Datasets:

kjappelbaum

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chemnlp-orbnet-denali

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44cc7d2f3b473995759178b3c67d7e8dbbc6ad42a9df01c120fc1b086b863923

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

[XYZ] 43 K1 H20 C18 S1 N1 O2 C 2.639 0.965 -0.841 C 2.066 -0.237 -0.090 C 0.662 -0.577 -0.623 C 2.917 -1.490 -0.176 C 2.872 -2.410 0.875 C 3.516 -3.636 0.777 C 4.235 -3.970 -0.371 C 4.758 -5.358 -0.554 C 3.971 -6.263 -1.158 C 2.600 -5.952 -1.673 C 1.431 -6.639 -0.902 N 1.682 -6.826 0.515 C 0.245 -5.649 -1.112 O -0.175 -5.541 -2.285 O -0.094 -4.933 -0.146 C 6.097 -5.660 -0.054 C 6.734 -6.938 -0.169 C 7.967 -6.961 0.394 S 8.405 -5.444 1.077 C 6.906 -4.765 0.600 C 4.338 -3.028 -1.396 C 3.681 -1.806 -1.303 K 0.570 -3.273 -1.750 H 2.047 1.854 -0.615 H 2.615 0.810 -1.923 H 3.668 1.156 -0.535 H 1.960 0.036 0.968 H 0.718 -0.817 -1.698 H -0.018 0.265 -0.485 H 0.259 -1.451 -0.091 H 2.322 -2.168 1.782 H 3.444 -4.351 1.592 H 4.308 -7.281 -1.315 H 2.520 -6.262 -2.724 H 2.438 -4.857 -1.636 H 1.218 -7.610 -1.370 H 1.391 -5.993 1.026 H 2.665 -7.001 0.695 H 6.285 -7.796 -0.650 H 8.644 -7.798 0.450 H 6.690 -3.734 0.826 H 4.922 -3.257 -2.282 H 3.776 -1.094 -2.123[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 2.6388 0.9653 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0659 -0.2374 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 -0.5767 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -1.4902 -0.1760 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8716 -2.4103 0.8752 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5159 -3.6358 0.7771 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2348 -3.9696 -0.3711 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7580 -5.3577 -0.5543 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9711 -6.2632 -1.1584 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5999 -5.9519 -1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4312 -6.6392 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 -6.8264 0.5154 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2447 -5.6487 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1746 -5.5410 -2.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 -4.9327 -0.1455 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0972 -5.6602 -0.0539 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7336 -6.9383 -0.1685 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9665 -6.9607 0.3943 C 0 0 0 0 0 3 0 0 0 0 0 0 8.4045 -5.4441 1.0774 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9063 -4.7651 0.5998 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3379 -3.0279 -1.3964 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6806 -1.8058 -1.3034 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5698 -3.2731 -1.7498 K 0 0 0 0 0 3 0 0 0 0 0 0 2.0467 1.8537 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6152 0.8100 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6677 1.1560 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 0.0360 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 -0.8171 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 0.2645 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 -1.4508 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 -2.1677 1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 -4.3510 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3085 -7.2814 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 -6.2620 -2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4382 -4.8567 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 -7.6100 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 -5.9927 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 -7.0007 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2852 -7.7957 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6436 -7.7984 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6899 -3.7340 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9221 -3.2571 -2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7757 -1.0944 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 4 1 0 2 27 1 0 3 28 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 32 1 0 7 8 1 0 7 21 1 0 8 9 1 0 8 16 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 13 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 14 1 0 13 15 1 0 13 23 1 0 14 23 1 0 15 23 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 39 1 0 18 19 1 0 18 40 1 0 19 20 1 0 20 41 1 0 21 22 1 0 21 42 1 0 22 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.638775 0.965253 -0.841123 0 M V30 2 C 2.065877 -0.237353 -0.090473 0 M V30 3 C 0.661956 -0.576696 -0.623308 0 M V30 4 C 2.917244 -1.490175 -0.176028 0 VAL=3 M V30 5 C 2.871630 -2.410304 0.875167 0 VAL=3 M V30 6 C 3.515944 -3.635790 0.777118 0 VAL=3 M V30 7 C 4.234829 -3.969638 -0.371093 0 VAL=3 M V30 8 C 4.757984 -5.357719 -0.554299 0 VAL=3 M V30 9 C 3.971116 -6.263174 -1.158400 0 VAL=3 M V30 10 C 2.599921 -5.951943 -1.672946 0 M V30 11 C 1.431174 -6.639247 -0.901653 0 M V30 12 N 1.682228 -6.826404 0.515428 0 M V30 13 C 0.244750 -5.648745 -1.111988 0 M V30 14 O -0.174621 -5.541048 -2.285474 0 M V30 15 O -0.093533 -4.932733 -0.145519 0 M V30 16 C 6.097162 -5.660249 -0.053879 0 VAL=3 M V30 17 C 6.733559 -6.938291 -0.168502 0 VAL=3 M V30 18 C 7.966531 -6.960711 0.394259 0 VAL=3 M V30 19 S 8.404548 -5.444082 1.077366 0 M V30 20 C 6.906301 -4.765101 0.599751 0 VAL=3 M V30 21 C 4.337889 -3.027874 -1.396393 0 VAL=3 M V30 22 C 3.680573 -1.805772 -1.303414 0 VAL=3 M V30 23 K 0.569847 -3.273139 -1.749790 0 VAL=3 M V30 24 H 2.046719 1.853721 -0.615284 0 M V30 25 H 2.615156 0.809995 -1.922955 0 M V30 26 H 3.667650 1.155962 -0.535042 0 M V30 27 H 1.959965 0.035988 0.968209 0 M V30 28 H 0.717640 -0.817105 -1.698424 0 M V30 29 H -0.017733 0.264540 -0.484572 0 M V30 30 H 0.258731 -1.450840 -0.090626 0 M V30 31 H 2.321531 -2.167674 1.781641 0 M V30 32 H 3.443724 -4.351006 1.591683 0 M V30 33 H 4.308491 -7.281431 -1.314833 0 M V30 34 H 2.520410 -6.261954 -2.724165 0 M V30 35 H 2.438179 -4.856721 -1.636086 0 M V30 36 H 1.218100 -7.610040 -1.370278 0 M V30 37 H 1.390817 -5.992654 1.026490 0 M V30 38 H 2.664847 -7.000653 0.694521 0 M V30 39 H 6.285173 -7.795721 -0.650364 0 M V30 40 H 8.643609 -7.798410 0.449679 0 M V30 41 H 6.689871 -3.734021 0.826331 0 M V30 42 H 4.922066 -3.257118 -2.282218 0 M V30 43 H 3.775657 -1.094444 -2.122892 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 24 M V30 3 1 1 25 M V30 4 1 1 26 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 27 M V30 8 1 3 28 M V30 9 1 3 29 M V30 10 1 3 30 M V30 11 1 4 5 M V30 12 1 4 22 M V30 13 1 5 6 M V30 14 1 5 31 M V30 15 1 6 7 M V30 16 1 6 32 M V30 17 1 7 8 M V30 18 1 7 21 M V30 19 1 8 9 M V30 20 1 8 16 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 34 M V30 25 1 10 35 M V30 26 1 11 12 M V30 27 1 11 13 M V30 28 1 11 36 M V30 29 1 12 37 M V30 30 1 12 38 M V30 31 1 13 14 M V30 32 1 13 15 M V30 33 1 13 23 M V30 34 1 14 23 M V30 35 1 15 23 M V30 36 1 16 17 M V30 37 1 16 20 M V30 38 1 17 18 M V30 39 1 17 39 M V30 40 1 18 19 M V30 41 1 18 40 M V30 42 1 19 20 M V30 43 1 20 41 M V30 44 1 21 22 M V30 45 1 21 42 M V30 46 1 22 43 M V30 END BOND M V30 END CTAB M END [\V3000]

63a7b5a5994a953a0ee1bde81b5f60a21835897ad9ba7c15c1936ad5567802b0

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

[XYZ] 43 K1 H20 C18 S1 N1 O2 C 0.677 -0.563 -1.083 C 2.131 -0.153 -0.773 C 2.162 0.906 0.333 C 2.911 -1.416 -0.454 C 3.050 -1.907 0.847 C 3.609 -3.163 1.078 C 4.038 -3.962 0.014 C 4.439 -5.386 0.199 C 3.494 -6.326 0.366 C 2.022 -6.094 0.530 C 1.149 -6.533 -0.664 N -0.257 -6.256 -0.327 C 1.547 -5.783 -2.003 O 0.632 -5.121 -2.558 O 2.725 -5.894 -2.360 C 5.868 -5.704 0.116 C 6.890 -4.726 -0.105 C 8.133 -5.266 -0.137 S 8.116 -6.967 0.103 C 6.411 -6.958 0.249 C 3.989 -3.426 -1.275 C 3.426 -2.179 -1.508 K 0.861 -3.513 -0.954 H 0.067 0.316 -1.309 H 0.241 -1.094 -0.222 H 0.656 -1.237 -1.953 H 2.547 0.296 -1.687 H 1.687 0.546 1.246 H 1.631 1.797 0.003 H 3.194 1.185 0.556 H 2.731 -1.312 1.702 H 3.705 -3.522 2.102 H 3.787 -7.376 0.423 H 1.818 -5.016 0.726 H 1.696 -6.655 1.412 H 1.267 -7.612 -0.821 H -0.707 -5.985 -1.209 H -0.293 -5.426 0.277 H 6.687 -3.672 -0.233 H 9.068 -4.752 -0.287 H 5.894 -7.888 0.427 H 4.383 -4.000 -2.111 H 3.389 -1.793 -2.528[\XYZ]

[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 0.6768 -0.5635 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 -0.1529 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 0.9059 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 -1.4163 -0.4543 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0502 -1.9075 0.8473 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6090 -3.1635 1.0779 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0377 -3.9616 0.0144 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4387 -5.3858 0.1988 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4940 -6.3260 0.3663 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0222 -6.0940 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 -6.5327 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2567 -6.2563 -0.3274 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 -5.7828 -2.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6316 -5.1215 -2.5581 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7252 -5.8938 -2.3598 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8679 -5.7037 0.1159 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8896 -4.7257 -0.1053 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1333 -5.2658 -0.1371 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1157 -6.9668 0.1032 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4106 -6.9582 0.2493 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9889 -3.4264 -1.2753 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4260 -2.1792 -1.5079 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8606 -3.5130 -0.9536 K 0 0 0 0 0 2 0 0 0 0 0 0 0.0665 0.3160 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 -1.0939 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 -1.2369 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5468 0.2956 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 0.5464 1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 1.7973 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1943 1.1853 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 -1.3124 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7051 -3.5218 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 -7.3756 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 -5.0161 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -6.6549 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2669 -7.6123 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7072 -5.9845 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 -5.4260 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6873 -3.6722 -0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0677 -4.7517 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8937 -7.8885 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3831 -4.0002 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 -1.7935 -2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 4 1 0 2 27 1 0 3 28 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 32 1 0 7 8 1 0 7 21 1 0 8 9 1 0 8 16 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 13 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 14 1 0 13 15 1 0 13 23 1 0 14 23 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 39 1 0 18 19 1 0 18 40 1 0 19 20 1 0 20 41 1 0 21 22 1 0 21 42 1 0 22 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.676779 -0.563460 -1.082859 0 M V30 2 C 2.130752 -0.152863 -0.773442 0 M V30 3 C 2.162187 0.905867 0.332805 0 M V30 4 C 2.911173 -1.416256 -0.454280 0 VAL=3 M V30 5 C 3.050200 -1.907491 0.847320 0 VAL=3 M V30 6 C 3.609038 -3.163460 1.077914 0 VAL=3 M V30 7 C 4.037697 -3.961621 0.014368 0 VAL=3 M V30 8 C 4.438694 -5.385797 0.198818 0 VAL=3 M V30 9 C 3.493995 -6.325984 0.366336 0 VAL=3 M V30 10 C 2.022162 -6.094006 0.530313 0 M V30 11 C 1.149176 -6.532651 -0.663566 0 M V30 12 N -0.256671 -6.256315 -0.327377 0 M V30 13 C 1.547222 -5.782807 -2.003068 0 M V30 14 O 0.631573 -5.121487 -2.558061 0 M V30 15 O 2.725170 -5.893773 -2.359814 0 VAL=1 M V30 16 C 5.867920 -5.703687 0.115930 0 VAL=3 M V30 17 C 6.889571 -4.725669 -0.105258 0 VAL=3 M V30 18 C 8.133312 -5.265802 -0.137057 0 VAL=3 M V30 19 S 8.115670 -6.966811 0.103249 0 M V30 20 C 6.410593 -6.958214 0.249313 0 VAL=3 M V30 21 C 3.988906 -3.426442 -1.275292 0 VAL=3 M V30 22 C 3.426017 -2.179174 -1.507889 0 VAL=3 M V30 23 K 0.860552 -3.513035 -0.953599 0 VAL=2 M V30 24 H 0.066539 0.316040 -1.308564 0 M V30 25 H 0.240546 -1.093872 -0.222209 0 M V30 26 H 0.655814 -1.236867 -1.952974 0 M V30 27 H 2.546804 0.295619 -1.686825 0 M V30 28 H 1.686519 0.546404 1.245883 0 M V30 29 H 1.630731 1.797275 0.003353 0 M V30 30 H 3.194341 1.185346 0.555945 0 M V30 31 H 2.730775 -1.312436 1.702292 0 M V30 32 H 3.705098 -3.521813 2.102193 0 M V30 33 H 3.786544 -7.375586 0.422558 0 M V30 34 H 1.818030 -5.016070 0.725832 0 M V30 35 H 1.695978 -6.654876 1.411517 0 M V30 36 H 1.266854 -7.612253 -0.820836 0 M V30 37 H -0.707230 -5.984533 -1.208940 0 M V30 38 H -0.292738 -5.425975 0.276675 0 M V30 39 H 6.687316 -3.672153 -0.233225 0 M V30 40 H 9.067733 -4.751665 -0.287003 0 M V30 41 H 5.893732 -7.888454 0.427229 0 M V30 42 H 4.383089 -4.000196 -2.111237 0 M V30 43 H 3.388763 -1.793493 -2.528207 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 24 M V30 3 1 1 25 M V30 4 1 1 26 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 27 M V30 8 1 3 28 M V30 9 1 3 29 M V30 10 1 3 30 M V30 11 1 4 5 M V30 12 1 4 22 M V30 13 1 5 6 M V30 14 1 5 31 M V30 15 1 6 7 M V30 16 1 6 32 M V30 17 1 7 8 M V30 18 1 7 21 M V30 19 1 8 9 M V30 20 1 8 16 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 34 M V30 25 1 10 35 M V30 26 1 11 12 M V30 27 1 11 13 M V30 28 1 11 36 M V30 29 1 12 37 M V30 30 1 12 38 M V30 31 1 13 14 M V30 32 1 13 15 M V30 33 1 13 23 M V30 34 1 14 23 M V30 35 1 16 17 M V30 36 1 16 20 M V30 37 1 17 18 M V30 38 1 17 39 M V30 39 1 18 19 M V30 40 1 18 40 M V30 41 1 19 20 M V30 42 1 20 41 M V30 43 1 21 22 M V30 44 1 21 42 M V30 45 1 22 43 M V30 END BOND M V30 END CTAB M END [\V3000]

5b248d04f341dd3010affad46d0fe37ae3c95e6ce9a625c21156a589b4998963

[H]C1SC([H])C(C(C2C([H])C([H])C(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])C2[H])C([H])C([H])([H])C([H])(C(O)O[K])N([H])[H])C1[H]

[XYZ] 43 K1 H20 C18 S1 N1 O2 C 0.718 -0.336 -1.009 C 2.173 0.035 -0.674 C 2.227 0.844 0.624 C 2.981 -1.249 -0.639 C 3.081 -2.032 0.515 C 3.652 -3.296 0.466 C 4.130 -3.813 -0.742 C 4.504 -5.255 -0.846 C 3.664 -6.099 -1.468 C 2.362 -5.727 -2.111 C 1.109 -6.261 -1.346 N 0.938 -7.689 -1.505 C 1.257 -5.932 0.201 O 2.042 -6.634 0.836 O 0.571 -4.959 0.597 C 5.763 -5.681 -0.235 C 6.720 -4.774 0.316 C 7.819 -5.405 0.804 S 7.735 -7.111 0.614 C 6.197 -6.977 -0.132 C 4.123 -2.992 -1.872 C 3.551 -1.726 -1.821 K 0.703 -3.322 -0.937 H 0.116 0.557 -1.168 H 0.279 -0.922 -0.182 H 0.688 -0.954 -1.920 H 2.553 0.666 -1.493 H 1.713 0.324 1.433 H 1.743 1.811 0.482 H 3.263 1.019 0.921 H 2.706 -1.662 1.469 H 3.709 -3.898 1.372 H 3.896 -7.160 -1.513 H 2.347 -6.132 -3.132 H 2.260 -4.629 -2.184 H 0.220 -5.724 -1.759 H 1.542 -8.161 -0.840 H 1.148 -7.997 -2.448 H 6.579 -3.703 0.341 H 8.684 -4.957 1.268 H 5.691 -7.874 -0.448 H 4.551 -3.352 -2.804 H 3.540 -1.109 -2.719[\XYZ]

