]

[XYZ] 44 K3 P1 H15 C16 S1 O7 F1 O 6.692 0.906 -0.635 P 7.812 1.138 0.394 O 9.119 0.490 -0.061 O 7.966 2.624 0.725 C 7.288 0.336 2.000 C 6.002 -0.439 2.002 C 4.747 0.328 1.675 C 3.569 -0.198 2.461 C 3.676 -0.005 3.931 C 3.573 1.273 4.493 C 3.716 1.458 5.862 C 3.922 0.387 6.699 C 3.994 -0.918 6.158 O 4.214 -2.009 6.795 C 3.972 -2.195 8.035 C 3.016 -1.486 8.808 C 2.814 -1.821 10.124 C 3.542 -2.849 10.715 C 4.449 -3.562 9.939 F 5.114 -4.555 10.516 C 4.659 -3.289 8.621 C 3.904 -1.065 4.760 S 8.568 -0.845 2.511 O 8.082 -1.348 3.810 O 8.623 -1.900 1.504 O 9.820 -0.098 2.653 K 2.444 -1.127 0.386 K 5.119 -2.954 2.265 K 5.849 -1.081 -0.873 H 7.254 1.120 2.759 H 5.865 -0.870 3.000 H 6.049 -1.271 1.274 H 4.491 0.147 0.612 H 4.885 1.387 1.892 H 3.538 -1.280 2.205 H 2.656 0.285 2.071 H 3.407 2.122 3.836 H 3.677 2.463 6.270 H 4.123 0.536 7.751 H 2.390 -0.749 8.323 H 2.070 -1.292 10.711 H 3.391 -3.115 11.752 H 5.385 -3.826 8.025 H 3.960 -2.091 4.335[\XYZ]

[V2000] ChemNLP 3D 44 43 0 0 0 0 0 0 0 0999 V2000 6.6923 0.9062 -0.6349 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8125 1.1383 0.3943 P 0 0 0 0 0 0 0 0 0 0 0 0 9.1189 0.4899 -0.0615 O 0 0 0 0 0 1 0 0 0 0 0 0 7.9657 2.6238 0.7248 O 0 0 0 0 0 1 0 0 0 0 0 0 7.2884 0.3358 2.0002 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0020 -0.4385 2.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 0.3281 1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5685 -0.1984 2.4608 C 0 0 0 0 0 5 0 0 0 0 0 0 3.6760 -0.0054 3.9305 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5733 1.2730 4.4925 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7162 1.4584 5.8619 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9220 0.3873 6.6991 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9936 -0.9184 6.1578 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2136 -2.0093 6.7945 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9719 -2.1948 8.0352 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0159 -1.4857 8.8082 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8138 -1.8209 10.1236 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5424 -2.8488 10.7146 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4490 -3.5622 9.9395 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1139 -4.5554 10.5161 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6585 -3.2888 8.6213 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9035 -1.0653 4.7596 C 0 0 0 0 0 3 0 0 0 0 0 0 8.5680 -0.8449 2.5114 S 0 0 0 0 0 4 0 0 0 0 0 0 8.0825 -1.3476 3.8103 O 0 0 0 0 0 1 0 0 0 0 0 0 8.6234 -1.8997 1.5036 O 0 0 0 0 0 1 0 0 0 0 0 0 9.8196 -0.0982 2.6529 O 0 0 0 0 0 1 0 0 0 0 0 0 2.4436 -1.1272 0.3860 K 0 0 0 0 0 1 0 0 0 0 0 0 5.1185 -2.9539 2.2654 K 0 0 0 0 0 15 0 0 0 0 0 0 5.8493 -1.0808 -0.8725 K 0 0 0 0 0 1 0 0 0 0 0 0 7.2535 1.1199 2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8651 -0.8701 3.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0485 -1.2713 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4911 0.1475 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 1.3868 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5385 -1.2797 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6558 0.2846 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 2.1223 3.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 2.4629 6.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1233 0.5364 7.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 -0.7489 8.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 -1.2915 10.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 -3.1151 11.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3854 -3.8263 8.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9599 -2.0907 4.3351 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 5 6 1 0 5 23 1 0 5 30 1 0 6 7 1 0 6 31 1 0 6 32 1 0 7 8 1 0 7 33 1 0 7 34 1 0 8 9 1 0 8 27 1 0 8 35 1 0 8 36 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 37 1 0 11 12 1 0 11 38 1 0 12 13 1 0 12 39 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 40 1 0 17 18 1 0 17 41 1 0 18 19 1 0 18 42 1 0 19 20 1 0 19 21 1 0 21 43 1 0 22 44 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 43 0 0 0 M V30 BEGIN ATOM M V30 1 O 6.692298 0.906166 -0.634881 0 M V30 2 P 7.812495 1.138308 0.394257 0 M V30 3 O 9.118920 0.489855 -0.061498 0 VAL=1 M V30 4 O 7.965734 2.623760 0.724805 0 VAL=1 M V30 5 C 7.288404 0.335783 2.000245 0 VAL=3 M V30 6 C 6.002012 -0.438503 2.001870 0 M V30 7 C 4.746992 0.328110 1.674612 0 M V30 8 C 3.568548 -0.198364 2.460784 0 VAL=5 M V30 9 C 3.675982 -0.005368 3.930522 0 VAL=3 M V30 10 C 3.573298 1.272960 4.492534 0 VAL=3 M V30 11 C 3.716197 1.458358 5.861859 0 VAL=3 M V30 12 C 3.921951 0.387318 6.699066 0 VAL=3 M V30 13 C 3.993561 -0.918430 6.157779 0 VAL=3 M V30 14 O 4.213595 -2.009319 6.794527 0 M V30 15 C 3.971872 -2.194804 8.035239 0 VAL=3 M V30 16 C 3.015916 -1.485686 8.808151 0 VAL=3 M V30 17 C 2.813813 -1.820860 10.123612 0 VAL=3 M V30 18 C 3.542426 -2.848779 10.714557 0 VAL=3 M V30 19 C 4.448976 -3.562247 9.939462 0 VAL=3 M V30 20 F 5.113933 -4.555398 10.516086 0 M V30 21 C 4.658505 -3.288835 8.621282 0 VAL=3 M V30 22 C 3.903544 -1.065271 4.759575 0 VAL=3 M V30 23 S 8.567996 -0.844920 2.511366 0 VAL=4 M V30 24 O 8.082462 -1.347594 3.810326 0 VAL=1 M V30 25 O 8.623421 -1.899670 1.503574 0 VAL=1 M V30 26 O 9.819637 -0.098233 2.652886 0 VAL=1 M V30 27 K 2.443598 -1.127231 0.385977 0 VAL=1 M V30 28 K 5.118547 -2.953895 2.265384 0 VAL=-1 M V30 29 K 5.849263 -1.080817 -0.872516 0 VAL=1 M V30 30 H 7.253549 1.119857 2.758984 0 M V30 31 H 5.865074 -0.870052 3.000204 0 M V30 32 H 6.048522 -1.271266 1.273976 0 M V30 33 H 4.491096 0.147464 0.611811 0 M V30 34 H 4.884951 1.386840 1.892428 0 M V30 35 H 3.538494 -1.279743 2.205256 0 M V30 36 H 2.655845 0.284554 2.070743 0 M V30 37 H 3.406520 2.122261 3.835792 0 M V30 38 H 3.677328 2.462902 6.269902 0 M V30 39 H 4.123302 0.536387 7.751111 0 M V30 40 H 2.389954 -0.748895 8.323403 0 M V30 41 H 2.070248 -1.291502 10.710678 0 M V30 42 H 3.391395 -3.115088 11.751904 0 M V30 43 H 5.385387 -3.826321 8.025201 0 M V30 44 H 3.959879 -2.090720 4.335136 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 5 6 M V30 6 1 5 23 M V30 7 1 5 30 M V30 8 1 6 7 M V30 9 1 6 31 M V30 10 1 6 32 M V30 11 1 7 8 M V30 12 1 7 33 M V30 13 1 7 34 M V30 14 1 8 9 M V30 15 1 8 27 M V30 16 1 8 35 M V30 17 1 8 36 M V30 18 1 9 10 M V30 19 1 9 22 M V30 20 1 10 11 M V30 21 1 10 37 M V30 22 1 11 12 M V30 23 1 11 38 M V30 24 1 12 13 M V30 25 1 12 39 M V30 26 1 13 14 M V30 27 1 13 22 M V30 28 1 14 15 M V30 29 1 15 16 M V30 30 1 15 21 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 42 M V30 37 1 19 20 M V30 38 1 19 21 M V30 39 1 21 43 M V30 40 1 22 44 M V30 41 1 23 24 M V30 42 1 23 25 M V30 43 1 23 26 M V30 END BOND M V30 END CTAB M END [\V3000]