[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 0.7185 -0.3364 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1731 0.0350 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2273 0.8436 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 -1.2487 -0.6391 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0809 -2.0317 0.5150 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6519 -3.2959 0.4663 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1305 -3.8128 -0.7424 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5044 -5.2549 -0.8458 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6644 -6.0991 -1.4676 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3616 -5.7269 -2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1091 -6.2611 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9379 -7.6892 -1.5051 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 -5.9324 0.2009 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0421 -6.6342 0.8358 O 0 0 0 0 0 1 0 0 0 0 0 0 0.5708 -4.9585 0.5967 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7628 -5.6810 -0.2347 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7203 -4.7741 0.3162 C 0 0 0 0 0 3 0 0 0 0 0 0 7.8187 -5.4049 0.8036 C 0 0 0 0 0 3 0 0 0 0 0 0 7.7348 -7.1109 0.6136 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1975 -6.9774 -0.1316 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1232 -2.9921 -1.8724 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5510 -1.7256 -1.8211 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7028 -3.3218 -0.9372 K 0 0 0 0 0 1 0 0 0 0 0 0 0.1160 0.5568 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 -0.9217 -0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6880 -0.9539 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5531 0.6660 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 0.3244 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 1.8107 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 1.0187 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 -1.6623 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7093 -3.8979 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8963 -7.1602 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3469 -6.1325 -3.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2596 -4.6288 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2199 -5.7240 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 -8.1611 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 -7.9974 -2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -3.7035 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6842 -4.9571 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6911 -7.8738 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5514 -3.3519 -2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5396 -1.1094 -2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 4 1 0 2 27 1 0 3 28 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 22 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 32 1 0 7 8 1 0 7 21 1 0 8 9 1 0 8 16 1 0 9 10 1 0 9 33 1 0 10 11 1 0 10 34 1 0 10 35 1 0 11 12 1 0 11 13 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 14 1 0 13 15 1 0 15 23 1 0 16 17 1 0 16 20 1 0 17 18 1 0 17 39 1 0 18 19 1 0 18 40 1 0 19 20 1 0 20 41 1 0 21 22 1 0 21 42 1 0 22 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.718477 -0.336380 -1.009052 0 M V30 2 C 2.173110 0.035022 -0.673893 0 M V30 3 C 2.227327 0.843586 0.624396 0 M V30 4 C 2.981245 -1.248694 -0.639145 0 VAL=3 M V30 5 C 3.080874 -2.031668 0.515033 0 VAL=3 M V30 6 C 3.651915 -3.295879 0.466266 0 VAL=3 M V30 7 C 4.130460 -3.812758 -0.742435 0 VAL=3 M V30 8 C 4.504428 -5.254902 -0.845823 0 VAL=3 M V30 9 C 3.664387 -6.099141 -1.467626 0 VAL=3 M V30 10 C 2.361595 -5.726885 -2.111304 0 M V30 11 C 1.109068 -6.261087 -1.346286 0 M V30 12 N 0.937936 -7.689155 -1.505125 0 M V30 13 C 1.257100 -5.932369 0.200866 0 VAL=3 M V30 14 O 2.042067 -6.634193 0.835833 0 VAL=1 M V30 15 O 0.570765 -4.958512 0.596678 0 M V30 16 C 5.762760 -5.680976 -0.234657 0 VAL=3 M V30 17 C 6.720254 -4.774142 0.316237 0 VAL=3 M V30 18 C 7.818708 -5.404916 0.803563 0 VAL=3 M V30 19 S 7.734770 -7.110884 0.613562 0 M V30 20 C 6.197471 -6.977439 -0.131606 0 VAL=3 M V30 21 C 4.123246 -2.992146 -1.872387 0 VAL=3 M V30 22 C 3.550952 -1.725615 -1.821096 0 VAL=3 M V30 23 K 0.702772 -3.321804 -0.937196 0 VAL=1 M V30 24 H 0.115995 0.556794 -1.168032 0 M V30 25 H 0.278962 -0.921703 -0.181730 0 M V30 26 H 0.688016 -0.953892 -1.920007 0 M V30 27 H 2.553082 0.666007 -1.492651 0 M V30 28 H 1.712899 0.324428 1.433264 0 M V30 29 H 1.742957 1.810683 0.482157 0 M V30 30 H 3.262890 1.018685 0.921312 0 M V30 31 H 2.705881 -1.662331 1.468907 0 M V30 32 H 3.709344 -3.897899 1.371925 0 M V30 33 H 3.896298 -7.160224 -1.513406 0 M V30 34 H 2.346893 -6.132488 -3.132092 0 M V30 35 H 2.259593 -4.628764 -2.183577 0 M V30 36 H 0.219947 -5.723972 -1.758940 0 M V30 37 H 1.542024 -8.161062 -0.839557 0 M V30 38 H 1.148097 -7.997383 -2.447548 0 M V30 39 H 6.579171 -3.703457 0.340925 0 M V30 40 H 8.684246 -4.957119 1.267814 0 M V30 41 H 5.691100 -7.873770 -0.448089 0 M V30 42 H 4.551371 -3.351913 -2.804478 0 M V30 43 H 3.539551 -1.109432 -2.719325 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 24 M V30 3 1 1 25 M V30 4 1 1 26 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 27 M V30 8 1 3 28 M V30 9 1 3 29 M V30 10 1 3 30 M V30 11 1 4 5 M V30 12 1 4 22 M V30 13 1 5 6 M V30 14 1 5 31 M V30 15 1 6 7 M V30 16 1 6 32 M V30 17 1 7 8 M V30 18 1 7 21 M V30 19 1 8 9 M V30 20 1 8 16 M V30 21 1 9 10 M V30 22 1 9 33 M V30 23 1 10 11 M V30 24 1 10 34 M V30 25 1 10 35 M V30 26 1 11 12 M V30 27 1 11 13 M V30 28 1 11 36 M V30 29 1 12 37 M V30 30 1 12 38 M V30 31 1 13 14 M V30 32 1 13 15 M V30 33 1 15 23 M V30 34 1 16 17 M V30 35 1 16 20 M V30 36 1 17 18 M V30 37 1 17 39 M V30 38 1 18 19 M V30 39 1 18 40 M V30 40 1 19 20 M V30 41 1 20 41 M V30 42 1 21 22 M V30 43 1 21 42 M V30 44 1 22 43 M V30 END BOND M V30 END CTAB M END [\V3000]

13cc0c654f1421a6dadbd84d0071d474f39a838dd6cd10e34ec98bfaa30a7911

[H]C1SC(C2C([H])C(Cl)C([H])C([H])C2OC([H])([H])C2C([H])C([H])C([H])C([H])C2[H])NC1C([H])([H])C(O)O[Li]

[XYZ] 38 Li1 H13 C18 S1 N1 Cl1 O3 O 2.511 -1.126 1.842 C 3.230 -1.171 0.856 O 3.130 -0.513 -0.220 C 4.477 -2.136 0.905 C 5.687 -1.320 1.216 C 6.667 -1.595 2.116 S 7.838 -0.342 2.156 C 6.937 0.510 0.952 C 7.375 1.802 0.442 C 8.691 2.215 0.689 C 9.166 3.428 0.220 Cl 10.795 3.894 0.531 C 8.332 4.271 -0.503 C 7.026 3.887 -0.756 C 6.537 2.668 -0.294 O 5.235 2.294 -0.495 C 4.508 2.806 -1.617 C 5.144 2.335 -2.903 C 5.392 0.972 -3.034 C 5.999 0.471 -4.173 C 6.357 1.339 -5.198 C 6.098 2.698 -5.081 C 5.497 3.201 -3.933 N 5.863 -0.124 0.564 Li 4.370 0.619 -0.486 H 4.582 -2.615 -0.073 H 4.325 -2.902 1.665 H 6.763 -2.461 2.747 H 9.354 1.563 1.246 H 8.698 5.222 -0.867 H 6.383 4.558 -1.307 H 4.406 3.899 -1.562 H 3.507 2.355 -1.516 H 5.098 0.301 -2.215 H 6.189 -0.593 -4.262 H 6.841 0.953 -6.089 H 6.372 3.375 -5.884 H 5.296 4.265 -3.846[\XYZ]

[V2000] ChemNLP 3D 38 40 0 0 0 0 0 0 0 0999 V2000 2.5114 -1.1257 1.8419 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2303 -1.1706 0.8561 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1299 -0.5129 -0.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4772 -2.1360 0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6874 -1.3196 1.2158 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6670 -1.5952 2.1162 C 0 0 0 0 0 3 0 0 0 0 0 0 7.8377 -0.3424 2.1559 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9366 0.5104 0.9522 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3753 1.8019 0.4418 C 0 0 0 0 0 3 0 0 0 0 0 0 8.6910 2.2148 0.6887 C 0 0 0 0 0 3 0 0 0 0 0 0 9.1658 3.4278 0.2205 C 0 0 0 0 0 3 0 0 0 0 0 0 10.7948 3.8940 0.5314 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3323 4.2707 -0.5030 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0260 3.8868 -0.7556 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5366 2.6679 -0.2937 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2352 2.2939 -0.4949 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5076 2.8064 -1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 2.3354 -2.9031 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3922 0.9717 -3.0345 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9991 0.4707 -4.1732 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3574 1.3393 -5.1979 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0984 2.6985 -5.0813 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4966 3.2012 -3.9334 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8628 -0.1241 0.5645 N 0 0 0 0 0 2 0 0 0 0 0 0 4.3697 0.6187 -0.4855 Li 0 0 0 0 0 1 0 0 0 0 0 0 4.5823 -2.6148 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 -2.9021 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7627 -2.4609 2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3537 1.5629 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6977 5.2219 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3826 4.5581 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4063 3.8990 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 2.3551 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0984 0.3011 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1894 -0.5929 -4.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8410 0.9530 -6.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3720 3.3752 -5.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2963 4.2650 -3.8464 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 25 1 0 4 5 1 0 4 26 1 0 4 27 1 0 5 6 1 0 5 24 1 0 6 7 1 0 6 28 1 0 7 8 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 30 1 0 14 15 1 0 14 31 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 32 1 0 17 33 1 0 18 19 1 0 18 23 1 0 19 20 1 0 19 34 1 0 20 21 1 0 20 35 1 0 21 22 1 0 21 36 1 0 22 23 1 0 22 37 1 0 23 38 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 38 40 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.511424 -1.125716 1.841864 0 VAL=1 M V30 2 C 3.230349 -1.170590 0.856150 0 VAL=3 M V30 3 O 3.129890 -0.512901 -0.220027 0 M V30 4 C 4.477164 -2.135955 0.904905 0 M V30 5 C 5.687414 -1.319557 1.215774 0 VAL=3 M V30 6 C 6.667033 -1.595152 2.116174 0 VAL=3 M V30 7 S 7.837677 -0.342423 2.155906 0 M V30 8 C 6.936602 0.510391 0.952249 0 VAL=3 M V30 9 C 7.375280 1.801900 0.441757 0 VAL=3 M V30 10 C 8.690965 2.214804 0.688693 0 VAL=3 M V30 11 C 9.165807 3.427811 0.220478 0 VAL=3 M V30 12 Cl 10.794781 3.894004 0.531384 0 M V30 13 C 8.332259 4.270684 -0.502996 0 VAL=3 M V30 14 C 7.026003 3.886802 -0.755643 0 VAL=3 M V30 15 C 6.536551 2.667898 -0.293702 0 VAL=3 M V30 16 O 5.235152 2.293865 -0.494920 0 M V30 17 C 4.507575 2.806445 -1.616674 0 M V30 18 C 5.144442 2.335403 -2.903074 0 VAL=3 M V30 19 C 5.392173 0.971689 -3.034460 0 VAL=3 M V30 20 C 5.999075 0.470678 -4.173231 0 VAL=3 M V30 21 C 6.357383 1.339287 -5.197945 0 VAL=3 M V30 22 C 6.098371 2.698459 -5.081336 0 VAL=3 M V30 23 C 5.496583 3.201212 -3.933392 0 VAL=3 M V30 24 N 5.862836 -0.124114 0.564480 0 VAL=2 M V30 25 Li 4.369683 0.618714 -0.485531 0 VAL=1 M V30 26 H 4.582255 -2.614812 -0.073262 0 M V30 27 H 4.325135 -2.902083 1.665445 0 M V30 28 H 6.762693 -2.460946 2.746514 0 M V30 29 H 9.353657 1.562862 1.246294 0 M V30 30 H 8.697728 5.221870 -0.866672 0 M V30 31 H 6.382568 4.558143 -1.307227 0 M V30 32 H 4.406263 3.898968 -1.562394 0 M V30 33 H 3.506572 2.355137 -1.516175 0 M V30 34 H 5.098377 0.301121 -2.214585 0 M V30 35 H 6.189365 -0.592900 -4.261755 0 M V30 36 H 6.841050 0.953029 -6.088650 0 M V30 37 H 6.372003 3.375214 -5.883563 0 M V30 38 H 5.296262 4.264962 -3.846353 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 25 M V30 5 1 4 5 M V30 6 1 4 26 M V30 7 1 4 27 M V30 8 1 5 6 M V30 9 1 5 24 M V30 10 1 6 7 M V30 11 1 6 28 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 24 M V30 15 1 9 10 M V30 16 1 9 15 M V30 17 1 10 11 M V30 18 1 10 29 M V30 19 1 11 12 M V30 20 1 11 13 M V30 21 1 13 14 M V30 22 1 13 30 M V30 23 1 14 15 M V30 24 1 14 31 M V30 25 1 15 16 M V30 26 1 16 17 M V30 27 1 17 18 M V30 28 1 17 32 M V30 29 1 17 33 M V30 30 1 18 19 M V30 31 1 18 23 M V30 32 1 19 20 M V30 33 1 19 34 M V30 34 1 20 21 M V30 35 1 20 35 M V30 36 1 21 22 M V30 37 1 21 36 M V30 38 1 22 23 M V30 39 1 22 37 M V30 40 1 23 38 M V30 END BOND M V30 END CTAB M END [\V3000]

6fc61e00da675013f435d616b0d4d613161a966422ffa52c8c3096b47c8b6690

[H]C1SC(C2C([H])C(Cl)C([H])C([H])C2OC([H])([H])C2C([H])C([H])C([H])C([H])C2[H])NC1C([H])([H])C(O)O.[Li]

[XYZ] 38 Li1 H13 C18 S1 N1 Cl1 O3 O 3.199 0.657 1.757 C 3.299 -0.457 1.205 O 2.843 -0.713 0.072 C 4.285 -1.475 1.812 C 5.525 -1.252 0.999 C 6.388 -2.185 0.524 S 7.655 -1.446 -0.372 C 6.945 0.094 -0.058 C 7.631 1.350 -0.371 C 7.787 2.255 0.684 C 8.568 3.389 0.537 Cl 8.775 4.462 1.873 C 9.208 3.649 -0.669 C 9.012 2.795 -1.740 C 8.223 1.652 -1.608 O 8.064 0.879 -2.727 C 6.749 0.523 -3.157 C 5.749 1.628 -2.893 C 5.937 2.906 -3.412 C 5.037 3.922 -3.118 C 3.941 3.682 -2.300 C 3.746 2.406 -1.789 C 4.637 1.388 -2.092 N 5.844 0.038 0.639 Li 3.816 0.939 0.002 H 3.935 -2.501 1.716 H 4.467 -1.241 2.869 H 6.350 -3.254 0.657 H 7.313 2.042 1.635 H 9.838 4.524 -0.772 H 9.479 2.997 -2.698 H 6.428 -0.407 -2.663 H 6.840 0.333 -4.236 H 6.797 3.110 -4.043 H 5.195 4.917 -3.526 H 3.244 4.479 -2.068 H 2.881 2.173 -1.153 H 4.449 0.389 -1.694[\XYZ]

[V2000] ChemNLP 3D 38 39 0 0 0 0 0 0 0 0999 V2000 3.1992 0.6565 1.7574 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2987 -0.4568 1.2054 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8433 -0.7134 0.0721 O 0 0 0 0 0 1 0 0 0 0 0 0 4.2853 -1.4746 1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 -1.2525 0.9992 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3877 -2.1847 0.5236 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6546 -1.4456 -0.3716 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9449 0.0940 -0.0579 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6309 1.3498 -0.3711 C 0 0 0 0 0 3 0 0 0 0 0 0 7.7866 2.2554 0.6842 C 0 0 0 0 0 3 0 0 0 0 0 0 8.5679 3.3893 0.5373 C 0 0 0 0 0 3 0 0 0 0 0 0 8.7750 4.4617 1.8729 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2085 3.6486 -0.6689 C 0 0 0 0 0 3 0 0 0 0 0 0 9.0123 2.7946 -1.7405 C 0 0 0 0 0 3 0 0 0 0 0 0 8.2230 1.6519 -1.6079 C 0 0 0 0 0 3 0 0 0 0 0 0 8.0642 0.8791 -2.7271 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7490 0.5226 -3.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7486 1.6275 -2.8934 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9375 2.9057 -3.4125 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0367 3.9218 -3.1179 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9411 3.6821 -2.2996 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7458 2.4062 -1.7895 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6366 1.3881 -2.0922 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8445 0.0376 0.6389 N 0 0 0 0 0 2 0 0 0 0 0 0 3.8156 0.9387 0.0017 Li 0 0 0 0 0 15 0 0 0 0 0 0 3.9354 -2.5015 1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -1.2413 2.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3501 -3.2543 0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3126 2.0424 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8382 4.5237 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4792 2.9966 -2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4281 -0.4074 -2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8404 0.3329 -4.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7972 3.1105 -4.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 4.9166 -3.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2436 4.4792 -2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8808 2.1725 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4488 0.3890 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 26 1 0 4 27 1 0 5 6 1 0 5 24 1 0 6 7 1 0 6 28 1 0 7 8 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 30 1 0 14 15 1 0 14 31 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 32 1 0 17 33 1 0 18 19 1 0 18 23 1 0 19 20 1 0 19 34 1 0 20 21 1 0 20 35 1 0 21 22 1 0 21 36 1 0 22 23 1 0 22 37 1 0 23 38 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 38 39 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.199196 0.656525 1.757411 0 VAL=1 M V30 2 C 3.298704 -0.456847 1.205432 0 VAL=3 M V30 3 O 2.843325 -0.713411 0.072140 0 VAL=1 M V30 4 C 4.285282 -1.474626 1.811773 0 M V30 5 C 5.524964 -1.252489 0.999163 0 VAL=3 M V30 6 C 6.387739 -2.184741 0.523583 0 VAL=3 M V30 7 S 7.654638 -1.445571 -0.371588 0 M V30 8 C 6.944854 0.093996 -0.057913 0 VAL=3 M V30 9 C 7.630910 1.349759 -0.371125 0 VAL=3 M V30 10 C 7.786624 2.255400 0.684206 0 VAL=3 M V30 11 C 8.567939 3.389311 0.537259 0 VAL=3 M V30 12 Cl 8.775032 4.461737 1.872919 0 M V30 13 C 9.208496 3.648648 -0.668891 0 VAL=3 M V30 14 C 9.012263 2.794634 -1.740485 0 VAL=3 M V30 15 C 8.223011 1.651885 -1.607943 0 VAL=3 M V30 16 O 8.064196 0.879107 -2.727114 0 M V30 17 C 6.748967 0.522638 -3.157476 0 M V30 18 C 5.748639 1.627517 -2.893379 0 VAL=3 M V30 19 C 5.937462 2.905650 -3.412485 0 VAL=3 M V30 20 C 5.036699 3.921806 -3.117866 0 VAL=3 M V30 21 C 3.941058 3.682120 -2.299623 0 VAL=3 M V30 22 C 3.745815 2.406173 -1.789491 0 VAL=3 M V30 23 C 4.636641 1.388128 -2.092216 0 VAL=3 M V30 24 N 5.844457 0.037579 0.638909 0 VAL=2 M V30 25 Li 3.815561 0.938706 0.001683 0 VAL=-1 M V30 26 H 3.935417 -2.501459 1.715541 0 M V30 27 H 4.466667 -1.241310 2.868697 0 M V30 28 H 6.350149 -3.254314 0.656502 0 M V30 29 H 7.312593 2.042429 1.635329 0 M V30 30 H 9.838208 4.523705 -0.771599 0 M V30 31 H 9.479208 2.996637 -2.698277 0 M V30 32 H 6.428147 -0.407383 -2.663236 0 M V30 33 H 6.840368 0.332934 -4.235762 0 M V30 34 H 6.797212 3.110460 -4.042866 0 M V30 35 H 5.195126 4.916583 -3.526171 0 M V30 36 H 3.243588 4.479244 -2.068396 0 M V30 37 H 2.880763 2.172507 -1.152832 0 M V30 38 H 4.448798 0.388974 -1.693992 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 26 M V30 6 1 4 27 M V30 7 1 5 6 M V30 8 1 5 24 M V30 9 1 6 7 M V30 10 1 6 28 M V30 11 1 7 8 M V30 12 1 8 9 M V30 13 1 8 24 M V30 14 1 9 10 M V30 15 1 9 15 M V30 16 1 10 11 M V30 17 1 10 29 M V30 18 1 11 12 M V30 19 1 11 13 M V30 20 1 13 14 M V30 21 1 13 30 M V30 22 1 14 15 M V30 23 1 14 31 M V30 24 1 15 16 M V30 25 1 16 17 M V30 26 1 17 18 M V30 27 1 17 32 M V30 28 1 17 33 M V30 29 1 18 19 M V30 30 1 18 23 M V30 31 1 19 20 M V30 32 1 19 34 M V30 33 1 20 21 M V30 34 1 20 35 M V30 35 1 21 22 M V30 36 1 21 36 M V30 37 1 22 23 M V30 38 1 22 37 M V30 39 1 23 38 M V30 END BOND M V30 END CTAB M END [\V3000]

da431a37c835c2d4d858736d5cbcc607bf7d6a2073cdb1243c36679cd64c484f

[H]C1SC(C2C([H])C(Cl)C([H])C([H])C2OC([H])([H])C2C([H])C([H])C([H])C([H])C2[H])NC1C([H])([H])C(O)O[Li]

[XYZ] 38 Li1 H13 C18 S1 N1 Cl1 O3 O 2.352 -0.822 -0.358 C 3.320 -1.089 0.430 O 3.769 -2.194 0.680 C 3.952 0.162 1.109 C 5.443 0.148 1.000 C 6.265 -0.840 1.446 S 7.908 -0.444 1.156 C 7.387 1.045 0.433 C 8.365 2.043 0.006 C 9.528 2.183 0.773 C 10.458 3.171 0.500 Cl 11.866 3.316 1.489 C 10.254 4.056 -0.551 C 9.128 3.912 -1.343 C 8.191 2.910 -1.089 O 7.126 2.861 -1.942 C 6.732 1.628 -2.530 C 5.228 1.526 -2.597 C 4.411 2.586 -2.221 C 3.028 2.470 -2.289 C 2.462 1.283 -2.731 C 3.278 0.222 -3.114 C 4.656 0.339 -3.053 N 6.095 1.200 0.418 Li 1.660 -0.589 -1.827 H 3.654 0.124 2.161 H 3.550 1.079 0.667 H 5.980 -1.764 1.920 H 9.683 1.521 1.617 H 10.972 4.841 -0.754 H 8.956 4.578 -2.181 H 7.139 0.777 -1.967 H 7.146 1.582 -3.550 H 4.855 3.505 -1.858 H 2.396 3.303 -2.000 H 1.372 1.152 -2.778 H 2.808 -0.712 -3.452 H 5.285 -0.494 -3.351[\XYZ]

[V2000] ChemNLP 3D 38 40 0 0 0 0 0 0 0 0999 V2000 2.3521 -0.8217 -0.3575 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 -1.0891 0.4300 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7688 -2.1940 0.6804 O 0 0 0 0 0 1 0 0 0 0 0 0 3.9524 0.1622 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4428 0.1480 1.0002 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2652 -0.8403 1.4457 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9084 -0.4439 1.1562 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3871 1.0450 0.4331 C 0 0 0 0 0 3 0 0 0 0 0 0 8.3651 2.0434 0.0061 C 0 0 0 0 0 3 0 0 0 0 0 0 9.5281 2.1834 0.7732 C 0 0 0 0 0 3 0 0 0 0 0 0 10.4577 3.1714 0.5000 C 0 0 0 0 0 3 0 0 0 0 0 0 11.8656 3.3157 1.4890 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.2538 4.0562 -0.5512 C 0 0 0 0 0 3 0 0 0 0 0 0 9.1276 3.9119 -1.3428 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1907 2.9097 -1.0889 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1263 2.8615 -1.9423 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7319 1.6276 -2.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2278 1.5257 -2.5969 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4105 2.5859 -2.2211 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0282 2.4695 -2.2889 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4624 1.2831 -2.7309 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2781 0.2222 -3.1142 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6561 0.3389 -3.0533 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0952 1.2001 0.4182 N 0 0 0 0 0 2 0 0 0 0 0 0 1.6603 -0.5886 -1.8269 Li 0 0 0 0 0 1 0 0 0 0 0 0 3.6543 0.1244 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5505 1.0786 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9803 -1.7640 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6831 1.5207 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9725 4.8406 -0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9558 4.5775 -2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1390 0.7766 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1457 1.5818 -3.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 3.5054 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 3.3029 -2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3723 1.1516 -2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 -0.7124 -3.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2852 -0.4940 -3.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 26 1 0 4 27 1 0 5 6 1 0 5 24 1 0 6 7 1 0 6 28 1 0 7 8 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 30 1 0 14 15 1 0 14 31 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 32 1 0 17 33 1 0 18 19 1 0 18 23 1 0 19 20 1 0 19 34 1 0 20 21 1 0 20 35 1 0 21 22 1 0 21 36 1 0 22 23 1 0 22 37 1 0 23 38 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 38 40 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.352145 -0.821725 -0.357517 0 M V30 2 C 3.320331 -1.089070 0.430033 0 VAL=3 M V30 3 O 3.768787 -2.193984 0.680422 0 VAL=1 M V30 4 C 3.952408 0.162183 1.109137 0 M V30 5 C 5.442792 0.147960 1.000192 0 VAL=3 M V30 6 C 6.265227 -0.840258 1.445741 0 VAL=3 M V30 7 S 7.908358 -0.443942 1.156170 0 M V30 8 C 7.387066 1.044976 0.433103 0 VAL=3 M V30 9 C 8.365079 2.043355 0.006133 0 VAL=3 M V30 10 C 9.528124 2.183403 0.773185 0 VAL=3 M V30 11 C 10.457661 3.171384 0.500037 0 VAL=3 M V30 12 Cl 11.865559 3.315685 1.488984 0 M V30 13 C 10.253762 4.056198 -0.551182 0 VAL=3 M V30 14 C 9.127607 3.911874 -1.342841 0 VAL=3 M V30 15 C 8.190713 2.909706 -1.088933 0 VAL=3 M V30 16 O 7.126255 2.861498 -1.942255 0 M V30 17 C 6.731884 1.627618 -2.529511 0 M V30 18 C 5.227838 1.525655 -2.596924 0 VAL=3 M V30 19 C 4.410533 2.585924 -2.221067 0 VAL=3 M V30 20 C 3.028172 2.469510 -2.288930 0 VAL=3 M V30 21 C 2.462442 1.283094 -2.730943 0 VAL=3 M V30 22 C 3.278096 0.222165 -3.114174 0 VAL=3 M V30 23 C 4.656090 0.338878 -3.053250 0 VAL=3 M V30 24 N 6.095204 1.200134 0.418222 0 VAL=2 M V30 25 Li 1.660342 -0.588586 -1.826947 0 VAL=1 M V30 26 H 3.654262 0.124387 2.161436 0 M V30 27 H 3.550485 1.078643 0.666550 0 M V30 28 H 5.980299 -1.763984 1.920333 0 M V30 29 H 9.683071 1.520700 1.617489 0 M V30 30 H 10.972458 4.840554 -0.754190 0 M V30 31 H 8.955832 4.577511 -2.181054 0 M V30 32 H 7.139002 0.776604 -1.966732 0 M V30 33 H 7.145706 1.581837 -3.550273 0 M V30 34 H 4.855129 3.505429 -1.857847 0 M V30 35 H 2.395748 3.302938 -2.000372 0 M V30 36 H 1.372281 1.151590 -2.778027 0 M V30 37 H 2.807927 -0.712396 -3.451747 0 M V30 38 H 5.285214 -0.493956 -3.351145 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 25 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 4 5 M V30 6 1 4 26 M V30 7 1 4 27 M V30 8 1 5 6 M V30 9 1 5 24 M V30 10 1 6 7 M V30 11 1 6 28 M V30 12 1 7 8 M V30 13 1 8 9 M V30 14 1 8 24 M V30 15 1 9 10 M V30 16 1 9 15 M V30 17 1 10 11 M V30 18 1 10 29 M V30 19 1 11 12 M V30 20 1 11 13 M V30 21 1 13 14 M V30 22 1 13 30 M V30 23 1 14 15 M V30 24 1 14 31 M V30 25 1 15 16 M V30 26 1 16 17 M V30 27 1 17 18 M V30 28 1 17 32 M V30 29 1 17 33 M V30 30 1 18 19 M V30 31 1 18 23 M V30 32 1 19 20 M V30 33 1 19 34 M V30 34 1 20 21 M V30 35 1 20 35 M V30 36 1 21 22 M V30 37 1 21 36 M V30 38 1 22 23 M V30 39 1 22 37 M V30 40 1 23 38 M V30 END BOND M V30 END CTAB M END [\V3000]

e655a94de1c343d289809450e91b8332532ceca3d0490d76849e964be75bdca3

[H]C1C([H])C([H])C(C([H])([H])OC2C([H])C([H])C(Cl)C([H])C2C2NC(C([H])([H])C(O)O)C([H])S2[Li])C([H])C1[H]

[XYZ] 38 Li1 H13 C18 S1 N1 Cl1 O3 O 2.344 -1.726 1.763 C 2.894 -1.292 2.774 O 2.482 -0.675 3.751 C 4.497 -1.636 2.841 C 5.109 -1.257 1.562 C 4.783 -1.793 0.349 S 5.626 -0.994 -0.902 C 6.373 0.062 0.271 C 7.343 1.109 -0.011 C 7.866 1.790 1.098 C 8.805 2.793 0.948 Cl 9.415 3.615 2.332 C 9.263 3.137 -0.318 C 8.757 2.483 -1.430 C 7.797 1.485 -1.287 O 7.272 0.814 -2.383 C 7.329 1.412 -3.688 C 6.418 2.616 -3.743 C 6.865 3.895 -4.057 C 5.965 4.956 -4.059 C 4.632 4.748 -3.740 C 4.180 3.471 -3.423 C 5.075 2.416 -3.428 N 5.998 -0.216 1.477 Li 5.775 -0.129 -2.900 H 4.535 -2.714 3.001 H 4.959 -1.117 3.681 H 4.110 -2.603 0.130 H 7.508 1.513 2.084 H 10.011 3.909 -0.436 H 9.130 2.761 -2.409 H 6.928 0.619 -4.351 H 8.363 1.630 -3.980 H 7.908 4.064 -4.311 H 6.317 5.951 -4.304 H 3.936 5.578 -3.752 H 3.140 3.298 -3.172 H 4.732 1.390 -3.186[\XYZ]