f41d169c181158eb04517575e3c47040afb083ed9654f7b8d6edba6b85e753e2

OP(O)O[K].[H]C1C([H])C(F)C([H])C(OC2C([H])C([H])C([H])C(C([H])([H])C3([H])[H][K][H]C(S(O)(O)O)C3([H])[H])C2[H])C1[H].[K]

[XYZ] 44 K3 P1 H15 C16 S1 O7 F1 O 9.168 0.048 1.388 P 7.766 0.644 1.228 O 7.715 2.068 1.810 O 7.203 0.545 -0.180 C 6.627 -0.320 2.351 C 5.213 0.216 2.367 C 5.068 1.484 3.182 C 3.613 1.873 3.395 C 2.780 0.772 4.006 C 1.479 0.569 3.536 C 0.691 -0.477 4.014 C 1.193 -1.350 4.939 C 2.498 -1.147 5.462 O 2.956 -2.071 6.210 C 3.959 -1.924 6.997 C 4.243 -0.740 7.719 C 5.335 -0.686 8.553 C 6.216 -1.762 8.630 C 5.916 -2.905 7.911 F 6.881 -3.915 7.872 C 4.806 -3.045 7.140 C 3.261 -0.053 4.990 S 6.489 -2.127 2.105 O 5.752 -2.306 0.858 O 7.840 -2.676 2.117 O 5.733 -2.551 3.297 K 6.943 0.431 5.201 K 10.382 -0.166 3.247 K 8.540 -3.234 5.927 H 7.057 -0.242 3.362 H 4.567 -0.550 2.814 H 4.898 0.403 1.338 H 5.586 2.304 2.676 H 5.528 1.321 4.166 H 3.175 2.140 2.430 H 3.577 2.748 4.053 H 1.096 1.220 2.759 H -0.314 -0.606 3.625 H 0.608 -2.173 5.328 H 3.531 0.078 7.675 H 5.537 0.215 9.132 H 7.108 -1.711 9.252 H 4.612 -3.933 6.540 H 4.308 0.029 5.323[\XYZ]

[V2000] ChemNLP 3D 44 44 0 0 0 0 0 0 0 0999 V2000 9.1683 0.0477 1.3875 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7659 0.6444 1.2281 P 0 0 0 0 0 0 0 0 0 0 0 0 7.7151 2.0682 1.8103 O 0 0 0 0 0 1 0 0 0 0 0 0 7.2026 0.5451 -0.1805 O 0 0 0 0 0 1 0 0 0 0 0 0 6.6274 -0.3203 2.3511 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2129 0.2163 2.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0678 1.4843 3.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6127 1.8728 3.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 0.7724 4.0063 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4794 0.5690 3.5362 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6905 -0.4769 4.0136 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1932 -1.3498 4.9386 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4980 -1.1469 5.4621 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9561 -2.0706 6.2102 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9589 -1.9244 6.9969 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2430 -0.7399 7.7191 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3349 -0.6858 8.5525 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2156 -1.7620 8.6301 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9159 -2.9049 7.9107 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8808 -3.9149 7.8722 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8065 -3.0453 7.1395 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2606 -0.0533 4.9903 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4886 -2.1266 2.1053 S 0 0 0 0 0 4 0 0 0 0 0 0 5.7521 -2.3060 0.8580 O 0 0 0 0 0 1 0 0 0 0 0 0 7.8396 -2.6756 2.1167 O 0 0 0 0 0 1 0 0 0 0 0 0 5.7329 -2.5510 3.2968 O 0 0 0 0 0 1 0 0 0 0 0 0 6.9431 0.4309 5.2012 K 0 0 0 0 0 2 0 0 0 0 0 0 10.3818 -0.1663 3.2467 K 0 0 0 0 0 1 0 0 0 0 0 0 8.5401 -3.2342 5.9271 K 0 0 0 0 0 15 0 0 0 0 0 0 7.0574 -0.2424 3.3623 H 0 0 0 0 0 2 0 0 0 0 0 0 4.5669 -0.5500 2.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8977 0.4031 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 2.3038 2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5280 1.3214 4.1664 H 0 0 0 0 0 2 0 0 0 0 0 0 3.1749 2.1400 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5773 2.7477 4.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 1.2203 2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 -0.6064 3.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6077 -2.1735 5.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5311 0.0779 7.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5372 0.2154 9.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1084 -1.7110 9.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 -3.9325 6.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3084 0.0295 5.3231 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 5 6 1 0 5 23 1 0 5 30 1 0 6 7 1 0 6 31 1 0 6 32 1 0 7 8 1 0 7 33 1 0 7 34 1 0 8 9 1 0 8 35 1 0 8 36 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 37 1 0 11 12 1 0 11 38 1 0 12 13 1 0 12 39 1 0 13 14 1 0 13 22 1 0 14 15 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 40 1 0 17 18 1 0 17 41 1 0 18 19 1 0 18 42 1 0 19 20 1 0 19 21 1 0 21 43 1 0 22 44 1 0 23 24 1 0 23 25 1 0 23 26 1 0 27 30 1 0 27 34 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 44 0 0 0 M V30 BEGIN ATOM M V30 1 O 9.168298 0.047732 1.387536 0 M V30 2 P 7.765943 0.644429 1.228146 0 M V30 3 O 7.715087 2.068157 1.810349 0 VAL=1 M V30 4 O 7.202581 0.545085 -0.180476 0 VAL=1 M V30 5 C 6.627442 -0.320338 2.351081 0 VAL=3 M V30 6 C 5.212929 0.216284 2.367496 0 M V30 7 C 5.067791 1.484274 3.182031 0 M V30 8 C 3.612660 1.872794 3.394928 0 M V30 9 C 2.779525 0.772431 4.006343 0 VAL=3 M V30 10 C 1.479362 0.569038 3.536157 0 VAL=3 M V30 11 C 0.690544 -0.476936 4.013626 0 VAL=3 M V30 12 C 1.193202 -1.349832 4.938618 0 VAL=3 M V30 13 C 2.498014 -1.146944 5.462128 0 VAL=3 M V30 14 O 2.956137 -2.070555 6.210224 0 M V30 15 C 3.958886 -1.924411 6.996947 0 VAL=3 M V30 16 C 4.243012 -0.739924 7.719054 0 VAL=3 M V30 17 C 5.334852 -0.685790 8.552548 0 VAL=3 M V30 18 C 6.215572 -1.761997 8.630095 0 VAL=3 M V30 19 C 5.915928 -2.904856 7.910684 0 VAL=3 M V30 20 F 6.880845 -3.914917 7.872239 0 M V30 21 C 4.806491 -3.045304 7.139541 0 VAL=3 M V30 22 C 3.260614 -0.053300 4.990290 0 VAL=3 M V30 23 S 6.488569 -2.126559 2.105280 0 VAL=4 M V30 24 O 5.752129 -2.305961 0.858006 0 VAL=1 M V30 25 O 7.839570 -2.675595 2.116679 0 VAL=1 M V30 26 O 5.732857 -2.550974 3.296822 0 VAL=1 M V30 27 K 6.943104 0.430885 5.201209 0 VAL=2 M V30 28 K 10.381810 -0.166295 3.246720 0 VAL=1 M V30 29 K 8.540140 -3.234231 5.927140 0 VAL=-1 M V30 30 H 7.057437 -0.242411 3.362339 0 VAL=2 M V30 31 H 4.566944 -0.550028 2.814287 0 M V30 32 H 4.897664 0.403123 1.337570 0 M V30 33 H 5.586175 2.303836 2.676132 0 M V30 34 H 5.528034 1.321432 4.166360 0 VAL=2 M V30 35 H 3.174919 2.139976 2.430123 0 M V30 36 H 3.577346 2.747689 4.052658 0 M V30 37 H 1.096114 1.220260 2.758895 0 M V30 38 H -0.313959 -0.606399 3.625302 0 M V30 39 H 0.607703 -2.173480 5.327942 0 M V30 40 H 3.531109 0.077917 7.674894 0 M V30 41 H 5.537245 0.215435 9.131528 0 M V30 42 H 7.108364 -1.711044 9.251598 0 M V30 43 H 4.611551 -3.932549 6.539749 0 M V30 44 H 4.308437 0.029464 5.323128 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 5 6 M V30 6 1 5 23 M V30 7 1 5 30 M V30 8 1 6 7 M V30 9 1 6 31 M V30 10 1 6 32 M V30 11 1 7 8 M V30 12 1 7 33 M V30 13 1 7 34 M V30 14 1 8 9 M V30 15 1 8 35 M V30 16 1 8 36 M V30 17 1 9 10 M V30 18 1 9 22 M V30 19 1 10 11 M V30 20 1 10 37 M V30 21 1 11 12 M V30 22 1 11 38 M V30 23 1 12 13 M V30 24 1 12 39 M V30 25 1 13 14 M V30 26 1 13 22 M V30 27 1 14 15 M V30 28 1 15 16 M V30 29 1 15 21 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 42 M V30 36 1 19 20 M V30 37 1 19 21 M V30 38 1 21 43 M V30 39 1 22 44 M V30 40 1 23 24 M V30 41 1 23 25 M V30 42 1 23 26 M V30 43 1 27 30 M V30 44 1 27 34 M V30 END BOND M V30 END CTAB M END [\V3000]