[V2000] ChemNLP 3D 38 40 0 0 0 0 0 0 0 0999 V2000 2.3437 -1.7258 1.7626 O 0 0 0 0 0 1 0 0 0 0 0 0 2.8943 -1.2917 2.7742 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4816 -0.6750 3.7506 O 0 0 0 0 0 1 0 0 0 0 0 0 4.4973 -1.6357 2.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1088 -1.2573 1.5625 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7825 -1.7925 0.3492 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6255 -0.9942 -0.9025 S 0 0 0 0 0 3 0 0 0 0 0 0 6.3732 0.0621 0.2705 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3425 1.1085 -0.0106 C 0 0 0 0 0 3 0 0 0 0 0 0 7.8660 1.7903 1.0984 C 0 0 0 0 0 3 0 0 0 0 0 0 8.8047 2.7932 0.9480 C 0 0 0 0 0 3 0 0 0 0 0 0 9.4150 3.6153 2.3323 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2631 3.1366 -0.3178 C 0 0 0 0 0 3 0 0 0 0 0 0 8.7568 2.4826 -1.4297 C 0 0 0 0 0 3 0 0 0 0 0 0 7.7973 1.4849 -1.2873 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2724 0.8138 -2.3826 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 1.4119 -3.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4181 2.6163 -3.7427 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8651 3.8951 -4.0569 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9654 4.9555 -4.0594 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6316 4.7479 -3.7400 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1802 3.4713 -3.4233 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0755 2.4161 -3.4283 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9975 -0.2164 1.4769 N 0 0 0 0 0 2 0 0 0 0 0 0 5.7752 -0.1293 -2.8995 Li 0 0 0 0 0 1 0 0 0 0 0 0 4.5350 -2.7141 3.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9592 -1.1173 3.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 -2.6029 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5083 1.5134 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0110 3.9095 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1301 2.7606 -2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9279 0.6186 -4.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3634 1.6299 -3.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9080 4.0637 -4.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 5.9515 -4.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9365 5.5777 -3.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1402 3.2983 -3.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.3901 -3.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 26 1 0 4 27 1 0 5 6 1 0 5 24 1 0 6 7 1 0 6 28 1 0 7 8 1 0 7 25 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 29 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 30 1 0 14 15 1 0 14 31 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 32 1 0 17 33 1 0 18 19 1 0 18 23 1 0 19 20 1 0 19 34 1 0 20 21 1 0 20 35 1 0 21 22 1 0 21 36 1 0 22 23 1 0 22 37 1 0 23 38 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 38 40 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.343692 -1.725803 1.762598 0 VAL=1 M V30 2 C 2.894288 -1.291741 2.774193 0 VAL=3 M V30 3 O 2.481613 -0.675011 3.750621 0 VAL=1 M V30 4 C 4.497286 -1.635672 2.840642 0 M V30 5 C 5.108815 -1.257285 1.562452 0 VAL=3 M V30 6 C 4.782545 -1.792514 0.349157 0 VAL=3 M V30 7 S 5.625550 -0.994169 -0.902494 0 VAL=3 M V30 8 C 6.373208 0.062148 0.270520 0 VAL=3 M V30 9 C 7.342515 1.108519 -0.010559 0 VAL=3 M V30 10 C 7.866018 1.790331 1.098447 0 VAL=3 M V30 11 C 8.804744 2.793210 0.948024 0 VAL=3 M V30 12 Cl 9.414968 3.615274 2.332254 0 M V30 13 C 9.263087 3.136597 -0.317817 0 VAL=3 M V30 14 C 8.756759 2.482567 -1.429719 0 VAL=3 M V30 15 C 7.797338 1.484923 -1.287267 0 VAL=3 M V30 16 O 7.272448 0.813776 -2.382597 0 M V30 17 C 7.329076 1.411933 -3.688371 0 M V30 18 C 6.418110 2.616328 -3.742678 0 VAL=3 M V30 19 C 6.865062 3.895066 -4.056941 0 VAL=3 M V30 20 C 5.965421 4.955535 -4.059406 0 VAL=3 M V30 21 C 4.631558 4.747923 -3.740024 0 VAL=3 M V30 22 C 4.180178 3.471327 -3.423261 0 VAL=3 M V30 23 C 5.075469 2.416060 -3.428316 0 VAL=3 M V30 24 N 5.997540 -0.216401 1.476941 0 VAL=2 M V30 25 Li 5.775182 -0.129285 -2.899515 0 VAL=1 M V30 26 H 4.535033 -2.714088 3.001363 0 M V30 27 H 4.959183 -1.117251 3.680998 0 M V30 28 H 4.110023 -2.602928 0.129620 0 M V30 29 H 7.508250 1.513361 2.084306 0 M V30 30 H 10.011018 3.909497 -0.436461 0 M V30 31 H 9.130059 2.760608 -2.408792 0 M V30 32 H 6.927855 0.618561 -4.350705 0 M V30 33 H 8.363363 1.629899 -3.979595 0 M V30 34 H 7.907983 4.063677 -4.310665 0 M V30 35 H 6.316693 5.951461 -4.304266 0 M V30 36 H 3.936488 5.577742 -3.751630 0 M V30 37 H 3.140203 3.298302 -3.171551 0 M V30 38 H 4.732099 1.390097 -3.185762 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 26 M V30 6 1 4 27 M V30 7 1 5 6 M V30 8 1 5 24 M V30 9 1 6 7 M V30 10 1 6 28 M V30 11 1 7 8 M V30 12 1 7 25 M V30 13 1 8 9 M V30 14 1 8 24 M V30 15 1 9 10 M V30 16 1 9 15 M V30 17 1 10 11 M V30 18 1 10 29 M V30 19 1 11 12 M V30 20 1 11 13 M V30 21 1 13 14 M V30 22 1 13 30 M V30 23 1 14 15 M V30 24 1 14 31 M V30 25 1 15 16 M V30 26 1 16 17 M V30 27 1 17 18 M V30 28 1 17 32 M V30 29 1 17 33 M V30 30 1 18 19 M V30 31 1 18 23 M V30 32 1 19 20 M V30 33 1 19 34 M V30 34 1 20 21 M V30 35 1 20 35 M V30 36 1 21 22 M V30 37 1 21 36 M V30 38 1 22 23 M V30 39 1 22 37 M V30 40 1 23 38 M V30 END BOND M V30 END CTAB M END [\V3000]

5f3e273d73a69b8749307cee2b1c6fe06e292cb8b80c77fd9fbe489858bb4c40

[H]C1NC(C2C([H])C([H])C3C4NC5C([H])C([H])C(F)C([H])C5C(C56O[K]5O6)C4C([H])([H])C([H])([H])C3C2[H])SC1[H]

[XYZ] 40 K1 H12 C21 S1 N2 O2 F1 O 2.560 -0.232 1.107 C 2.125 0.167 0.008 O 1.071 -0.204 -0.546 C 3.027 1.133 -0.795 C 2.747 2.469 -0.922 C 3.620 3.291 -1.690 N 4.678 2.816 -2.317 C 4.971 1.499 -2.224 C 6.104 1.010 -2.915 C 6.447 -0.317 -2.850 C 5.649 -1.174 -2.082 F 5.977 -2.472 -2.015 C 4.545 -0.752 -1.396 C 4.172 0.610 -1.452 C 3.333 4.719 -1.822 C 3.970 5.484 -2.804 C 3.680 6.825 -2.949 C 2.740 7.439 -2.110 C 2.427 8.840 -2.295 N 2.927 9.562 -3.260 C 2.472 10.844 -3.228 C 1.605 11.110 -2.217 S 1.340 9.708 -1.263 C 2.123 6.678 -1.110 C 2.411 5.332 -0.960 C 1.790 4.520 0.148 C 1.517 3.086 -0.310 K 1.934 -2.320 0.151 H 6.693 1.707 -3.499 H 7.311 -0.710 -3.370 H 3.972 -1.476 -0.798 H 4.697 5.004 -3.451 H 4.172 7.417 -3.713 H 2.815 11.543 -3.977 H 1.120 12.044 -1.989 H 1.407 7.154 -0.446 H 0.861 4.985 0.488 H 2.481 4.505 0.999 H 0.715 3.088 -1.059 H 1.172 2.483 0.537[\XYZ]

[V2000] ChemNLP 3D 40 46 0 0 0 0 0 0 0 0999 V2000 2.5596 -0.2321 1.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 0.1667 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2036 -0.5464 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0269 1.1329 -0.7946 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7472 2.4688 -0.9225 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6196 3.2913 -1.6900 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6779 2.8158 -2.3170 N 0 0 0 0 0 2 0 0 0 0 0 0 4.9708 1.4994 -2.2241 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1037 1.0101 -2.9147 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4469 -0.3166 -2.8500 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6486 -1.1745 -2.0821 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9772 -2.4720 -2.0145 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5445 -0.7519 -1.3956 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1723 0.6102 -1.4523 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3334 4.7190 -1.8217 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9705 5.4844 -2.8038 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6799 6.8250 -2.9494 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7404 7.4390 -2.1099 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4271 8.8404 -2.2954 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9273 9.5621 -3.2603 N 0 0 0 0 0 2 0 0 0 0 0 0 2.4716 10.8436 -3.2282 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6055 11.1095 -2.2172 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3401 9.7084 -1.2626 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1231 6.6785 -1.1103 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4112 5.3317 -0.9600 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7901 4.5202 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 3.0856 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 -2.3202 0.1514 K 0 0 0 0 0 3 0 0 0 0 0 0 6.6927 1.7073 -3.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3114 -0.7101 -3.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9718 -1.4759 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6969 5.0044 -3.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 7.4171 -3.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 11.5434 -3.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1203 12.0437 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 7.1542 -0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 4.9855 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 4.5051 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 3.0878 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 2.4826 0.5368 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 14 1 0 5 6 1 0 5 27 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 29 1 0 10 11 1 0 10 30 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 31 1 0 15 16 1 0 15 25 1 0 16 17 1 0 16 32 1 0 17 18 1 0 17 33 1 0 18 19 1 0 18 24 1 0 19 20 1 0 19 23 1 0 20 21 1 0 21 22 1 0 21 34 1 0 22 23 1 0 22 35 1 0 24 25 1 0 24 36 1 0 25 26 1 0 26 27 1 0 26 37 1 0 26 38 1 0 27 39 1 0 27 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 46 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.559613 -0.232143 1.107035 0 M V30 2 C 2.125030 0.166673 0.007840 0 M V30 3 O 1.070523 -0.203648 -0.546401 0 M V30 4 C 3.026947 1.132878 -0.794605 0 VAL=3 M V30 5 C 2.747184 2.468833 -0.922468 0 VAL=3 M V30 6 C 3.619568 3.291300 -1.689954 0 VAL=3 M V30 7 N 4.677901 2.815797 -2.316966 0 VAL=2 M V30 8 C 4.970795 1.499363 -2.224133 0 VAL=3 M V30 9 C 6.103701 1.010105 -2.914671 0 VAL=3 M V30 10 C 6.446908 -0.316611 -2.849974 0 VAL=3 M V30 11 C 5.648571 -1.174474 -2.082057 0 VAL=3 M V30 12 F 5.977190 -2.471951 -2.014509 0 M V30 13 C 4.544527 -0.751863 -1.395582 0 VAL=3 M V30 14 C 4.172263 0.610240 -1.452300 0 VAL=3 M V30 15 C 3.333351 4.719034 -1.821690 0 VAL=3 M V30 16 C 3.970466 5.484410 -2.803763 0 VAL=3 M V30 17 C 3.679869 6.824975 -2.949399 0 VAL=3 M V30 18 C 2.740417 7.438976 -2.109927 0 VAL=3 M V30 19 C 2.427070 8.840391 -2.295373 0 VAL=3 M V30 20 N 2.927295 9.562099 -3.260274 0 VAL=2 M V30 21 C 2.471637 10.843579 -3.228159 0 VAL=3 M V30 22 C 1.605459 11.109510 -2.217172 0 VAL=3 M V30 23 S 1.340116 9.708383 -1.262563 0 M V30 24 C 2.123126 6.678480 -1.110271 0 VAL=3 M V30 25 C 2.411229 5.331711 -0.959951 0 VAL=3 M V30 26 C 1.790149 4.520220 0.147527 0 M V30 27 C 1.516897 3.085618 -0.309860 0 M V30 28 K 1.934133 -2.320173 0.151442 0 VAL=3 M V30 29 H 6.692689 1.707264 -3.499286 0 M V30 30 H 7.311445 -0.710083 -3.370178 0 M V30 31 H 3.971768 -1.475917 -0.797835 0 M V30 32 H 4.696854 5.004427 -3.450807 0 M V30 33 H 4.171579 7.417141 -3.713207 0 M V30 34 H 2.814897 11.543412 -3.977004 0 M V30 35 H 1.120328 12.043708 -1.989010 0 M V30 36 H 1.407293 7.154191 -0.446441 0 M V30 37 H 0.861462 4.985478 0.487778 0 M V30 38 H 2.481019 4.505089 0.999290 0 M V30 39 H 0.714956 3.087770 -1.058930 0 M V30 40 H 1.171579 2.482607 0.536808 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 14 M V30 9 1 5 6 M V30 10 1 5 27 M V30 11 1 6 7 M V30 12 1 6 15 M V30 13 1 7 8 M V30 14 1 8 9 M V30 15 1 8 14 M V30 16 1 9 10 M V30 17 1 9 29 M V30 18 1 10 11 M V30 19 1 10 30 M V30 20 1 11 12 M V30 21 1 11 13 M V30 22 1 13 14 M V30 23 1 13 31 M V30 24 1 15 16 M V30 25 1 15 25 M V30 26 1 16 17 M V30 27 1 16 32 M V30 28 1 17 18 M V30 29 1 17 33 M V30 30 1 18 19 M V30 31 1 18 24 M V30 32 1 19 20 M V30 33 1 19 23 M V30 34 1 20 21 M V30 35 1 21 22 M V30 36 1 21 34 M V30 37 1 22 23 M V30 38 1 22 35 M V30 39 1 24 25 M V30 40 1 24 36 M V30 41 1 25 26 M V30 42 1 26 27 M V30 43 1 26 37 M V30 44 1 26 38 M V30 45 1 27 39 M V30 46 1 27 40 M V30 END BOND M V30 END CTAB M END [\V3000]

cb55fb27a7b58620fcd620ea29807e9a2e8800c142073ff333ea12ac0a17ee90

[H]C1NC(C2C([H])C([H])C3C4NC5C([H])C([H])C(F)C([H])C5C(C56O[K]5O6)C4C([H])([H])C([H])([H])C3C2[H])SC1[H]

[XYZ] 40 K1 H12 C21 S1 N2 O2 F1 O 2.504 -0.199 1.112 C 2.108 0.180 -0.008 O 1.080 -0.210 -0.598 C 3.027 1.141 -0.795 C 2.761 2.480 -0.922 C 3.639 3.293 -1.693 N 4.691 2.807 -2.322 C 4.976 1.489 -2.222 C 6.107 0.989 -2.907 C 6.441 -0.340 -2.835 C 5.635 -1.189 -2.065 F 5.957 -2.488 -1.990 C 4.531 -0.756 -1.385 C 4.169 0.608 -1.449 C 3.361 4.722 -1.830 C 4.000 5.478 -2.818 C 3.714 6.820 -2.973 C 2.781 7.443 -2.135 C 2.428 8.838 -2.293 N 1.565 9.449 -1.529 C 1.388 10.747 -1.893 C 2.134 11.141 -2.957 S 3.096 9.843 -3.535 C 2.166 6.692 -1.125 C 2.445 5.345 -0.968 C 1.820 4.543 0.143 C 1.538 3.106 -0.304 K 1.901 -2.302 0.175 H 6.703 1.680 -3.492 H 7.304 -0.742 -3.351 H 3.951 -1.473 -0.785 H 4.722 4.991 -3.464 H 4.210 7.395 -3.747 H 0.695 11.362 -1.336 H 2.162 12.110 -3.427 H 1.462 7.188 -0.464 H 0.893 5.014 0.480 H 2.510 4.529 0.995 H 0.728 3.105 -1.044 H 1.200 2.510 0.551[\XYZ]

[V2000] ChemNLP 3D 40 46 0 0 0 0 0 0 0 0999 V2000 2.5043 -0.1993 1.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 0.1796 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 -0.2100 -0.5977 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 1.1414 -0.7950 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7606 2.4801 -0.9218 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6386 3.2932 -1.6928 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6912 2.8071 -2.3216 N 0 0 0 0 0 2 0 0 0 0 0 0 4.9757 1.4892 -2.2218 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1073 0.9891 -2.9066 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4413 -0.3396 -2.8346 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6352 -1.1890 -2.0653 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9573 -2.4877 -1.9899 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5315 -0.7563 -1.3848 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1690 0.6082 -1.4492 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3612 4.7222 -1.8298 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9997 5.4784 -2.8177 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7136 6.8198 -2.9730 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7805 7.4428 -2.1351 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4278 8.8382 -2.2928 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5646 9.4489 -1.5287 N 0 0 0 0 0 2 0 0 0 0 0 0 1.3882 10.7475 -1.8933 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1341 11.1408 -2.9574 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0964 9.8429 -3.5351 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1658 6.6920 -1.1249 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4450 5.3451 -0.9685 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8196 4.5426 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.1063 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9011 -2.3019 0.1747 K 0 0 0 0 0 3 0 0 0 0 0 0 6.7026 1.6804 -3.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3043 -0.7418 -3.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9512 -1.4731 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7218 4.9912 -3.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2103 7.3954 -3.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 11.3624 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1623 12.1104 -3.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4623 7.1881 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 5.0145 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 4.5293 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7275 3.1053 -1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 2.5096 0.5507 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 14 1 0 5 6 1 0 5 27 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 29 1 0 10 11 1 0 10 30 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 31 1 0 15 16 1 0 15 25 1 0 16 17 1 0 16 32 1 0 17 18 1 0 17 33 1 0 18 19 1 0 18 24 1 0 19 20 1 0 19 23 1 0 20 21 1 0 21 22 1 0 21 34 1 0 22 23 1 0 22 35 1 0 24 25 1 0 24 36 1 0 25 26 1 0 26 27 1 0 26 37 1 0 26 38 1 0 27 39 1 0 27 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 46 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.504336 -0.199261 1.112447 0 M V30 2 C 2.107586 0.179634 -0.007680 0 M V30 3 O 1.079723 -0.210037 -0.597720 0 M V30 4 C 3.027092 1.141443 -0.795008 0 VAL=3 M V30 5 C 2.760560 2.480103 -0.921802 0 VAL=3 M V30 6 C 3.638589 3.293224 -1.692768 0 VAL=3 M V30 7 N 4.691249 2.807090 -2.321589 0 VAL=2 M V30 8 C 4.975710 1.489163 -2.221821 0 VAL=3 M V30 9 C 6.107345 0.989115 -2.906587 0 VAL=3 M V30 10 C 6.441348 -0.339582 -2.834566 0 VAL=3 M V30 11 C 5.635231 -1.188979 -2.065282 0 VAL=3 M V30 12 F 5.957257 -2.487657 -1.989881 0 M V30 13 C 4.531479 -0.756257 -1.384793 0 VAL=3 M V30 14 C 4.169042 0.608204 -1.449215 0 VAL=3 M V30 15 C 3.361215 4.722202 -1.829791 0 VAL=3 M V30 16 C 3.999684 5.478364 -2.817674 0 VAL=3 M V30 17 C 3.713551 6.819814 -2.973002 0 VAL=3 M V30 18 C 2.780512 7.442778 -2.135129 0 VAL=3 M V30 19 C 2.427790 8.838199 -2.292812 0 VAL=3 M V30 20 N 1.564555 9.448856 -1.528659 0 VAL=2 M V30 21 C 1.388243 10.747474 -1.893257 0 VAL=3 M V30 22 C 2.134101 11.140809 -2.957378 0 VAL=3 M V30 23 S 3.096440 9.842931 -3.535145 0 M V30 24 C 2.165782 6.692005 -1.124872 0 VAL=3 M V30 25 C 2.444966 5.345115 -0.968461 0 VAL=3 M V30 26 C 1.819604 4.542610 0.143316 0 M V30 27 C 1.537817 3.106290 -0.303723 0 M V30 28 K 1.901126 -2.301936 0.174672 0 VAL=3 M V30 29 H 6.702585 1.680352 -3.491909 0 M V30 30 H 7.304342 -0.741790 -3.350501 0 M V30 31 H 3.951233 -1.473117 -0.785284 0 M V30 32 H 4.721762 4.991227 -3.464055 0 M V30 33 H 4.210335 7.395418 -3.746823 0 M V30 34 H 0.695457 11.362356 -1.336079 0 M V30 35 H 2.162323 12.110363 -3.427338 0 M V30 36 H 1.462339 7.188094 -0.463736 0 M V30 37 H 0.892990 5.014467 0.479949 0 M V30 38 H 2.510343 4.529323 0.995156 0 M V30 39 H 0.727501 3.105257 -1.044175 0 M V30 40 H 1.199929 2.509583 0.550741 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 14 M V30 9 1 5 6 M V30 10 1 5 27 M V30 11 1 6 7 M V30 12 1 6 15 M V30 13 1 7 8 M V30 14 1 8 9 M V30 15 1 8 14 M V30 16 1 9 10 M V30 17 1 9 29 M V30 18 1 10 11 M V30 19 1 10 30 M V30 20 1 11 12 M V30 21 1 11 13 M V30 22 1 13 14 M V30 23 1 13 31 M V30 24 1 15 16 M V30 25 1 15 25 M V30 26 1 16 17 M V30 27 1 16 32 M V30 28 1 17 18 M V30 29 1 17 33 M V30 30 1 18 19 M V30 31 1 18 24 M V30 32 1 19 20 M V30 33 1 19 23 M V30 34 1 20 21 M V30 35 1 21 22 M V30 36 1 21 34 M V30 37 1 22 23 M V30 38 1 22 35 M V30 39 1 24 25 M V30 40 1 24 36 M V30 41 1 25 26 M V30 42 1 26 27 M V30 43 1 26 37 M V30 44 1 26 38 M V30 45 1 27 39 M V30 46 1 27 40 M V30 END BOND M V30 END CTAB M END [\V3000]

19a870c78370c00829502efa31f845cc2e26821ed4b8e22ae4dad76d6ea367f9

[H]C1NC(C2C([H])C([H])C3C4NC5C([H])C([H])C(F)C([H])C5C(C56O[K]5O6)C4C([H])([H])C([H])([H])C3C2[H])SC1[H]

[XYZ] 40 K1 H12 C21 S1 N2 O2 F1 O 1.512 -0.675 -0.800 C 2.287 0.009 -0.103 O 2.317 0.045 1.143 C 3.210 0.989 -0.866 C 2.886 2.321 -0.952 C 3.697 3.189 -1.736 N 4.760 2.764 -2.389 C 5.116 1.462 -2.307 C 6.268 1.036 -3.008 C 6.670 -0.273 -2.950 C 5.919 -1.177 -2.185 F 6.336 -2.447 -2.138 C 4.796 -0.819 -1.492 C 4.365 0.525 -1.545 C 3.341 4.603 -1.857 C 3.905 5.396 -2.863 C 3.569 6.729 -2.979 C 2.658 7.309 -2.087 C 2.331 8.714 -2.219 N 2.914 9.500 -3.082 C 2.440 10.773 -3.013 C 1.476 10.967 -2.077 S 1.140 9.506 -1.242 C 2.095 6.518 -1.079 C 2.431 5.179 -0.959 C 1.885 4.337 0.165 C 1.652 2.894 -0.289 K -0.013 0.297 0.789 H 6.823 1.766 -3.586 H 7.549 -0.625 -3.477 H 4.246 -1.552 -0.911 H 4.613 4.944 -3.548 H 4.004 7.341 -3.761 H 2.843 11.523 -3.679 H 0.959 11.882 -1.839 H 1.396 6.964 -0.378 H 0.951 4.759 0.547 H 2.611 4.336 0.988 H 0.809 2.865 -1.006 H 1.376 2.290 0.595[\XYZ]

[V2000] ChemNLP 3D 40 46 0 0 0 0 0 0 0 0999 V2000 1.5117 -0.6749 -0.7998 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 0.0089 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 0.0452 1.1434 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 0.9888 -0.8664 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8856 2.3214 -0.9516 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6967 3.1887 -1.7359 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7597 2.7643 -2.3890 N 0 0 0 0 0 2 0 0 0 0 0 0 5.1157 1.4620 -2.3072 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2680 1.0359 -3.0075 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6702 -0.2731 -2.9503 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9192 -1.1767 -2.1846 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3358 -2.4472 -2.1376 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 -0.8189 -1.4917 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3652 0.5251 -1.5454 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3413 4.6032 -1.8574 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9046 5.3956 -2.8625 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5693 6.7287 -2.9790 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6578 7.3095 -2.0869 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3314 8.7139 -2.2191 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9139 9.5004 -3.0816 N 0 0 0 0 0 2 0 0 0 0 0 0 2.4397 10.7731 -3.0133 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4756 10.9668 -2.0770 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1402 9.5059 -1.2418 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0955 6.5177 -1.0792 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4309 5.1789 -0.9594 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8852 4.3368 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 2.8945 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 0.2971 0.7895 K 0 0 0 0 0 3 0 0 0 0 0 0 6.8228 1.7659 -3.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5488 -0.6247 -3.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2457 -1.5520 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 4.9442 -3.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 7.3409 -3.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8425 11.5226 -3.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 11.8818 -1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 6.9640 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9508 4.7593 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 4.3361 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 2.8653 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3765 2.2904 0.5952 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 14 1 0 5 6 1 0 5 27 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 29 1 0 10 11 1 0 10 30 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 31 1 0 15 16 1 0 15 25 1 0 16 17 1 0 16 32 1 0 17 18 1 0 17 33 1 0 18 19 1 0 18 24 1 0 19 20 1 0 19 23 1 0 20 21 1 0 21 22 1 0 21 34 1 0 22 23 1 0 22 35 1 0 24 25 1 0 24 36 1 0 25 26 1 0 26 27 1 0 26 37 1 0 26 38 1 0 27 39 1 0 27 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 46 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.511659 -0.674875 -0.799796 0 M V30 2 C 2.287343 0.008948 -0.102869 0 M V30 3 O 2.316741 0.045210 1.143437 0 M V30 4 C 3.209667 0.988758 -0.866398 0 VAL=3 M V30 5 C 2.885610 2.321413 -0.951595 0 VAL=3 M V30 6 C 3.696658 3.188727 -1.735863 0 VAL=3 M V30 7 N 4.759678 2.764297 -2.388996 0 VAL=2 M V30 8 C 5.115711 1.462026 -2.307179 0 VAL=3 M V30 9 C 6.267983 1.035900 -3.007531 0 VAL=3 M V30 10 C 6.670230 -0.273135 -2.950282 0 VAL=3 M V30 11 C 5.919185 -1.176659 -2.184601 0 VAL=3 M V30 12 F 6.335758 -2.447191 -2.137581 0 M V30 13 C 4.795849 -0.818929 -1.491739 0 VAL=3 M V30 14 C 4.365243 0.525118 -1.545445 0 VAL=3 M V30 15 C 3.341267 4.603245 -1.857358 0 VAL=3 M V30 16 C 3.904564 5.395591 -2.862535 0 VAL=3 M V30 17 C 3.569349 6.728658 -2.979045 0 VAL=3 M V30 18 C 2.657817 7.309495 -2.086945 0 VAL=3 M V30 19 C 2.331447 8.713910 -2.219110 0 VAL=3 M V30 20 N 2.913875 9.500421 -3.081579 0 VAL=2 M V30 21 C 2.439686 10.773144 -3.013260 0 VAL=3 M V30 22 C 1.475608 10.966814 -2.077026 0 VAL=3 M V30 23 S 1.140162 9.505855 -1.241833 0 M V30 24 C 2.095490 6.517694 -1.079227 0 VAL=3 M V30 25 C 2.430932 5.178892 -0.959433 0 VAL=3 M V30 26 C 1.885215 4.336830 0.164887 0 M V30 27 C 1.652459 2.894469 -0.288765 0 M V30 28 K -0.013252 0.297087 0.789484 0 VAL=3 M V30 29 H 6.822784 1.765942 -3.585667 0 M V30 30 H 7.548768 -0.624723 -3.477479 0 M V30 31 H 4.245723 -1.551964 -0.911369 0 M V30 32 H 4.613126 4.944202 -3.547929 0 M V30 33 H 4.004411 7.340863 -3.761126 0 M V30 34 H 2.842540 11.522581 -3.679435 0 M V30 35 H 0.959177 11.881762 -1.838678 0 M V30 36 H 1.396416 6.964029 -0.377901 0 M V30 37 H 0.950758 4.759268 0.546872 0 M V30 38 H 2.611297 4.336108 0.988289 0 M V30 39 H 0.809149 2.865262 -1.005634 0 M V30 40 H 1.376482 2.290382 0.595220 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 14 M V30 9 1 5 6 M V30 10 1 5 27 M V30 11 1 6 7 M V30 12 1 6 15 M V30 13 1 7 8 M V30 14 1 8 9 M V30 15 1 8 14 M V30 16 1 9 10 M V30 17 1 9 29 M V30 18 1 10 11 M V30 19 1 10 30 M V30 20 1 11 12 M V30 21 1 11 13 M V30 22 1 13 14 M V30 23 1 13 31 M V30 24 1 15 16 M V30 25 1 15 25 M V30 26 1 16 17 M V30 27 1 16 32 M V30 28 1 17 18 M V30 29 1 17 33 M V30 30 1 18 19 M V30 31 1 18 24 M V30 32 1 19 20 M V30 33 1 19 23 M V30 34 1 20 21 M V30 35 1 21 22 M V30 36 1 21 34 M V30 37 1 22 23 M V30 38 1 22 35 M V30 39 1 24 25 M V30 40 1 24 36 M V30 41 1 25 26 M V30 42 1 26 27 M V30 43 1 26 37 M V30 44 1 26 38 M V30 45 1 27 39 M V30 46 1 27 40 M V30 END BOND M V30 END CTAB M END [\V3000]

f4f26f5b8cd494a7ad3a7679b6e02133890aeef785376db964d3e576933ce819

[H]C1NC(C2C([H])C([H])C3C4NC5C([H])C([H])C(F)C([H])C5C(C56O[K]5O6)C4C([H])([H])C([H])([H])C3C2[H])SC1[H]

[XYZ] 40 K1 H12 C21 S1 N2 O2 F1 O 2.639 -0.470 0.876 C 2.165 0.135 -0.110 O 0.992 0.056 -0.536 C 3.108 1.081 -0.881 C 2.817 2.418 -0.994 C 3.698 3.262 -1.726 N 4.777 2.807 -2.331 C 5.084 1.493 -2.244 C 6.241 1.032 -2.913 C 6.600 -0.290 -2.856 C 5.794 -1.171 -2.122 F 6.158 -2.459 -2.076 C 4.663 -0.779 -1.461 C 4.279 0.580 -1.508 C 3.397 4.688 -1.853 C 4.044 5.469 -2.815 C 3.738 6.808 -2.958 C 2.774 7.402 -2.135 C 2.404 8.795 -2.277 N 1.517 9.379 -1.518 C 1.332 10.683 -1.860 C 2.093 11.107 -2.902 S 3.083 9.832 -3.486 C 2.146 6.626 -1.152 C 2.449 5.283 -1.007 C 1.815 4.452 0.077 C 1.567 3.020 -0.402 K 0.589 -1.572 1.052 H 6.834 1.748 -3.472 H 7.482 -0.665 -3.360 H 4.075 -1.508 -0.906 H 4.791 5.005 -3.449 H 4.243 7.404 -3.711 H 0.623 11.279 -1.303 H 2.118 12.086 -3.352 H 1.415 7.100 -0.505 H 0.874 4.902 0.404 H 2.489 4.434 0.943 H 0.781 3.018 -1.168 H 1.207 2.412 0.438[\XYZ]

[V2000] ChemNLP 3D 40 46 0 0 0 0 0 0 0 0999 V2000 2.6387 -0.4702 0.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1652 0.1352 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 0.0559 -0.5356 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 1.0812 -0.8807 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8169 2.4184 -0.9937 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6979 3.2620 -1.7256 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7770 2.8071 -2.3308 N 0 0 0 0 0 2 0 0 0 0 0 0 5.0837 1.4927 -2.2445 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2415 1.0324 -2.9130 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5996 -0.2896 -2.8562 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7939 -1.1709 -2.1218 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1580 -2.4589 -2.0764 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 -0.7788 -1.4608 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2789 0.5799 -1.5081 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3968 4.6883 -1.8528 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0442 5.4693 -2.8149 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7377 6.8079 -2.9584 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7735 7.4025 -2.1354 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4036 8.7951 -2.2769 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5174 9.3792 -1.5184 N 0 0 0 0 0 2 0 0 0 0 0 0 1.3320 10.6831 -1.8603 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0929 11.1068 -2.9016 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0831 9.8324 -3.4860 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 6.6264 -1.1525 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4487 5.2835 -1.0072 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8148 4.4521 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 3.0203 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 -1.5715 1.0517 K 0 0 0 0 0 3 0 0 0 0 0 0 6.8336 1.7476 -3.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4819 -0.6654 -3.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 -1.5078 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7913 5.0046 -3.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2433 7.4040 -3.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 11.2785 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1179 12.0856 -3.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 7.0996 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 4.9022 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4886 4.4339 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 3.0184 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2069 2.4116 0.4384 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 14 1 0 5 6 1 0 5 27 1 0 6 7 1 0 6 15 1 0 7 8 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 29 1 0 10 11 1 0 10 30 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 31 1 0 15 16 1 0 15 25 1 0 16 17 1 0 16 32 1 0 17 18 1 0 17 33 1 0 18 19 1 0 18 24 1 0 19 20 1 0 19 23 1 0 20 21 1 0 21 22 1 0 21 34 1 0 22 23 1 0 22 35 1 0 24 25 1 0 24 36 1 0 25 26 1 0 26 27 1 0 26 37 1 0 26 38 1 0 27 39 1 0 27 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 46 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.638683 -0.470242 0.875677 0 M V30 2 C 2.165245 0.135200 -0.109648 0 M V30 3 O 0.991664 0.055942 -0.535630 0 M V30 4 C 3.108456 1.081242 -0.880669 0 VAL=3 M V30 5 C 2.816868 2.418399 -0.993727 0 VAL=3 M V30 6 C 3.697850 3.262031 -1.725576 0 VAL=3 M V30 7 N 4.776992 2.807061 -2.330821 0 VAL=2 M V30 8 C 5.083749 1.492707 -2.244461 0 VAL=3 M V30 9 C 6.241463 1.032385 -2.913005 0 VAL=3 M V30 10 C 6.599649 -0.289623 -2.856202 0 VAL=3 M V30 11 C 5.793933 -1.170874 -2.121782 0 VAL=3 M V30 12 F 6.157956 -2.458931 -2.076415 0 M V30 13 C 4.663172 -0.778788 -1.460844 0 VAL=3 M V30 14 C 4.278940 0.579905 -1.508131 0 VAL=3 M V30 15 C 3.396835 4.688298 -1.852790 0 VAL=3 M V30 16 C 4.044151 5.469256 -2.814941 0 VAL=3 M V30 17 C 3.737706 6.807910 -2.958398 0 VAL=3 M V30 18 C 2.773537 7.402450 -2.135438 0 VAL=3 M V30 19 C 2.403571 8.795078 -2.276861 0 VAL=3 M V30 20 N 1.517409 9.379232 -1.518421 0 VAL=2 M V30 21 C 1.332038 10.683060 -1.860308 0 VAL=3 M V30 22 C 2.092891 11.106839 -2.901591 0 VAL=3 M V30 23 S 3.083078 9.832450 -3.485960 0 M V30 24 C 2.146150 6.626378 -1.152468 0 VAL=3 M V30 25 C 2.448701 5.283482 -1.007198 0 VAL=3 M V30 26 C 1.814824 4.452133 0.077498 0 M V30 27 C 1.567453 3.020278 -0.401749 0 M V30 28 K 0.588971 -1.571544 1.051679 0 VAL=3 M V30 29 H 6.833618 1.747565 -3.472062 0 M V30 30 H 7.481862 -0.665448 -3.360193 0 M V30 31 H 4.074703 -1.507798 -0.905605 0 M V30 32 H 4.791324 5.004640 -3.449458 0 M V30 33 H 4.243264 7.404029 -3.710855 0 M V30 34 H 0.622623 11.278541 -1.303173 0 M V30 35 H 2.117857 12.085629 -3.351775 0 M V30 36 H 1.414609 7.099576 -0.504691 0 M V30 37 H 0.873886 4.902167 0.404034 0 M V30 38 H 2.488576 4.433909 0.942976 0 M V30 39 H 0.780992 3.018433 -1.167506 0 M V30 40 H 1.206885 2.411617 0.438428 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 14 M V30 9 1 5 6 M V30 10 1 5 27 M V30 11 1 6 7 M V30 12 1 6 15 M V30 13 1 7 8 M V30 14 1 8 9 M V30 15 1 8 14 M V30 16 1 9 10 M V30 17 1 9 29 M V30 18 1 10 11 M V30 19 1 10 30 M V30 20 1 11 12 M V30 21 1 11 13 M V30 22 1 13 14 M V30 23 1 13 31 M V30 24 1 15 16 M V30 25 1 15 25 M V30 26 1 16 17 M V30 27 1 16 32 M V30 28 1 17 18 M V30 29 1 17 33 M V30 30 1 18 19 M V30 31 1 18 24 M V30 32 1 19 20 M V30 33 1 19 23 M V30 34 1 20 21 M V30 35 1 21 22 M V30 36 1 21 34 M V30 37 1 22 23 M V30 38 1 22 35 M V30 39 1 24 25 M V30 40 1 24 36 M V30 41 1 25 26 M V30 42 1 26 27 M V30 43 1 26 37 M V30 44 1 26 38 M V30 45 1 27 39 M V30 46 1 27 40 M V30 END BOND M V30 END CTAB M END [\V3000]