f6fe8171362461563b02a7b7d761c80025c8ff5a6b41ac079dc1cecedd35ad33

[H]C1C([H])C([H])C2C(C1[H])C(O)C1C([H])C([H])C(C34O[K]3O4)C([H])C1C([H])([H])C2([H])[H]

[XYZ] 31 K1 H11 C16 O3 O 2.268 -0.165 1.117 C 2.233 0.030 -0.120 O 1.570 0.923 -0.694 C 3.005 -0.955 -1.004 C 2.682 -1.089 -2.354 C 3.364 -2.001 -3.140 C 4.366 -2.800 -2.586 C 4.714 -2.651 -1.242 C 4.022 -1.735 -0.459 C 5.820 -3.496 -0.674 C 5.341 -4.945 -0.545 C 5.300 -5.728 -1.837 C 5.373 -7.117 -1.708 C 5.367 -7.958 -2.808 C 5.304 -7.415 -4.085 C 5.243 -6.043 -4.230 C 5.225 -5.177 -3.125 C 5.078 -3.740 -3.502 O 5.433 -3.356 -4.599 K -0.068 0.186 0.795 H 1.902 -0.464 -2.787 H 3.125 -2.108 -4.192 H 4.276 -1.609 0.591 H 6.108 -3.126 0.315 H 6.703 -3.451 -1.319 H 4.339 -4.953 -0.097 H 5.999 -5.472 0.153 H 5.441 -7.548 -0.714 H 5.423 -9.031 -2.668 H 5.304 -8.056 -4.959 H 5.191 -5.606 -5.222[\XYZ]

[V2000] ChemNLP 3D 31 35 0 0 0 0 0 0 0 0999 V2000 2.2683 -0.1647 1.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 0.0297 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5696 0.9227 -0.6945 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 -0.9548 -1.0038 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6824 -1.0891 -2.3536 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3644 -2.0011 -3.1402 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3664 -2.8004 -2.5860 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7142 -2.6506 -1.2424 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0223 -1.7354 -0.4588 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8205 -3.4957 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3412 -4.9454 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3000 -5.7280 -1.8366 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3732 -7.1171 -1.7077 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3666 -7.9577 -2.8080 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3036 -7.4149 -4.0854 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2433 -6.0429 -4.2303 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2254 -5.1775 -3.1245 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0785 -3.7403 -3.5016 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4327 -3.3560 -4.5992 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.0676 0.1863 0.7951 K 0 0 0 0 0 3 0 0 0 0 0 0 1.9023 -0.4643 -2.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1246 -2.1083 -4.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2764 -1.6090 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1076 -3.1256 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7035 -3.4512 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3389 -4.9528 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9993 -5.4724 0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4407 -7.5485 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4233 -9.0310 -2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3037 -8.0565 -4.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1908 -5.6063 -5.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 2 3 1 0 2 4 1 0 2 20 1 0 3 20 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 21 1 0 6 7 1 0 6 22 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 10 1 0 9 23 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 1 0 11 26 1 0 11 27 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 16 31 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 31 35 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.268307 -0.164653 1.116698 0 M V30 2 C 2.233411 0.029677 -0.119935 0 M V30 3 O 1.569571 0.922714 -0.694482 0 M V30 4 C 3.005037 -0.954849 -1.003756 0 VAL=3 M V30 5 C 2.682450 -1.089102 -2.353628 0 VAL=3 M V30 6 C 3.364407 -2.001134 -3.140246 0 VAL=3 M V30 7 C 4.366354 -2.800411 -2.586042 0 VAL=3 M V30 8 C 4.714189 -2.650585 -1.242445 0 VAL=3 M V30 9 C 4.022306 -1.735392 -0.458835 0 VAL=3 M V30 10 C 5.820475 -3.495741 -0.673674 0 M V30 11 C 5.341215 -4.945382 -0.545160 0 M V30 12 C 5.299986 -5.727973 -1.836555 0 VAL=3 M V30 13 C 5.373198 -7.117054 -1.707748 0 VAL=3 M V30 14 C 5.366624 -7.957666 -2.807950 0 VAL=3 M V30 15 C 5.303623 -7.414929 -4.085446 0 VAL=3 M V30 16 C 5.243296 -6.042903 -4.230280 0 VAL=3 M V30 17 C 5.225428 -5.177474 -3.124510 0 VAL=3 M V30 18 C 5.078453 -3.740261 -3.501570 0 VAL=3 M V30 19 O 5.432708 -3.356021 -4.599197 0 VAL=1 M V30 20 K -0.067624 0.186335 0.795099 0 VAL=3 M V30 21 H 1.902307 -0.464341 -2.787138 0 M V30 22 H 3.124615 -2.108336 -4.192354 0 M V30 23 H 4.276364 -1.608974 0.590660 0 M V30 24 H 6.107621 -3.125553 0.314549 0 M V30 25 H 6.703466 -3.451211 -1.318710 0 M V30 26 H 4.338887 -4.952804 -0.097323 0 M V30 27 H 5.999259 -5.472372 0.153275 0 M V30 28 H 5.440672 -7.548476 -0.714063 0 M V30 29 H 5.423345 -9.031004 -2.667990 0 M V30 30 H 5.303728 -8.056496 -4.959117 0 M V30 31 H 5.190823 -5.606328 -5.222027 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 2 20 M V30 6 1 3 20 M V30 7 1 4 5 M V30 8 1 4 9 M V30 9 1 5 6 M V30 10 1 5 21 M V30 11 1 6 7 M V30 12 1 6 22 M V30 13 1 7 8 M V30 14 1 7 18 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 9 23 M V30 18 1 10 11 M V30 19 1 10 24 M V30 20 1 10 25 M V30 21 1 11 12 M V30 22 1 11 26 M V30 23 1 11 27 M V30 24 1 12 13 M V30 25 1 12 17 M V30 26 1 13 14 M V30 27 1 13 28 M V30 28 1 14 15 M V30 29 1 14 29 M V30 30 1 15 16 M V30 31 1 15 30 M V30 32 1 16 17 M V30 33 1 16 31 M V30 34 1 17 18 M V30 35 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