e40865e03c9085b930d29dae09b31b56920db85a048ac556e1a9c7e828e379c8

[H]OC1([H])C([H])([H])C(O)C2(OS1(O)O)C([H])C([H])C(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])C2[H].[K]

[XYZ] 34 K1 H15 C12 S1 O5 C 2.940 0.367 1.223 C 3.431 0.029 -0.183 C 2.222 -0.271 -1.052 C 4.228 1.199 -0.717 C 4.043 1.836 -1.977 C 4.564 3.072 -2.220 C 4.965 3.851 -0.989 C 3.677 4.193 -0.215 O 2.577 4.002 -0.651 C 3.926 4.766 1.150 C 4.582 6.127 1.027 O 5.069 6.539 2.281 S 6.023 5.955 -0.114 O 6.998 5.321 0.774 O 5.597 5.069 -1.301 O 6.384 7.219 -0.700 C 5.832 2.917 -0.173 C 5.356 1.665 0.020 K 3.280 2.585 2.800 H 2.360 -0.467 1.630 H 2.301 1.267 1.167 H 3.788 0.583 1.890 H 4.055 -0.869 -0.106 H 1.610 0.632 -1.125 H 1.632 -1.067 -0.598 H 2.524 -0.580 -2.051 H 3.547 1.284 -2.771 H 4.616 3.521 -3.202 H 4.638 4.112 1.680 H 2.981 4.825 1.724 H 3.882 6.878 0.658 H 5.967 6.175 2.329 H 6.788 3.270 0.194 H 5.854 0.969 0.703[\XYZ]

[V2000] ChemNLP 3D 34 34 0 0 0 0 0 0 0 0999 V2000 2.9396 0.3665 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 0.0292 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 -0.2714 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 1.1993 -0.7172 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0425 1.8357 -1.9772 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5640 3.0720 -2.2198 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9652 3.8513 -0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6767 4.1926 -0.2152 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5765 4.0019 -0.6507 O 0 0 0 0 0 1 0 0 0 0 0 0 3.9263 4.7665 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5821 6.1265 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0692 6.5391 2.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0232 5.9546 -0.1137 S 0 0 0 0 0 4 0 0 0 0 0 0 6.9977 5.3211 0.7739 O 0 0 0 0 0 1 0 0 0 0 0 0 5.5969 5.0689 -1.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3843 7.2187 -0.6999 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8319 2.9171 -0.1727 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3564 1.6652 0.0199 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2803 2.5854 2.8003 K 0 0 0 0 0 15 0 0 0 0 0 0 2.3603 -0.4669 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3012 1.2670 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7878 0.5832 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 -0.8691 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6097 0.6321 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6315 -1.0669 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 -0.5795 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5473 1.2842 -2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 3.5211 -3.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6383 4.1125 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9809 4.8250 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8825 6.8779 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9669 6.1752 2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7878 3.2702 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 0.9694 0.7032 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 23 1 0 3 24 1 0 3 25 1 0 3 26 1 0 4 5 1 0 4 18 1 0 5 6 1 0 5 27 1 0 6 7 1 0 6 28 1 0 7 8 1 0 7 15 1 0 7 17 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 29 1 0 10 30 1 0 11 12 1 0 11 13 1 0 11 31 1 0 12 32 1 0 13 14 1 0 13 15 1 0 13 16 1 0 17 18 1 0 17 33 1 0 18 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 2.939605 0.366533 1.222796 0 M V30 2 C 3.430844 0.029241 -0.183084 0 M V30 3 C 2.222014 -0.271355 -1.052380 0 M V30 4 C 4.227953 1.199303 -0.717156 0 VAL=3 M V30 5 C 4.042520 1.835655 -1.977233 0 VAL=3 M V30 6 C 4.564049 3.071962 -2.219830 0 VAL=3 M V30 7 C 4.965163 3.851253 -0.988655 0 M V30 8 C 3.676705 4.192608 -0.215238 0 VAL=3 M V30 9 O 2.576536 4.001861 -0.650667 0 VAL=1 M V30 10 C 3.926285 4.766496 1.149598 0 M V30 11 C 4.582112 6.126512 1.026851 0 M V30 12 O 5.069228 6.539059 2.280528 0 M V30 13 S 6.023157 5.954592 -0.113730 0 VAL=4 M V30 14 O 6.997731 5.321130 0.773858 0 VAL=1 M V30 15 O 5.596931 5.068868 -1.300548 0 M V30 16 O 6.384275 7.218678 -0.699946 0 VAL=1 M V30 17 C 5.831890 2.917149 -0.172657 0 VAL=3 M V30 18 C 5.356426 1.665172 0.019908 0 VAL=3 M V30 19 K 3.280295 2.585357 2.800274 0 VAL=-1 M V30 20 H 2.360322 -0.466908 1.630473 0 M V30 21 H 2.301170 1.266967 1.166920 0 M V30 22 H 3.787790 0.583247 1.889881 0 M V30 23 H 4.054961 -0.869104 -0.106277 0 M V30 24 H 1.609694 0.632065 -1.125048 0 M V30 25 H 1.631514 -1.066888 -0.598397 0 M V30 26 H 2.524312 -0.579517 -2.051168 0 M V30 27 H 3.547259 1.284200 -2.771283 0 M V30 28 H 4.615813 3.521059 -3.202304 0 M V30 29 H 4.638330 4.112484 1.679633 0 M V30 30 H 2.980872 4.824981 1.724054 0 M V30 31 H 3.882495 6.877863 0.657637 0 M V30 32 H 5.966913 6.175245 2.329398 0 M V30 33 H 6.787756 3.270229 0.193675 0 M V30 34 H 5.854179 0.969409 0.703217 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 23 M V30 8 1 3 24 M V30 9 1 3 25 M V30 10 1 3 26 M V30 11 1 4 5 M V30 12 1 4 18 M V30 13 1 5 6 M V30 14 1 5 27 M V30 15 1 6 7 M V30 16 1 6 28 M V30 17 1 7 8 M V30 18 1 7 15 M V30 19 1 7 17 M V30 20 1 8 9 M V30 21 1 8 10 M V30 22 1 10 11 M V30 23 1 10 29 M V30 24 1 10 30 M V30 25 1 11 12 M V30 26 1 11 13 M V30 27 1 11 31 M V30 28 1 12 32 M V30 29 1 13 14 M V30 30 1 13 15 M V30 31 1 13 16 M V30 32 1 17 18 M V30 33 1 17 33 M V30 34 1 18 34 M V30 END BOND M V30 END CTAB M END [\V3000]

6606d31e6d06ecf352c682d542a5b85fee6107ac2ad41cdda47fddadf9ba4c54

[H]C1NC([H])C(C2C([H])C([H])C(C3NC4C([H])C([H])C(F)C([H])C4C(C(O)O)C3C([H])([H])[H])C([H])C2[H])C([H])C1[H].[Li]

[XYZ] 42 Li1 H14 C22 N2 O2 F1 C 0.979 -0.002 1.144 C 2.351 0.003 0.527 C 3.010 -1.216 0.206 C 2.354 -2.537 0.340 C 1.143 -2.824 -0.292 C 0.574 -4.082 -0.179 C 1.196 -5.081 0.572 C 0.570 -6.407 0.716 C -0.067 -7.036 -0.355 C -0.652 -8.275 -0.151 C -0.585 -8.852 1.108 N 0.022 -8.260 2.135 C 0.582 -7.072 1.944 C 2.418 -4.797 1.187 C 2.994 -3.545 1.061 N 4.250 -1.259 -0.232 C 4.934 -0.111 -0.434 C 6.265 -0.209 -0.900 C 7.004 0.920 -1.133 C 6.406 2.167 -0.901 F 7.143 3.261 -1.127 C 5.122 2.316 -0.456 C 4.343 1.162 -0.211 C 3.014 1.190 0.290 C 2.326 2.521 0.533 O 2.357 3.388 -0.375 O 1.732 2.718 1.621 Li 1.293 4.241 0.787 H 0.605 -1.015 1.278 H 0.269 0.552 0.523 H 1.014 0.476 2.126 H 0.656 -2.068 -0.899 H -0.373 -4.285 -0.668 H -0.088 -6.572 -1.335 H -1.153 -8.790 -0.963 H -1.035 -9.821 1.306 H 1.048 -6.616 2.813 H 2.933 -5.571 1.746 H 3.948 -3.334 1.533 H 6.680 -1.197 -1.065 H 8.026 0.873 -1.488 H 4.719 3.310 -0.297[\XYZ]

[V2000] ChemNLP 3D 42 44 0 0 0 0 0 0 0 0999 V2000 0.9788 -0.0018 1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 0.0027 0.5271 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0101 -1.2164 0.2056 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3537 -2.5374 0.3403 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1431 -2.8238 -0.2923 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5742 -4.0816 -0.1794 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1958 -5.0814 0.5722 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5696 -6.4074 0.7159 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0675 -7.0355 -0.3546 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6523 -8.2753 -0.1513 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5854 -8.8523 1.1083 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0218 -8.2603 2.1347 N 0 0 0 0 0 2 0 0 0 0 0 0 0.5817 -7.0724 1.9438 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4178 -4.7973 1.1869 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9944 -3.5451 1.0614 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2500 -1.2588 -0.2318 N 0 0 0 0 0 2 0 0 0 0 0 0 4.9342 -0.1110 -0.4340 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2653 -0.2094 -0.8998 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0044 0.9201 -1.1333 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4061 2.1667 -0.9013 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1431 3.2606 -1.1272 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1224 2.3157 -0.4556 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3428 1.1619 -0.2115 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0144 1.1897 0.2898 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3260 2.5214 0.5331 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3568 3.3879 -0.3748 O 0 0 0 0 0 1 0 0 0 0 0 0 1.7325 2.7184 1.6214 O 0 0 0 0 0 1 0 0 0 0 0 0 1.2925 4.2415 0.7870 Li 0 0 0 0 0 15 0 0 0 0 0 0 0.6051 -1.0154 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2692 0.5519 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 0.4757 2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 -2.0676 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3729 -4.2852 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0882 -6.5717 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 -8.7897 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0345 -9.8206 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0476 -6.6158 2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 -5.5706 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 -3.3343 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6797 -1.1966 -1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0263 0.8733 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7194 3.3100 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 34 1 0 10 11 1 0 10 35 1 0 11 12 1 0 11 36 1 0 12 13 1 0 13 37 1 0 14 15 1 0 14 38 1 0 15 39 1 0 16 17 1 0 17 18 1 0 17 23 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 42 1 0 23 24 1 0 24 25 1 0 25 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 42 44 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.978847 -0.001793 1.143641 0 M V30 2 C 2.351038 0.002708 0.527110 0 VAL=3 M V30 3 C 3.010053 -1.216370 0.205580 0 VAL=3 M V30 4 C 2.353706 -2.537383 0.340287 0 VAL=3 M V30 5 C 1.143072 -2.823758 -0.292256 0 VAL=3 M V30 6 C 0.574173 -4.081621 -0.179415 0 VAL=3 M V30 7 C 1.195788 -5.081359 0.572158 0 VAL=3 M V30 8 C 0.569619 -6.407422 0.715869 0 VAL=3 M V30 9 C -0.067466 -7.035546 -0.354640 0 VAL=3 M V30 10 C -0.652256 -8.275346 -0.151325 0 VAL=3 M V30 11 C -0.585392 -8.852309 1.108294 0 VAL=3 M V30 12 N 0.021764 -8.260322 2.134729 0 VAL=2 M V30 13 C 0.581690 -7.072423 1.943773 0 VAL=3 M V30 14 C 2.417787 -4.797251 1.186935 0 VAL=3 M V30 15 C 2.994390 -3.545133 1.061418 0 VAL=3 M V30 16 N 4.249964 -1.258761 -0.231844 0 VAL=2 M V30 17 C 4.934208 -0.110989 -0.433986 0 VAL=3 M V30 18 C 6.265290 -0.209390 -0.899838 0 VAL=3 M V30 19 C 7.004405 0.920068 -1.133348 0 VAL=3 M V30 20 C 6.406081 2.166711 -0.901265 0 VAL=3 M V30 21 F 7.143136 3.260594 -1.127247 0 M V30 22 C 5.122449 2.315718 -0.455580 0 VAL=3 M V30 23 C 4.342826 1.161861 -0.211463 0 VAL=3 M V30 24 C 3.014379 1.189664 0.289773 0 VAL=3 M V30 25 C 2.325993 2.521419 0.533079 0 VAL=3 M V30 26 O 2.356781 3.387937 -0.374760 0 VAL=1 M V30 27 O 1.732475 2.718421 1.621366 0 VAL=1 M V30 28 Li 1.292544 4.241498 0.787047 0 VAL=-1 M V30 29 H 0.605059 -1.015435 1.278219 0 M V30 30 H 0.269183 0.551918 0.523281 0 M V30 31 H 1.013537 0.475675 2.125616 0 M V30 32 H 0.656022 -2.067559 -0.898763 0 M V30 33 H -0.372885 -4.285196 -0.667773 0 M V30 34 H -0.088163 -6.571740 -1.335256 0 M V30 35 H -1.153446 -8.789719 -0.963100 0 M V30 36 H -1.034507 -9.820607 1.305521 0 M V30 37 H 1.047594 -6.615830 2.813064 0 M V30 38 H 2.933369 -5.570581 1.746416 0 M V30 39 H 3.948106 -3.334327 1.532607 0 M V30 40 H 6.679666 -1.196631 -1.065156 0 M V30 41 H 8.026339 0.873321 -1.488040 0 M V30 42 H 4.719384 3.309990 -0.296727 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 1 30 M V30 4 1 1 31 M V30 5 1 2 3 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 16 M V30 9 1 4 5 M V30 10 1 4 15 M V30 11 1 5 6 M V30 12 1 5 32 M V30 13 1 6 7 M V30 14 1 6 33 M V30 15 1 7 8 M V30 16 1 7 14 M V30 17 1 8 9 M V30 18 1 8 13 M V30 19 1 9 10 M V30 20 1 9 34 M V30 21 1 10 11 M V30 22 1 10 35 M V30 23 1 11 12 M V30 24 1 11 36 M V30 25 1 12 13 M V30 26 1 13 37 M V30 27 1 14 15 M V30 28 1 14 38 M V30 29 1 15 39 M V30 30 1 16 17 M V30 31 1 17 18 M V30 32 1 17 23 M V30 33 1 18 19 M V30 34 1 18 40 M V30 35 1 19 20 M V30 36 1 19 41 M V30 37 1 20 21 M V30 38 1 20 22 M V30 39 1 22 23 M V30 40 1 22 42 M V30 41 1 23 24 M V30 42 1 24 25 M V30 43 1 25 26 M V30 44 1 25 27 M V30 END BOND M V30 END CTAB M END [\V3000]

a2aa7cf479f9535d2e2d2cd183708a1a49ed0d427684f6baa9343f79fca20dce

[H]C1NC([H])C(C2C([H])C([H])C(C3NC4C([H])C([H])C(F)C([H])C4C(C(O)O)C3C([H])([H])[H])C([H])C2[H])C([H])C1[H].[Li]