72cc41827ec46974031db2c96ec9f4e825b8202ddc791a0ce0d6e83f841bab29

[H]C1C([H])C([H])C2C(C1[H])C(O)C1C([H])C([H])C(C34O[K]3O4)C([H])C1C([H])([H])C2([H])[H]

[XYZ] 31 K1 H11 C16 O3 O 1.525 -0.545 1.008 C 2.268 -0.055 0.136 O 2.339 1.151 -0.180 C 3.029 -1.047 -0.764 C 2.502 -1.253 -2.038 C 3.110 -2.139 -2.911 C 4.240 -2.851 -2.505 C 4.780 -2.641 -1.236 C 4.167 -1.741 -0.370 C 5.997 -3.420 -0.821 C 5.605 -4.887 -0.610 C 5.447 -5.697 -1.875 C 5.623 -7.076 -1.743 C 5.537 -7.933 -2.827 C 5.285 -7.417 -4.093 C 5.112 -6.055 -4.241 C 5.172 -5.175 -3.148 C 4.869 -3.761 -3.510 O 5.024 -3.369 -4.650 K 0.013 0.678 -0.420 H 1.601 -0.692 -2.347 H 2.710 -2.298 -3.907 H 4.582 -1.574 0.619 H 6.403 -3.020 0.112 H 6.778 -3.349 -1.585 H 4.666 -4.928 -0.044 H 6.366 -5.369 0.012 H 5.838 -7.484 -0.761 H 5.681 -8.998 -2.686 H 5.223 -8.072 -4.954 H 4.905 -5.638 -5.220[\XYZ]

[V2000] ChemNLP 3D 31 35 0 0 0 0 0 0 0 0999 V2000 1.5252 -0.5454 1.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 -0.0547 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3386 1.1507 -0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0293 -1.0468 -0.7641 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5022 -1.2528 -2.0385 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1100 -2.1389 -2.9111 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2402 -2.8509 -2.5053 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7801 -2.6415 -1.2360 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1667 -1.7414 -0.3696 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9969 -3.4202 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 -4.8872 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4468 -5.6966 -1.8752 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6229 -7.0758 -1.7433 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5373 -7.9330 -2.8274 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2847 -7.4171 -4.0927 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1118 -6.0551 -4.2406 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1724 -5.1746 -3.1481 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8689 -3.7605 -3.5100 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0235 -3.3693 -4.6505 O 0 0 0 0 0 1 0 0 0 0 0 0 0.0126 0.6783 -0.4199 K 0 0 0 0 0 3 0 0 0 0 0 0 1.6010 -0.6921 -2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7102 -2.2976 -3.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5821 -1.5741 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -3.0198 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7776 -3.3487 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6656 -4.9282 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3663 -5.3686 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8378 -7.4843 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 -8.9982 -2.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2233 -8.0720 -4.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9046 -5.6382 -5.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 2 3 1 0 2 4 1 0 2 20 1 0 3 20 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 21 1 0 6 7 1 0 6 22 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 10 1 0 9 23 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 1 0 11 26 1 0 11 27 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 16 31 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 31 35 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.525191 -0.545425 1.008443 0 M V30 2 C 2.268362 -0.054705 0.135581 0 M V30 3 O 2.338571 1.150670 -0.180041 0 M V30 4 C 3.029324 -1.046769 -0.764141 0 VAL=3 M V30 5 C 2.502210 -1.252812 -2.038483 0 VAL=3 M V30 6 C 3.110036 -2.138937 -2.911137 0 VAL=3 M V30 7 C 4.240202 -2.850853 -2.505329 0 VAL=3 M V30 8 C 4.780058 -2.641463 -1.235973 0 VAL=3 M V30 9 C 4.166734 -1.741439 -0.369589 0 VAL=3 M V30 10 C 5.996925 -3.420225 -0.821262 0 M V30 11 C 5.604974 -4.887151 -0.609955 0 M V30 12 C 5.446755 -5.696573 -1.875174 0 VAL=3 M V30 13 C 5.622914 -7.075790 -1.743349 0 VAL=3 M V30 14 C 5.537300 -7.933023 -2.827444 0 VAL=3 M V30 15 C 5.284699 -7.417078 -4.092716 0 VAL=3 M V30 16 C 5.111801 -6.055072 -4.240598 0 VAL=3 M V30 17 C 5.172417 -5.174621 -3.148111 0 VAL=3 M V30 18 C 4.868856 -3.760514 -3.510042 0 VAL=3 M V30 19 O 5.023531 -3.369327 -4.650486 0 VAL=1 M V30 20 K 0.012553 0.678304 -0.419857 0 VAL=3 M V30 21 H 1.600951 -0.692073 -2.346596 0 M V30 22 H 2.710225 -2.297565 -3.906606 0 M V30 23 H 4.582115 -1.574141 0.618945 0 M V30 24 H 6.403046 -3.019792 0.111794 0 M V30 25 H 6.777639 -3.348657 -1.584849 0 M V30 26 H 4.665638 -4.928249 -0.043530 0 M V30 27 H 6.366321 -5.368646 0.011933 0 M V30 28 H 5.837825 -7.484327 -0.761294 0 M V30 29 H 5.681193 -8.998218 -2.685794 0 M V30 30 H 5.223336 -8.071970 -4.954346 0 M V30 31 H 4.904560 -5.638164 -5.220270 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 2 20 M V30 6 1 3 20 M V30 7 1 4 5 M V30 8 1 4 9 M V30 9 1 5 6 M V30 10 1 5 21 M V30 11 1 6 7 M V30 12 1 6 22 M V30 13 1 7 8 M V30 14 1 7 18 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 9 23 M V30 18 1 10 11 M V30 19 1 10 24 M V30 20 1 10 25 M V30 21 1 11 12 M V30 22 1 11 26 M V30 23 1 11 27 M V30 24 1 12 13 M V30 25 1 12 17 M V30 26 1 13 14 M V30 27 1 13 28 M V30 28 1 14 15 M V30 29 1 14 29 M V30 30 1 15 16 M V30 31 1 15 30 M V30 32 1 16 17 M V30 33 1 16 31 M V30 34 1 17 18 M V30 35 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

8cd35eb2f81d4166b7fac2e601bd2b6af3fe2f6a22aad5fae0414004a194b99c

[H]C1C([H])C([H])C2C(C1[H])C(O)C1C([H])C([H])C(C34O[K]3O4)C([H])C1C([H])([H])C2([H])[H]

[XYZ] 31 K1 H11 C16 O3 O 2.053 -0.358 1.132 C 2.253 0.002 -0.049 O 1.821 1.053 -0.573 C 3.017 -0.972 -0.953 C 2.653 -1.108 -2.292 C 3.315 -2.018 -3.099 C 4.342 -2.807 -2.578 C 4.736 -2.648 -1.249 C 4.060 -1.741 -0.442 C 5.871 -3.476 -0.714 C 5.410 -4.929 -0.558 C 5.336 -5.720 -1.842 C 5.434 -7.107 -1.706 C 5.406 -7.956 -2.800 C 5.294 -7.423 -4.078 C 5.207 -6.053 -4.230 C 5.211 -5.179 -3.130 C 5.028 -3.747 -3.513 O 5.333 -3.368 -4.628 K -0.137 0.324 0.502 H 1.853 -0.488 -2.702 H 3.039 -2.130 -4.142 H 4.346 -1.616 0.599 H 6.189 -3.095 0.261 H 6.730 -3.428 -1.390 H 4.423 -4.942 -0.078 H 6.096 -5.444 0.123 H 5.540 -7.530 -0.712 H 5.485 -9.027 -2.654 H 5.278 -8.071 -4.947 H 5.116 -5.625 -5.223[\XYZ]