[XYZ] 42 Li1 H14 C22 N2 O2 F1 C 0.963 0.007 1.108 C 2.335 0.005 0.492 C 2.997 -1.215 0.180 C 2.347 -2.538 0.324 C 1.143 -2.842 -0.312 C 0.580 -4.101 -0.179 C 1.205 -5.085 0.589 C 0.594 -6.417 0.747 C 1.363 -7.580 0.712 C 0.733 -8.804 0.872 C -0.641 -8.834 1.058 N -1.382 -7.728 1.096 C -0.781 -6.554 0.945 C 2.423 -4.784 1.204 C 2.990 -3.529 1.066 N 4.245 -1.257 -0.234 C 4.931 -0.110 -0.436 C 6.269 -0.212 -0.882 C 7.008 0.917 -1.115 C 6.406 2.165 -0.899 F 7.148 3.256 -1.120 C 5.117 2.317 -0.470 C 4.336 1.163 -0.228 C 3.003 1.191 0.263 C 2.321 2.522 0.529 O 2.341 3.402 -0.366 O 1.748 2.705 1.631 Li 1.334 4.259 0.846 H 0.558 -1.000 1.195 H 0.271 0.616 0.521 H 1.017 0.435 2.112 H 0.663 -2.103 -0.943 H -0.345 -4.329 -0.697 H 2.433 -7.529 0.538 H 1.301 -9.727 0.845 H -1.172 -9.774 1.178 H -1.420 -5.677 1.005 H 2.921 -5.534 1.809 H 3.936 -3.301 1.545 H 6.688 -1.200 -1.032 H 8.034 0.870 -1.457 H 4.713 3.313 -0.323[\XYZ]

[V2000] ChemNLP 3D 42 44 0 0 0 0 0 0 0 0999 V2000 0.9631 0.0073 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 0.0052 0.4917 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9971 -1.2147 0.1802 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3473 -2.5377 0.3245 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1434 -2.8423 -0.3116 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5798 -4.1009 -0.1790 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2054 -5.0852 0.5893 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5941 -6.4169 0.7466 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3630 -7.5804 0.7119 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7330 -8.8044 0.8717 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6410 -8.8337 1.0581 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3817 -7.7278 1.0960 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.7814 -6.5537 0.9454 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4233 -4.7842 1.2041 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9902 -3.5291 1.0664 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2447 -1.2571 -0.2337 N 0 0 0 0 0 2 0 0 0 0 0 0 4.9307 -0.1105 -0.4356 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2685 -0.2117 -0.8816 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0085 0.9170 -1.1153 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4063 2.1646 -0.8986 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1480 3.2564 -1.1197 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 2.3167 -0.4703 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3355 1.1634 -0.2281 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0034 1.1912 0.2627 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3212 2.5221 0.5292 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3413 3.4017 -0.3655 O 0 0 0 0 0 1 0 0 0 0 0 0 1.7478 2.7053 1.6312 O 0 0 0 0 0 1 0 0 0 0 0 0 1.3337 4.2587 0.8458 Li 0 0 0 0 0 15 0 0 0 0 0 0 0.5583 -0.9996 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 0.6156 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0171 0.4352 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 -2.1032 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 -4.3293 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4332 -7.5291 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3005 -9.7267 0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 -9.7738 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4202 -5.6767 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9214 -5.5345 1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9365 -3.3014 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -1.2000 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0344 0.8704 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7126 3.3126 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 34 1 0 10 11 1 0 10 35 1 0 11 12 1 0 11 36 1 0 12 13 1 0 13 37 1 0 14 15 1 0 14 38 1 0 15 39 1 0 16 17 1 0 17 18 1 0 17 23 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 42 1 0 23 24 1 0 24 25 1 0 25 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 42 44 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.963102 0.007322 1.108414 0 M V30 2 C 2.335265 0.005185 0.491720 0 VAL=3 M V30 3 C 2.997086 -1.214743 0.180157 0 VAL=3 M V30 4 C 2.347317 -2.537708 0.324497 0 VAL=3 M V30 5 C 1.143375 -2.842349 -0.311621 0 VAL=3 M V30 6 C 0.579788 -4.100888 -0.178974 0 VAL=3 M V30 7 C 1.205358 -5.085176 0.589347 0 VAL=3 M V30 8 C 0.594103 -6.416853 0.746587 0 VAL=3 M V30 9 C 1.363031 -7.580410 0.711911 0 VAL=3 M V30 10 C 0.732964 -8.804357 0.871655 0 VAL=3 M V30 11 C -0.641011 -8.833673 1.058064 0 VAL=3 M V30 12 N -1.381712 -7.727775 1.095997 0 VAL=2 M V30 13 C -0.781440 -6.553652 0.945442 0 VAL=3 M V30 14 C 2.423337 -4.784185 1.204084 0 VAL=3 M V30 15 C 2.990206 -3.529119 1.066370 0 VAL=3 M V30 16 N 4.244712 -1.257088 -0.233748 0 VAL=2 M V30 17 C 4.930688 -0.110492 -0.435588 0 VAL=3 M V30 18 C 6.268544 -0.211747 -0.881627 0 VAL=3 M V30 19 C 7.008456 0.917021 -1.115262 0 VAL=3 M V30 20 C 6.406314 2.164636 -0.898594 0 VAL=3 M V30 21 F 7.147970 3.256435 -1.119706 0 M V30 22 C 5.116985 2.316722 -0.470332 0 VAL=3 M V30 23 C 4.335532 1.163431 -0.228121 0 VAL=3 M V30 24 C 3.003371 1.191171 0.262716 0 VAL=3 M V30 25 C 2.321191 2.522056 0.529231 0 VAL=3 M V30 26 O 2.341319 3.401650 -0.365512 0 VAL=1 M V30 27 O 1.747833 2.705332 1.631161 0 VAL=1 M V30 28 Li 1.333656 4.258675 0.845822 0 VAL=-1 M V30 29 H 0.558280 -0.999636 1.194830 0 M V30 30 H 0.270668 0.615632 0.521291 0 M V30 31 H 1.017149 0.435189 2.112026 0 M V30 32 H 0.662820 -2.103214 -0.943147 0 M V30 33 H -0.345272 -4.329272 -0.697337 0 M V30 34 H 2.433239 -7.529087 0.538211 0 M V30 35 H 1.300548 -9.726693 0.844753 0 M V30 36 H -1.171904 -9.773797 1.177626 0 M V30 37 H -1.420225 -5.676691 1.005417 0 M V30 38 H 2.921350 -5.534487 1.808626 0 M V30 39 H 3.936476 -3.301434 1.544924 0 M V30 40 H 6.687516 -1.200033 -1.031780 0 M V30 41 H 8.034427 0.870397 -1.457338 0 M V30 42 H 4.712550 3.312615 -0.322739 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 1 30 M V30 4 1 1 31 M V30 5 1 2 3 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 16 M V30 9 1 4 5 M V30 10 1 4 15 M V30 11 1 5 6 M V30 12 1 5 32 M V30 13 1 6 7 M V30 14 1 6 33 M V30 15 1 7 8 M V30 16 1 7 14 M V30 17 1 8 9 M V30 18 1 8 13 M V30 19 1 9 10 M V30 20 1 9 34 M V30 21 1 10 11 M V30 22 1 10 35 M V30 23 1 11 12 M V30 24 1 11 36 M V30 25 1 12 13 M V30 26 1 13 37 M V30 27 1 14 15 M V30 28 1 14 38 M V30 29 1 15 39 M V30 30 1 16 17 M V30 31 1 17 18 M V30 32 1 17 23 M V30 33 1 18 19 M V30 34 1 18 40 M V30 35 1 19 20 M V30 36 1 19 41 M V30 37 1 20 21 M V30 38 1 20 22 M V30 39 1 22 23 M V30 40 1 22 42 M V30 41 1 23 24 M V30 42 1 24 25 M V30 43 1 25 26 M V30 44 1 25 27 M V30 END BOND M V30 END CTAB M END [\V3000]

5e437054c53464cca47e2dde47fabe6550abff16c52d2302b6341f3bf6f60a34

[H]C1NC([H])C(C2C([H])C([H])C(C3NC4C([H])C([H])C(F)C([H])C4C(C(O)O[Li])C3C([H])([H])[H])C([H])C2[H])C([H])C1[H]

[XYZ] 42 Li1 H14 C22 N2 O2 F1 C 1.020 0.148 1.102 C 2.405 0.137 0.497 C 3.017 -1.113 0.201 C 2.321 -2.410 0.343 C 1.044 -2.659 -0.165 C 0.473 -3.912 -0.037 C 1.157 -4.956 0.594 C 0.532 -6.281 0.736 C -0.813 -6.409 1.075 C -1.352 -7.676 1.204 C -0.539 -8.778 0.987 N 0.746 -8.664 0.659 C 1.267 -7.449 0.536 C 2.441 -4.707 1.084 C 3.019 -3.459 0.951 N 4.271 -1.208 -0.185 C 5.009 -0.095 -0.384 C 6.349 -0.250 -0.802 C 7.125 0.850 -1.051 C 6.554 2.120 -0.901 F 7.325 3.179 -1.174 C 5.264 2.324 -0.496 C 4.456 1.202 -0.200 C 3.124 1.297 0.284 C 2.515 2.673 0.604 O 3.164 3.500 1.218 O 1.308 2.802 0.198 Li -0.125 2.114 0.546 H 0.825 -0.774 1.653 H 0.246 0.259 0.317 H 0.890 0.997 1.794 H 0.507 -1.878 -0.692 H -0.509 -4.091 -0.458 H -1.419 -5.529 1.256 H -2.394 -7.808 1.472 H -0.925 -9.788 1.083 H 2.316 -7.408 0.249 H 2.987 -5.498 1.584 H 4.017 -3.273 1.334 H 6.741 -1.254 -0.916 H 8.156 0.763 -1.363 H 4.875 3.328 -0.385[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 1.0203 0.1479 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 0.1372 0.4972 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0171 -1.1129 0.2014 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3214 -2.4105 0.3428 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0445 -2.6589 -0.1649 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4732 -3.9123 -0.0366 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1567 -4.9558 0.5943 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5317 -6.2806 0.7364 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8131 -6.4087 1.0749 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3524 -7.6764 1.2037 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5390 -8.7780 0.9871 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7457 -8.6638 0.6591 N 0 0 0 0 0 2 0 0 0 0 0 0 1.2665 -7.4493 0.5364 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4415 -4.7068 1.0842 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0187 -3.4586 0.9512 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2706 -1.2083 -0.1855 N 0 0 0 0 0 2 0 0 0 0 0 0 5.0088 -0.0948 -0.3835 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3493 -0.2503 -0.8019 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1252 0.8500 -1.0511 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5543 2.1203 -0.9006 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3245 3.1787 -1.1743 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 2.3235 -0.4960 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4558 1.2022 -0.2001 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1244 1.2975 0.2837 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5153 2.6727 0.6039 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1645 3.4996 1.2176 O 0 0 0 0 0 1 0 0 0 0 0 0 1.3080 2.8022 0.1976 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1248 2.1135 0.5455 Li 0 0 0 0 0 1 0 0 0 0 0 0 0.8253 -0.7742 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2464 0.2590 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 0.9965 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 -1.8782 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5087 -4.0907 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 -5.5287 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3942 -7.8084 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9247 -9.7881 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 -7.4076 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9873 -5.4977 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0168 -3.2730 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7407 -1.2542 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1560 0.7629 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8754 3.3284 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 34 1 0 10 11 1 0 10 35 1 0 11 12 1 0 11 36 1 0 12 13 1 0 13 37 1 0 14 15 1 0 14 38 1 0 15 39 1 0 16 17 1 0 17 18 1 0 17 23 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 42 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 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 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.020309 0.147860 1.101949 0 M V30 2 C 2.404544 0.137179 0.497161 0 VAL=3 M V30 3 C 3.017112 -1.112925 0.201393 0 VAL=3 M V30 4 C 2.321428 -2.410464 0.342849 0 VAL=3 M V30 5 C 1.044474 -2.658899 -0.164892 0 VAL=3 M V30 6 C 0.473225 -3.912336 -0.036631 0 VAL=3 M V30 7 C 1.156676 -4.955771 0.594268 0 VAL=3 M V30 8 C 0.531693 -6.280588 0.736400 0 VAL=3 M V30 9 C -0.813118 -6.408691 1.074865 0 VAL=3 M V30 10 C -1.352367 -7.676366 1.203654 0 VAL=3 M V30 11 C -0.539017 -8.778008 0.987124 0 VAL=3 M V30 12 N 0.745698 -8.663838 0.659054 0 VAL=2 M V30 13 C 1.266541 -7.449299 0.536353 0 VAL=3 M V30 14 C 2.441469 -4.706764 1.084167 0 VAL=3 M V30 15 C 3.018705 -3.458623 0.951215 0 VAL=3 M V30 16 N 4.270646 -1.208277 -0.185470 0 VAL=2 M V30 17 C 5.008760 -0.094819 -0.383532 0 VAL=3 M V30 18 C 6.349315 -0.250261 -0.801938 0 VAL=3 M V30 19 C 7.125177 0.849998 -1.051055 0 VAL=3 M V30 20 C 6.554263 2.120303 -0.900643 0 VAL=3 M V30 21 F 7.324537 3.178656 -1.174334 0 M V30 22 C 5.264046 2.323542 -0.496041 0 VAL=3 M V30 23 C 4.455807 1.202248 -0.200090 0 VAL=3 M V30 24 C 3.124416 1.297463 0.283683 0 VAL=3 M V30 25 C 2.515275 2.672740 0.603863 0 VAL=3 M V30 26 O 3.164484 3.499620 1.217624 0 VAL=1 M V30 27 O 1.308022 2.802228 0.197559 0 M V30 28 Li -0.124777 2.113513 0.545533 0 VAL=1 M V30 29 H 0.825348 -0.774231 1.652705 0 M V30 30 H 0.246364 0.258999 0.316578 0 M V30 31 H 0.889510 0.996545 1.793674 0 M V30 32 H 0.507125 -1.878238 -0.692206 0 M V30 33 H -0.508680 -4.090728 -0.458001 0 M V30 34 H -1.418600 -5.528698 1.256148 0 M V30 35 H -2.394213 -7.808376 1.472064 0 M V30 36 H -0.924676 -9.788136 1.082801 0 M V30 37 H 2.315812 -7.407621 0.248563 0 M V30 38 H 2.987328 -5.497671 1.584349 0 M V30 39 H 4.016802 -3.272969 1.334240 0 M V30 40 H 6.740666 -1.254187 -0.915801 0 M V30 41 H 8.156002 0.762884 -1.362834 0 M V30 42 H 4.875378 3.328400 -0.385034 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 1 30 M V30 4 1 1 31 M V30 5 1 2 3 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 16 M V30 9 1 4 5 M V30 10 1 4 15 M V30 11 1 5 6 M V30 12 1 5 32 M V30 13 1 6 7 M V30 14 1 6 33 M V30 15 1 7 8 M V30 16 1 7 14 M V30 17 1 8 9 M V30 18 1 8 13 M V30 19 1 9 10 M V30 20 1 9 34 M V30 21 1 10 11 M V30 22 1 10 35 M V30 23 1 11 12 M V30 24 1 11 36 M V30 25 1 12 13 M V30 26 1 13 37 M V30 27 1 14 15 M V30 28 1 14 38 M V30 29 1 15 39 M V30 30 1 16 17 M V30 31 1 17 18 M V30 32 1 17 23 M V30 33 1 18 19 M V30 34 1 18 40 M V30 35 1 19 20 M V30 36 1 19 41 M V30 37 1 20 21 M V30 38 1 20 22 M V30 39 1 22 23 M V30 40 1 22 42 M V30 41 1 23 24 M V30 42 1 24 25 M V30 43 1 25 26 M V30 44 1 25 27 M V30 45 1 27 28 M V30 END BOND M V30 END CTAB M END [\V3000]