[V2000] ChemNLP 3D 31 35 0 0 0 0 0 0 0 0999 V2000 2.0533 -0.3583 1.1323 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 0.0025 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 1.0533 -0.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0174 -0.9720 -0.9529 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6530 -1.1085 -2.2917 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3145 -2.0179 -3.0994 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3420 -2.8072 -2.5780 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7358 -2.6480 -1.2485 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0599 -1.7407 -0.4420 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8709 -3.4764 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4103 -4.9291 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 -5.7204 -1.8420 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4344 -7.1072 -1.7062 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4060 -7.9559 -2.7997 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2940 -7.4231 -4.0780 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2066 -6.0533 -4.2299 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2106 -5.1795 -3.1304 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0283 -3.7473 -3.5133 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3328 -3.3682 -4.6276 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.1372 0.3243 0.5021 K 0 0 0 0 0 3 0 0 0 0 0 0 1.8533 -0.4875 -2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0392 -2.1302 -4.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3464 -1.6159 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1888 -3.0950 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7297 -3.4283 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4229 -4.9423 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0955 -5.4443 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5404 -7.5300 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4845 -9.0271 -2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2779 -8.0707 -4.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 -5.6254 -5.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 2 3 1 0 2 4 1 0 2 20 1 0 3 20 1 0 4 5 1 0 4 9 1 0 5 6 1 0 5 21 1 0 6 7 1 0 6 22 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 10 1 0 9 23 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 1 0 11 26 1 0 11 27 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 16 31 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 31 35 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.053260 -0.358253 1.132270 0 M V30 2 C 2.253415 0.002488 -0.049339 0 M V30 3 O 1.821197 1.053346 -0.573489 0 M V30 4 C 3.017427 -0.971995 -0.952913 0 VAL=3 M V30 5 C 2.653023 -1.108451 -2.291682 0 VAL=3 M V30 6 C 3.314516 -2.017941 -3.099362 0 VAL=3 M V30 7 C 4.342035 -2.807187 -2.578046 0 VAL=3 M V30 8 C 4.735823 -2.648047 -1.248504 0 VAL=3 M V30 9 C 4.059947 -1.740651 -0.441969 0 VAL=3 M V30 10 C 5.870925 -3.476405 -0.713877 0 M V30 11 C 5.410271 -4.929070 -0.557743 0 M V30 12 C 5.336005 -5.720405 -1.842013 0 VAL=3 M V30 13 C 5.434353 -7.107160 -1.706196 0 VAL=3 M V30 14 C 5.405963 -7.955906 -2.799715 0 VAL=3 M V30 15 C 5.294049 -7.423133 -4.077996 0 VAL=3 M V30 16 C 5.206649 -6.053310 -4.229879 0 VAL=3 M V30 17 C 5.210568 -5.179470 -3.130396 0 VAL=3 M V30 18 C 5.028319 -3.747314 -3.513327 0 VAL=3 M V30 19 O 5.332833 -3.368213 -4.627586 0 VAL=1 M V30 20 K -0.137163 0.324275 0.502099 0 VAL=3 M V30 21 H 1.853324 -0.487512 -2.701531 0 M V30 22 H 3.039164 -2.130201 -4.142250 0 M V30 23 H 4.346412 -1.615934 0.598623 0 M V30 24 H 6.188783 -3.094986 0.260518 0 M V30 25 H 6.729737 -3.428297 -1.390401 0 M V30 26 H 4.422950 -4.942334 -0.078125 0 M V30 27 H 6.095507 -5.444289 0.123042 0 M V30 28 H 5.540373 -7.530048 -0.712198 0 M V30 29 H 5.484550 -9.027146 -2.654197 0 M V30 30 H 5.277873 -8.070694 -4.947069 0 M V30 31 H 5.115921 -5.625369 -5.222565 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 2 20 M V30 6 1 3 20 M V30 7 1 4 5 M V30 8 1 4 9 M V30 9 1 5 6 M V30 10 1 5 21 M V30 11 1 6 7 M V30 12 1 6 22 M V30 13 1 7 8 M V30 14 1 7 18 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 9 23 M V30 18 1 10 11 M V30 19 1 10 24 M V30 20 1 10 25 M V30 21 1 11 12 M V30 22 1 11 26 M V30 23 1 11 27 M V30 24 1 12 13 M V30 25 1 12 17 M V30 26 1 13 14 M V30 27 1 13 28 M V30 28 1 14 15 M V30 29 1 14 29 M V30 30 1 15 16 M V30 31 1 15 30 M V30 32 1 16 17 M V30 33 1 16 31 M V30 34 1 17 18 M V30 35 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

72d5dacb8b9e6bf9e0299eaaf8eca2e7ed22f1211ad8f61f7c51e3c39d7b05d5

[H]C1C([H])C([H])C2C(C1[H])C(O)C1C([H])C([H])C(C(O)O)C([H])C1C([H])([H])C2([H])[H].[Li]

[XYZ] 31 Li1 H11 C16 O3 O 2.472 0.604 1.092 C 2.161 -0.203 0.175 O 1.189 0.001 -0.595 C 2.984 -1.454 0.009 C 2.621 -2.428 -0.919 C 3.387 -3.574 -1.048 C 4.505 -3.771 -0.235 C 4.887 -2.786 0.677 C 4.121 -1.635 0.794 C 6.104 -3.001 1.532 C 5.807 -4.087 2.572 C 5.843 -5.503 2.050 C 6.115 -6.492 2.997 C 6.216 -7.829 2.652 C 6.062 -8.208 1.324 C 5.791 -7.242 0.375 C 5.662 -5.884 0.712 C 5.298 -5.019 -0.448 O 5.552 -5.375 -1.582 Li 1.075 1.475 0.432 H 1.743 -2.277 -1.540 H 3.119 -4.335 -1.772 H 4.406 -0.855 1.496 H 6.363 -2.076 2.053 H 6.961 -3.296 0.919 H 4.822 -3.898 3.016 H 6.540 -4.003 3.382 H 6.256 -6.201 4.033 H 6.423 -8.571 3.414 H 6.156 -9.248 1.035 H 5.655 -7.526 -0.663[\XYZ]

[V2000] ChemNLP 3D 31 32 0 0 0 0 0 0 0 0999 V2000 2.4717 0.6036 1.0918 O 0 0 0 0 0 1 0 0 0 0 0 0 2.1612 -0.2032 0.1754 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1886 0.0012 -0.5953 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9840 -1.4539 0.0095 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6207 -2.4277 -0.9192 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3865 -3.5736 -1.0478 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5050 -3.7709 -0.2351 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8871 -2.7856 0.6771 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1208 -1.6346 0.7942 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1038 -3.0014 1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8075 -4.0866 2.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8430 -5.5026 2.0496 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1148 -6.4922 2.9971 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2165 -7.8290 2.6518 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0619 -8.2079 1.3240 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7907 -7.2421 0.3753 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6623 -5.8844 0.7117 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2976 -5.0188 -0.4477 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5517 -5.3749 -1.5818 O 0 0 0 0 0 1 0 0 0 0 0 0 1.0748 1.4748 0.4319 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.7434 -2.2766 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1191 -4.3355 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4055 -0.8553 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3628 -2.0759 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9610 -3.2955 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8219 -3.8981 3.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5395 -4.0029 3.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2558 -6.2009 4.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4230 -8.5707 3.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1556 -9.2479 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6549 -7.5263 -0.6630 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 9 1 0 5 6 1 0 5 21 1 0 6 7 1 0 6 22 1 0 7 8 1 0 7 18 1 0 8 9 1 0 8 10 1 0 9 23 1 0 10 11 1 0 10 24 1 0 10 25 1 0 11 12 1 0 11 26 1 0 11 27 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 28 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 30 1 0 16 17 1 0 16 31 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 31 32 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.471674 0.603633 1.091764 0 VAL=1 M V30 2 C 2.161232 -0.203248 0.175403 0 VAL=3 M V30 3 O 1.188641 0.001242 -0.595315 0 VAL=1 M V30 4 C 2.984015 -1.453868 0.009492 0 VAL=3 M V30 5 C 2.620705 -2.427685 -0.919161 0 VAL=3 M V30 6 C 3.386542 -3.573604 -1.047762 0 VAL=3 M V30 7 C 4.505023 -3.770881 -0.235100 0 VAL=3 M V30 8 C 4.887139 -2.785646 0.677095 0 VAL=3 M V30 9 C 4.120815 -1.634557 0.794231 0 VAL=3 M V30 10 C 6.103812 -3.001421 1.532338 0 M V30 11 C 5.807471 -4.086592 2.572234 0 M V30 12 C 5.842952 -5.502607 2.049567 0 VAL=3 M V30 13 C 6.114777 -6.492177 2.997115 0 VAL=3 M V30 14 C 6.216454 -7.829015 2.651796 0 VAL=3 M V30 15 C 6.061925 -8.207885 1.324050 0 VAL=3 M V30 16 C 5.790702 -7.242098 0.375274 0 VAL=3 M V30 17 C 5.662283 -5.884379 0.711727 0 VAL=3 M V30 18 C 5.297557 -5.018790 -0.447655 0 VAL=3 M V30 19 O 5.551719 -5.374877 -1.581783 0 VAL=1 M V30 20 Li 1.074807 1.474830 0.431863 0 VAL=-1 M V30 21 H 1.743380 -2.276624 -1.539813 0 M V30 22 H 3.119077 -4.335487 -1.772421 0 M V30 23 H 4.405524 -0.855262 1.495569 0 M V30 24 H 6.362804 -2.075920 2.052851 0 M V30 25 H 6.961042 -3.295505 0.919059 0 M V30 26 H 4.821879 -3.898098 3.015770 0 M V30 27 H 6.539510 -4.002904 3.381552 0 M V30 28 H 6.255815 -6.200937 4.033048 0 M V30 29 H 6.422960 -8.570732 3.414372 0 M V30 30 H 6.155632 -9.247930 1.035007 0 M V30 31 H 5.654934 -7.526275 -0.662967 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 9 M V30 6 1 5 6 M V30 7 1 5 21 M V30 8 1 6 7 M V30 9 1 6 22 M V30 10 1 7 8 M V30 11 1 7 18 M V30 12 1 8 9 M V30 13 1 8 10 M V30 14 1 9 23 M V30 15 1 10 11 M V30 16 1 10 24 M V30 17 1 10 25 M V30 18 1 11 12 M V30 19 1 11 26 M V30 20 1 11 27 M V30 21 1 12 13 M V30 22 1 12 17 M V30 23 1 13 14 M V30 24 1 13 28 M V30 25 1 14 15 M V30 26 1 14 29 M V30 27 1 15 16 M V30 28 1 15 30 M V30 29 1 16 17 M V30 30 1 16 31 M V30 31 1 17 18 M V30 32 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

c5cfe6dc401b0933c70a36e2c50d5dc3152f17a8f7ce73066b7d1f41a32f58cd

[H]OC1C([H])C([H])C([H])C(C2NC(C([H])([H])[H])(C34O[K]3O4)C([H])([H])S2)C1O[H]

[XYZ] 28 K1 H10 C11 S1 N1 O4 C 0.842 -0.442 0.104 C 2.365 -0.321 0.043 C 2.840 0.270 -1.352 O 2.037 1.019 -1.936 O 4.026 0.060 -1.658 C 3.078 -1.647 0.375 S 4.198 -1.319 1.757 C 3.664 0.345 1.826 C 4.199 1.189 2.905 C 4.464 0.599 4.151 C 4.941 1.338 5.216 C 5.185 2.703 5.075 C 4.943 3.300 3.850 O 5.166 4.624 3.587 C 4.449 2.556 2.766 O 4.274 3.222 1.579 N 2.784 0.721 0.984 K 3.695 2.463 -0.910 H 0.491 -1.162 -0.636 H 0.387 0.529 -0.113 H 0.521 -0.763 1.095 H 3.659 -2.002 -0.480 H 2.366 -2.425 0.662 H 4.275 -0.463 4.271 H 5.133 0.856 6.166 H 5.563 3.287 5.904 H 5.399 5.143 4.371 H 4.555 4.143 1.756[\XYZ]

[V2000] ChemNLP 3D 28 31 0 0 0 0 0 0 0 0999 V2000 0.8418 -0.4420 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3653 -0.3213 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 0.2698 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 1.0193 -1.9362 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 0.0601 -1.6577 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 -1.6472 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1984 -1.3191 1.7567 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 0.3454 1.8262 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1987 1.1892 2.9050 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4640 0.5987 4.1507 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9410 1.3384 5.2156 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1847 2.7028 5.0746 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9432 3.2999 3.8504 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1660 4.6244 3.5871 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4488 2.5559 2.7662 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2742 3.2217 1.5789 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 0.7206 0.9841 N 0 0 0 0 0 2 0 0 0 0 0 0 3.6946 2.4625 -0.9105 K 0 0 0 0 0 3 0 0 0 0 0 0 0.4913 -1.1617 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 0.5289 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 -0.7632 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 -2.0022 -0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.4246 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 -0.4627 4.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1325 0.8563 6.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5633 3.2871 5.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3992 5.1432 4.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 4.1432 1.7556 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 3 18 1 0 4 18 1 0 5 18 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 31 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.841845 -0.442020 0.103784 0 M V30 2 C 2.365297 -0.321349 0.042646 0 M V30 3 C 2.839620 0.269784 -1.351963 0 M V30 4 O 2.037122 1.019290 -1.936238 0 M V30 5 O 4.026434 0.060088 -1.657688 0 M V30 6 C 3.077682 -1.647222 0.374905 0 M V30 7 S 4.198401 -1.319134 1.756716 0 M V30 8 C 3.664117 0.345356 1.826232 0 VAL=3 M V30 9 C 4.198732 1.189202 2.905045 0 VAL=3 M V30 10 C 4.463960 0.598704 4.150659 0 VAL=3 M V30 11 C 4.940979 1.338413 5.215576 0 VAL=3 M V30 12 C 5.184738 2.702836 5.074556 0 VAL=3 M V30 13 C 4.943241 3.299923 3.850402 0 VAL=3 M V30 14 O 5.165991 4.624383 3.587141 0 M V30 15 C 4.448759 2.555943 2.766164 0 VAL=3 M V30 16 O 4.274192 3.221742 1.578938 0 M V30 17 N 2.783967 0.720630 0.984136 0 VAL=2 M V30 18 K 3.694569 2.462517 -0.910466 0 VAL=3 M V30 19 H 0.491316 -1.161671 -0.636174 0 M V30 20 H 0.387168 0.528888 -0.112512 0 M V30 21 H 0.520981 -0.763184 1.095436 0 M V30 22 H 3.659038 -2.002183 -0.480221 0 M V30 23 H 2.366042 -2.424583 0.662231 0 M V30 24 H 4.275276 -0.462748 4.270761 0 M V30 25 H 5.132509 0.856297 6.166356 0 M V30 26 H 5.563311 3.287066 5.904445 0 M V30 27 H 5.399178 5.143199 4.370770 0 M V30 28 H 4.555437 4.143234 1.755565 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 3 18 M V30 11 1 4 18 M V30 12 1 5 18 M V30 13 1 6 7 M V30 14 1 6 22 M V30 15 1 6 23 M V30 16 1 7 8 M V30 17 1 8 9 M V30 18 1 8 17 M V30 19 1 9 10 M V30 20 1 9 15 M V30 21 1 10 11 M V30 22 1 10 24 M V30 23 1 11 12 M V30 24 1 11 25 M V30 25 1 12 13 M V30 26 1 12 26 M V30 27 1 13 14 M V30 28 1 13 15 M V30 29 1 14 27 M V30 30 1 15 16 M V30 31 1 16 28 M V30 END BOND M V30 END CTAB M END [\V3000]

eb79bf74f3ee5fca89ffce296babcb677bbacf5c1fbe65d5f8651a765bba9b97

[H]OC1C([H])C([H])C([H])C(C2NC(C([H])([H])[H])(C34O[K]3O4)C([H])([H])S2)C1O[H]

[XYZ] 28 K1 H10 C11 S1 N1 O4 C 0.884 -0.358 0.204 C 2.404 -0.293 0.041 C 2.800 0.273 -1.387 O 1.975 1.032 -1.923 O 3.959 0.035 -1.774 C 3.095 -1.633 0.354 S 4.097 -1.383 1.840 C 3.710 0.322 1.839 C 4.248 1.165 2.913 C 4.517 0.586 4.164 C 4.956 1.343 5.233 C 5.140 2.717 5.096 C 4.894 3.305 3.868 O 5.041 4.641 3.611 C 4.462 2.539 2.773 O 4.301 3.195 1.580 N 2.903 0.744 0.946 K 3.766 2.448 -1.019 H 0.456 -1.057 -0.515 H 0.454 0.632 0.027 H 0.621 -0.678 1.213 H 3.749 -1.937 -0.468 H 2.368 -2.427 0.535 H 4.355 -0.479 4.288 H 5.153 0.869 6.187 H 5.474 3.319 5.934 H 5.272 5.167 4.391 H 4.498 4.136 1.772[\XYZ]

[V2000] ChemNLP 3D 28 31 0 0 0 0 0 0 0 0999 V2000 0.8837 -0.3582 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 -0.2931 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 0.2729 -1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 1.0325 -1.9229 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 0.0348 -1.7736 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 -1.6333 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 -1.3833 1.8401 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7102 0.3225 1.8390 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2477 1.1652 2.9134 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5166 0.5863 4.1641 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9561 1.3434 5.2331 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1402 2.7175 5.0964 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8935 3.3047 3.8685 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0408 4.6413 3.6111 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 2.5391 2.7731 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3007 3.1948 1.5796 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9025 0.7441 0.9465 N 0 0 0 0 0 2 0 0 0 0 0 0 3.7655 2.4478 -1.0191 K 0 0 0 0 0 3 0 0 0 0 0 0 0.4564 -1.0575 -0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 0.6317 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 -0.6780 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7489 -1.9372 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3679 -2.4270 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 -0.4790 4.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1529 0.8689 6.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4741 3.3188 5.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2716 5.1672 4.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4978 4.1357 1.7724 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 3 18 1 0 4 18 1 0 5 18 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 31 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.883683 -0.358222 0.203501 0 M V30 2 C 2.404462 -0.293069 0.040603 0 M V30 3 C 2.800381 0.272876 -1.386840 0 M V30 4 O 1.974507 1.032489 -1.922925 0 M V30 5 O 3.958958 0.034836 -1.773649 0 M V30 6 C 3.094544 -1.633289 0.354147 0 M V30 7 S 4.097296 -1.383296 1.840062 0 M V30 8 C 3.710204 0.322488 1.838998 0 VAL=3 M V30 9 C 4.247653 1.165220 2.913426 0 VAL=3 M V30 10 C 4.516570 0.586271 4.164067 0 VAL=3 M V30 11 C 4.956122 1.343441 5.233056 0 VAL=3 M V30 12 C 5.140216 2.717489 5.096371 0 VAL=3 M V30 13 C 4.893542 3.304732 3.868496 0 VAL=3 M V30 14 O 5.040815 4.641310 3.611086 0 M V30 15 C 4.461920 2.539125 2.773128 0 VAL=3 M V30 16 O 4.300698 3.194775 1.579624 0 M V30 17 N 2.902549 0.744063 0.946472 0 VAL=2 M V30 18 K 3.765524 2.447847 -1.019082 0 VAL=3 M V30 19 H 0.456368 -1.057452 -0.515404 0 M V30 20 H 0.454496 0.631656 0.027261 0 M V30 21 H 0.621212 -0.678017 1.212702 0 M V30 22 H 3.748940 -1.937216 -0.468267 0 M V30 23 H 2.367891 -2.426956 0.535448 0 M V30 24 H 4.355405 -0.478980 4.288261 0 M V30 25 H 5.152858 0.868933 6.187034 0 M V30 26 H 5.474132 3.318775 5.933503 0 M V30 27 H 5.271554 5.167229 4.391395 0 M V30 28 H 4.497782 4.135687 1.772428 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 3 18 M V30 11 1 4 18 M V30 12 1 5 18 M V30 13 1 6 7 M V30 14 1 6 22 M V30 15 1 6 23 M V30 16 1 7 8 M V30 17 1 8 9 M V30 18 1 8 17 M V30 19 1 9 10 M V30 20 1 9 15 M V30 21 1 10 11 M V30 22 1 10 24 M V30 23 1 11 12 M V30 24 1 11 25 M V30 25 1 12 13 M V30 26 1 12 26 M V30 27 1 13 14 M V30 28 1 13 15 M V30 29 1 14 27 M V30 30 1 15 16 M V30 31 1 16 28 M V30 END BOND M V30 END CTAB M END [\V3000]

84f51a28c6fd0f2f3e872328fa2abcb582a38fa02eba84f0cd90d59dfe26876c

[H]OC1C([H])C([H])C([H])C(C2NC(C([H])([H])[H])(C34O[K]3O4)C([H])([H])S2)C1O[H]

[XYZ] 28 K1 H10 C11 S1 N1 O4 C 0.834 -0.618 -0.106 C 2.333 -0.335 -0.037 C 2.887 0.267 -1.396 O 2.072 0.876 -2.113 O 4.123 0.234 -1.536 C 3.156 -1.551 0.426 S 4.143 -1.018 1.847 C 3.482 0.589 1.737 C 3.971 1.674 2.592 C 3.630 3.007 2.295 C 4.117 4.059 3.047 C 4.962 3.817 4.132 C 5.304 2.514 4.446 O 6.125 2.171 5.480 C 4.819 1.440 3.679 O 5.180 0.179 4.001 N 2.577 0.799 0.856 K 3.438 2.574 -0.988 H 0.638 -1.447 -0.787 H 0.308 0.267 -0.476 H 0.444 -0.868 0.881 H 3.827 -1.891 -0.367 H 2.515 -2.384 0.724 H 2.953 3.205 1.451 H 3.834 5.078 2.804 H 5.348 4.639 4.723 H 6.403 2.935 6.007 H 5.899 0.178 4.661[\XYZ]

[V2000] ChemNLP 3D 28 31 0 0 0 0 0 0 0 0999 V2000 0.8336 -0.6178 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 -0.3348 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 0.2671 -1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 0.8764 -2.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1229 0.2337 -1.5362 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1558 -1.5512 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1427 -1.0179 1.8467 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 0.5892 1.7373 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9712 1.6744 2.5917 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6297 3.0072 2.2950 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1167 4.0591 3.0474 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9619 3.8170 4.1318 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3038 2.5137 4.4458 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1249 2.1715 5.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 1.4401 3.6789 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1798 0.1788 4.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5766 0.7988 0.8556 N 0 0 0 0 0 2 0 0 0 0 0 0 3.4377 2.5738 -0.9882 K 0 0 0 0 0 3 0 0 0 0 0 0 0.6384 -1.4466 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 0.2670 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 -0.8683 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8274 -1.8913 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 -2.3840 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9535 3.2054 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8335 5.0783 2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3484 4.6392 4.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4034 2.9348 6.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8989 0.1778 4.6612 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 3 18 1 0 4 18 1 0 5 18 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 31 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.833557 -0.617831 -0.106417 0 M V30 2 C 2.333022 -0.334841 -0.037159 0 M V30 3 C 2.886779 0.267130 -1.396273 0 M V30 4 O 2.072033 0.876429 -2.112552 0 M V30 5 O 4.122891 0.233740 -1.536209 0 M V30 6 C 3.155848 -1.551198 0.426484 0 M V30 7 S 4.142710 -1.017932 1.846658 0 M V30 8 C 3.481881 0.589244 1.737328 0 VAL=3 M V30 9 C 3.971193 1.674360 2.591739 0 VAL=3 M V30 10 C 3.629723 3.007220 2.295019 0 VAL=3 M V30 11 C 4.116733 4.059055 3.047389 0 VAL=3 M V30 12 C 4.961861 3.817031 4.131791 0 VAL=3 M V30 13 C 5.303792 2.513682 4.445768 0 VAL=3 M V30 14 O 6.124872 2.171495 5.479831 0 M V30 15 C 4.818675 1.440111 3.678924 0 VAL=3 M V30 16 O 5.179824 0.178774 4.000846 0 M V30 17 N 2.576574 0.798831 0.855595 0 VAL=2 M V30 18 K 3.437676 2.573784 -0.988219 0 VAL=3 M V30 19 H 0.638372 -1.446633 -0.787149 0 M V30 20 H 0.307530 0.266986 -0.476084 0 M V30 21 H 0.443906 -0.868331 0.881040 0 M V30 22 H 3.827386 -1.891266 -0.366636 0 M V30 23 H 2.515001 -2.384027 0.723926 0 M V30 24 H 2.953481 3.205388 1.451010 0 M V30 25 H 3.833535 5.078341 2.804042 0 M V30 26 H 5.348444 4.639203 4.723108 0 M V30 27 H 6.403402 2.934757 6.007438 0 M V30 28 H 5.898902 0.177751 4.661175 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 3 18 M V30 11 1 4 18 M V30 12 1 5 18 M V30 13 1 6 7 M V30 14 1 6 22 M V30 15 1 6 23 M V30 16 1 7 8 M V30 17 1 8 9 M V30 18 1 8 17 M V30 19 1 9 10 M V30 20 1 9 15 M V30 21 1 10 11 M V30 22 1 10 24 M V30 23 1 11 12 M V30 24 1 11 25 M V30 25 1 12 13 M V30 26 1 12 26 M V30 27 1 13 14 M V30 28 1 13 15 M V30 29 1 14 27 M V30 30 1 15 16 M V30 31 1 16 28 M V30 END BOND M V30 END CTAB M END [\V3000]

d1eae385e3f532ee5f77ccb5eae576c9a625c77acb1b278f7304c55773284d36

[H]OC1C([H])C([H])C([H])C(C2SC([H])([H])C3(C([H])([H])[H])C(O)O[K]N23)C1O[H]

[XYZ] 28 K1 H10 C11 S1 N1 O4 C 0.920 -0.280 -0.184 C 2.449 -0.223 -0.091 C 3.057 0.139 -1.549 O 2.334 0.889 -2.239 O 4.145 -0.358 -1.826 C 3.061 -1.515 0.484 S 4.076 -1.046 1.905 C 3.617 0.617 1.721 C 4.109 1.685 2.597 C 3.807 3.021 2.285 C 4.237 4.061 3.088 C 4.988 3.790 4.224 C 5.309 2.480 4.558 O 6.045 2.308 5.693 C 4.871 1.421 3.746 O 5.143 0.120 4.049 N 2.805 0.899 0.768 K 2.174 2.669 -0.870 H 0.610 -0.995 -0.946 H 0.544 0.723 -0.458 H 0.482 -0.570 0.772 H 3.692 -2.008 -0.261 H 2.290 -2.217 0.808 H 3.218 3.239 1.381 H 3.987 5.084 2.832 H 5.330 4.586 4.873 H 6.294 1.403 5.938 H 5.827 0.019 4.726[\XYZ]

[V2000] ChemNLP 3D 28 30 0 0 0 0 0 0 0 0999 V2000 0.9202 -0.2797 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 -0.2226 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 0.1391 -1.5494 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3343 0.8894 -2.2388 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1454 -0.3576 -1.8255 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0615 -1.5151 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 -1.0464 1.9054 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6173 0.6174 1.7213 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1088 1.6848 2.5974 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8070 3.0209 2.2851 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2371 4.0606 3.0881 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9885 3.7899 4.2242 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3086 2.4796 4.5580 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0447 2.3083 5.6928 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8713 1.4215 3.7456 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1433 0.1203 4.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8053 0.8995 0.7685 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1735 2.6693 -0.8701 K 0 0 0 0 0 2 0 0 0 0 0 0 0.6103 -0.9946 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5438 0.7225 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 -0.5695 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6922 -2.0076 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2904 -2.2173 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 3.2389 1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 5.0840 2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3303 4.5857 4.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2939 1.4026 5.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8265 0.0189 4.7260 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 4 18 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 17 18 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 28 30 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.920161 -0.279685 -0.184057 0 M V30 2 C 2.449484 -0.222608 -0.090882 0 M V30 3 C 3.056959 0.139089 -1.549411 0 VAL=3 M V30 4 O 2.334349 0.889386 -2.238778 0 M V30 5 O 4.145397 -0.357646 -1.825522 0 VAL=1 M V30 6 C 3.061493 -1.515094 0.483830 0 M V30 7 S 4.076482 -1.046419 1.905368 0 M V30 8 C 3.617267 0.617365 1.721261 0 VAL=3 M V30 9 C 4.108810 1.684814 2.597377 0 VAL=3 M V30 10 C 3.806974 3.020936 2.285133 0 VAL=3 M V30 11 C 4.237132 4.060646 3.088097 0 VAL=3 M V30 12 C 4.988478 3.789909 4.224179 0 VAL=3 M V30 13 C 5.308561 2.479586 4.557998 0 VAL=3 M V30 14 O 6.044652 2.308293 5.692803 0 M V30 15 C 4.871330 1.421453 3.745561 0 VAL=3 M V30 16 O 5.143298 0.120258 4.049252 0 M V30 17 N 2.805283 0.899482 0.768459 0 M V30 18 K 2.173535 2.669321 -0.870126 0 VAL=2 M V30 19 H 0.610312 -0.994551 -0.946140 0 M V30 20 H 0.543846 0.722517 -0.458027 0 M V30 21 H 0.482352 -0.569528 0.771597 0 M V30 22 H 3.692244 -2.007632 -0.261164 0 M V30 23 H 2.290448 -2.217290 0.807844 0 M V30 24 H 3.218103 3.238908 1.381212 0 M V30 25 H 3.987431 5.083996 2.831544 0 M V30 26 H 5.330315 4.585744 4.872675 0 M V30 27 H 6.293919 1.402589 5.937786 0 M V30 28 H 5.826547 0.018892 4.726013 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 4 18 M V30 11 1 6 7 M V30 12 1 6 22 M V30 13 1 6 23 M V30 14 1 7 8 M V30 15 1 8 9 M V30 16 1 8 17 M V30 17 1 9 10 M V30 18 1 9 15 M V30 19 1 10 11 M V30 20 1 10 24 M V30 21 1 11 12 M V30 22 1 11 25 M V30 23 1 12 13 M V30 24 1 12 26 M V30 25 1 13 14 M V30 26 1 13 15 M V30 27 1 14 27 M V30 28 1 15 16 M V30 29 1 16 28 M V30 30 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]