56f12f7707eff82863780d42ad179c69b7e8397ea244df4efa5a47311be2c9fe

[H]C1NC([H])C(C2C([H])C([H])C(C3NC4C([H])C([H])C(F)C([H])C4C(C(O)O[Li])C3C([H])([H])[H])C([H])C2[H])C([H])C1[H]

[XYZ] 42 Li1 H14 C22 N2 O2 F1 C 1.038 0.144 1.124 C 2.421 0.126 0.514 C 3.034 -1.121 0.209 C 2.347 -2.424 0.344 C 1.061 -2.663 -0.145 C 0.488 -3.919 -0.026 C 1.184 -4.969 0.581 C 0.561 -6.296 0.725 C 1.288 -7.471 0.540 C 0.641 -8.686 0.697 C -0.706 -8.695 1.028 N -1.405 -7.578 1.210 C -0.789 -6.412 1.063 C 2.481 -4.732 1.046 C 3.057 -3.482 0.921 N 4.284 -1.212 -0.190 C 5.018 -0.094 -0.387 C 6.355 -0.243 -0.822 C 7.125 0.862 -1.074 C 6.556 2.130 -0.895 F 7.317 3.197 -1.164 C 5.273 2.327 -0.464 C 4.467 1.200 -0.185 C 3.134 1.288 0.298 C 2.514 2.666 0.593 O 3.153 3.503 1.204 O 1.312 2.785 0.167 Li -0.134 2.088 0.512 H 0.830 -0.784 1.657 H 0.264 0.276 0.341 H 0.923 0.986 1.826 H 0.516 -1.877 -0.659 H -0.503 -4.091 -0.432 H 2.334 -7.438 0.258 H 1.175 -9.619 0.554 H -1.248 -9.628 1.151 H -1.391 -5.523 1.242 H 3.036 -5.532 1.524 H 4.066 -3.305 1.279 H 6.747 -1.245 -0.952 H 8.152 0.779 -1.409 H 4.890 3.331 -0.330[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 1.0380 0.1440 1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4212 0.1261 0.5137 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0340 -1.1207 0.2095 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3471 -2.4239 0.3444 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0605 -2.6626 -0.1452 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4885 -3.9190 -0.0259 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1838 -4.9689 0.5810 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5609 -6.2959 0.7247 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2882 -7.4715 0.5404 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6411 -8.6860 0.6971 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7056 -8.6954 1.0278 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4046 -7.5778 1.2096 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.7893 -6.4121 1.0626 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4808 -4.7324 1.0461 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0572 -3.4816 0.9210 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2845 -1.2119 -0.1898 N 0 0 0 0 0 2 0 0 0 0 0 0 5.0179 -0.0941 -0.3868 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3547 -0.2430 -0.8223 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1253 0.8621 -1.0739 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5563 2.1303 -0.8950 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3171 3.1966 -1.1641 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2735 2.3274 -0.4639 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4668 1.1996 -0.1851 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1341 1.2882 0.2984 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5140 2.6658 0.5933 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1530 3.5028 1.2036 O 0 0 0 0 0 1 0 0 0 0 0 0 1.3124 2.7852 0.1669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 2.0880 0.5124 Li 0 0 0 0 0 1 0 0 0 0 0 0 0.8303 -0.7844 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2643 0.2762 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9231 0.9861 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5159 -1.8773 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 -4.0908 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 -7.4378 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 -9.6186 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2477 -9.6276 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 -5.5234 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 -5.5318 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0659 -3.3052 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7472 -1.2447 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1518 0.7786 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8903 3.3310 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 34 1 0 10 11 1 0 10 35 1 0 11 12 1 0 11 36 1 0 12 13 1 0 13 37 1 0 14 15 1 0 14 38 1 0 15 39 1 0 16 17 1 0 17 18 1 0 17 23 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 42 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 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 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.038030 0.144024 1.123547 0 M V30 2 C 2.421186 0.126124 0.513738 0 VAL=3 M V30 3 C 3.033992 -1.120728 0.209498 0 VAL=3 M V30 4 C 2.347114 -2.423932 0.344383 0 VAL=3 M V30 5 C 1.060517 -2.662571 -0.145192 0 VAL=3 M V30 6 C 0.488475 -3.918962 -0.025937 0 VAL=3 M V30 7 C 1.183827 -4.968857 0.580997 0 VAL=3 M V30 8 C 0.560854 -6.295949 0.724709 0 VAL=3 M V30 9 C 1.288247 -7.471474 0.540436 0 VAL=3 M V30 10 C 0.641126 -8.685977 0.697078 0 VAL=3 M V30 11 C -0.705589 -8.695422 1.027811 0 VAL=3 M V30 12 N -1.404605 -7.577781 1.209590 0 VAL=2 M V30 13 C -0.789315 -6.412129 1.062553 0 VAL=3 M V30 14 C 2.480763 -4.732445 1.046066 0 VAL=3 M V30 15 C 3.057157 -3.481627 0.920974 0 VAL=3 M V30 16 N 4.284490 -1.211870 -0.189816 0 VAL=2 M V30 17 C 5.017910 -0.094099 -0.386752 0 VAL=3 M V30 18 C 6.354741 -0.242985 -0.822329 0 VAL=3 M V30 19 C 7.125272 0.862052 -1.073880 0 VAL=3 M V30 20 C 6.556300 2.130323 -0.895008 0 VAL=3 M V30 21 F 7.317149 3.196638 -1.164058 0 M V30 22 C 5.273454 2.327369 -0.463860 0 VAL=3 M V30 23 C 4.466797 1.199613 -0.185060 0 VAL=3 M V30 24 C 3.134130 1.288186 0.298422 0 VAL=3 M V30 25 C 2.513992 2.665847 0.593266 0 VAL=3 M V30 26 O 3.153040 3.502846 1.203584 0 VAL=1 M V30 27 O 1.312429 2.785241 0.166940 0 M V30 28 Li -0.134140 2.087963 0.512391 0 VAL=1 M V30 29 H 0.830285 -0.784420 1.657396 0 M V30 30 H 0.264314 0.276235 0.340565 0 M V30 31 H 0.923085 0.986055 1.826235 0 M V30 32 H 0.515851 -1.877336 -0.659233 0 M V30 33 H -0.502607 -4.090793 -0.432498 0 M V30 34 H 2.333999 -7.437803 0.257722 0 M V30 35 H 1.175158 -9.618585 0.554495 0 M V30 36 H -1.247736 -9.627590 1.150591 0 M V30 37 H -1.390780 -5.523440 1.241922 0 M V30 38 H 3.036169 -5.531789 1.524180 0 M V30 39 H 4.065886 -3.305224 1.278732 0 M V30 40 H 6.747156 -1.244658 -0.952489 0 M V30 41 H 8.151846 0.778571 -1.408932 0 M V30 42 H 4.890345 3.330969 -0.330099 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 1 30 M V30 4 1 1 31 M V30 5 1 2 3 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 16 M V30 9 1 4 5 M V30 10 1 4 15 M V30 11 1 5 6 M V30 12 1 5 32 M V30 13 1 6 7 M V30 14 1 6 33 M V30 15 1 7 8 M V30 16 1 7 14 M V30 17 1 8 9 M V30 18 1 8 13 M V30 19 1 9 10 M V30 20 1 9 34 M V30 21 1 10 11 M V30 22 1 10 35 M V30 23 1 11 12 M V30 24 1 11 36 M V30 25 1 12 13 M V30 26 1 13 37 M V30 27 1 14 15 M V30 28 1 14 38 M V30 29 1 15 39 M V30 30 1 16 17 M V30 31 1 17 18 M V30 32 1 17 23 M V30 33 1 18 19 M V30 34 1 18 40 M V30 35 1 19 20 M V30 36 1 19 41 M V30 37 1 20 21 M V30 38 1 20 22 M V30 39 1 22 23 M V30 40 1 22 42 M V30 41 1 23 24 M V30 42 1 24 25 M V30 43 1 25 26 M V30 44 1 25 27 M V30 45 1 27 28 M V30 END BOND M V30 END CTAB M END [\V3000]

abc98892295b715b676b04c5365bc2f25336280e0cb1dd98284691cad5f1d1aa

[H]C1NC([H])C(C2C([H])C([H])C(C3NC4C([H])C([H])C(F)C([H])C4C(C(O)O[Li])C3C([H])([H])[H])C([H])C2[H])C([H])C1[H]

[XYZ] 42 Li1 H14 C22 N2 O2 F1 C 1.038 0.157 1.121 C 2.419 0.126 0.507 C 3.033 -1.125 0.203 C 2.342 -2.423 0.331 C 1.026 -2.638 -0.081 C 0.445 -3.889 0.045 C 1.163 -4.964 0.575 C 0.529 -6.286 0.714 C -0.423 -6.734 -0.204 C -1.006 -7.976 -0.017 C -0.619 -8.743 1.072 N 0.291 -8.327 1.951 C 0.846 -7.134 1.780 C 2.489 -4.754 0.963 C 3.068 -3.505 0.836 N 4.287 -1.213 -0.189 C 5.022 -0.096 -0.380 C 6.363 -0.240 -0.806 C 7.135 0.866 -1.049 C 6.560 2.134 -0.872 F 7.324 3.201 -1.133 C 5.274 2.327 -0.455 C 4.470 1.198 -0.183 C 3.136 1.287 0.292 C 2.518 2.668 0.566 O 3.160 3.511 1.167 O 1.318 2.781 0.133 Li -0.131 2.110 0.538 H 0.835 -0.752 1.689 H 0.264 0.268 0.337 H 0.923 1.021 1.796 H 0.453 -1.839 -0.538 H -0.586 -4.024 -0.268 H -0.689 -6.127 -1.063 H -1.751 -8.343 -0.714 H -1.051 -9.725 1.250 H 1.569 -6.831 2.533 H 3.081 -5.577 1.346 H 4.100 -3.350 1.130 H 6.763 -1.238 -0.937 H 8.166 0.787 -1.377 H 4.882 3.328 -0.322[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 1.0376 0.1566 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 0.1256 0.5073 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0328 -1.1250 0.2026 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3424 -2.4232 0.3310 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0264 -2.6384 -0.0809 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4445 -3.8891 0.0454 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1629 -4.9641 0.5752 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5289 -6.2856 0.7142 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4225 -6.7336 -0.2043 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0062 -7.9758 -0.0166 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6195 -8.7429 1.0724 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2908 -8.3272 1.9514 N 0 0 0 0 0 2 0 0 0 0 0 0 0.8465 -7.1336 1.7796 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4892 -4.7538 0.9627 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0681 -3.5053 0.8360 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2875 -1.2131 -0.1893 N 0 0 0 0 0 2 0 0 0 0 0 0 5.0224 -0.0957 -0.3797 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3634 -0.2395 -0.8064 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1350 0.8656 -1.0489 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5603 2.1336 -0.8722 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3240 3.2015 -1.1334 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2737 2.3273 -0.4555 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4697 1.1977 -0.1833 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1360 1.2868 0.2923 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5177 2.6678 0.5658 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1596 3.5110 1.1670 O 0 0 0 0 0 1 0 0 0 0 0 0 1.3183 2.7814 0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1314 2.1105 0.5377 Li 0 0 0 0 0 1 0 0 0 0 0 0 0.8351 -0.7521 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2637 0.2678 0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 1.0212 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 -1.8389 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 -4.0238 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 -6.1273 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 -8.3434 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0513 -9.7245 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 -6.8311 2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0808 -5.5769 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 -3.3503 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7629 -1.2383 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1657 0.7873 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8823 3.3277 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 34 1 0 10 11 1 0 10 35 1 0 11 12 1 0 11 36 1 0 12 13 1 0 13 37 1 0 14 15 1 0 14 38 1 0 15 39 1 0 16 17 1 0 17 18 1 0 17 23 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 42 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 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 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.037571 0.156581 1.120675 0 M V30 2 C 2.419382 0.125564 0.507260 0 VAL=3 M V30 3 C 3.032755 -1.124983 0.202609 0 VAL=3 M V30 4 C 2.342393 -2.423199 0.331002 0 VAL=3 M V30 5 C 1.026410 -2.638386 -0.080885 0 VAL=3 M V30 6 C 0.444513 -3.889112 0.045402 0 VAL=3 M V30 7 C 1.162947 -4.964064 0.575159 0 VAL=3 M V30 8 C 0.528865 -6.285620 0.714214 0 VAL=3 M V30 9 C -0.422505 -6.733599 -0.204322 0 VAL=3 M V30 10 C -1.006176 -7.975765 -0.016610 0 VAL=3 M V30 11 C -0.619468 -8.742949 1.072416 0 VAL=3 M V30 12 N 0.290786 -8.327221 1.951434 0 VAL=2 M V30 13 C 0.846465 -7.133553 1.779561 0 VAL=3 M V30 14 C 2.489248 -4.753837 0.962681 0 VAL=3 M V30 15 C 3.068069 -3.505278 0.836009 0 VAL=3 M V30 16 N 4.287453 -1.213108 -0.189292 0 VAL=2 M V30 17 C 5.022405 -0.095698 -0.379734 0 VAL=3 M V30 18 C 6.363370 -0.239520 -0.806385 0 VAL=3 M V30 19 C 7.134954 0.865607 -1.048926 0 VAL=3 M V30 20 C 6.560314 2.133610 -0.872172 0 VAL=3 M V30 21 F 7.324023 3.201498 -1.133447 0 M V30 22 C 5.273680 2.327254 -0.455458 0 VAL=3 M V30 23 C 4.469696 1.197702 -0.183334 0 VAL=3 M V30 24 C 3.135983 1.286807 0.292338 0 VAL=3 M V30 25 C 2.517683 2.667770 0.565843 0 VAL=3 M V30 26 O 3.159551 3.511043 1.166968 0 VAL=1 M V30 27 O 1.318339 2.781395 0.133369 0 M V30 28 Li -0.131363 2.110484 0.537715 0 VAL=1 M V30 29 H 0.835146 -0.752071 1.689258 0 M V30 30 H 0.263729 0.267809 0.337157 0 M V30 31 H 0.923226 1.021182 1.795860 0 M V30 32 H 0.453209 -1.838896 -0.537900 0 M V30 33 H -0.586219 -4.023765 -0.267931 0 M V30 34 H -0.689100 -6.127341 -1.063484 0 M V30 35 H -1.750530 -8.343383 -0.714184 0 M V30 36 H -1.051300 -9.724505 1.249641 0 M V30 37 H 1.569268 -6.831134 2.532778 0 M V30 38 H 3.080807 -5.576918 1.346013 0 M V30 39 H 4.100470 -3.350297 1.130017 0 M V30 40 H 6.762948 -1.238320 -0.937335 0 M V30 41 H 8.165691 0.787302 -1.377071 0 M V30 42 H 4.882295 3.327704 -0.321845 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 1 30 M V30 4 1 1 31 M V30 5 1 2 3 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 16 M V30 9 1 4 5 M V30 10 1 4 15 M V30 11 1 5 6 M V30 12 1 5 32 M V30 13 1 6 7 M V30 14 1 6 33 M V30 15 1 7 8 M V30 16 1 7 14 M V30 17 1 8 9 M V30 18 1 8 13 M V30 19 1 9 10 M V30 20 1 9 34 M V30 21 1 10 11 M V30 22 1 10 35 M V30 23 1 11 12 M V30 24 1 11 36 M V30 25 1 12 13 M V30 26 1 13 37 M V30 27 1 14 15 M V30 28 1 14 38 M V30 29 1 15 39 M V30 30 1 16 17 M V30 31 1 17 18 M V30 32 1 17 23 M V30 33 1 18 19 M V30 34 1 18 40 M V30 35 1 19 20 M V30 36 1 19 41 M V30 37 1 20 21 M V30 38 1 20 22 M V30 39 1 22 23 M V30 40 1 22 42 M V30 41 1 23 24 M V30 42 1 24 25 M V30 43 1 25 26 M V30 44 1 25 27 M V30 45 1 27 28 M V30 END BOND M V30 END CTAB M END [\V3000]

0a9ea93c8f1bad15a4893eefecf5257972e2b20cd579981bb460c1da3a77375f

[H]C1C([H])C([H])C(C2C([H])C([H])C(C3NC4C([H])C([H])C(F)C([H])C4C(C45O[K]4O5)C3C([H])([H])[H])C([H])C2[H])C([H])C1[H]

[XYZ] 43 K1 H15 C23 N1 O2 F1 C 0.870 0.250 -0.034 C 2.372 0.078 -0.058 C 2.982 -1.203 -0.150 C 2.208 -2.439 -0.385 C 1.242 -2.522 -1.390 C 0.557 -3.706 -1.609 C 0.812 -4.834 -0.826 C 0.057 -6.082 -1.048 C -0.198 -6.539 -2.342 C -0.922 -7.705 -2.546 C -1.403 -8.428 -1.462 C -1.154 -7.980 -0.171 C -0.427 -6.817 0.036 C 1.794 -4.754 0.165 C 2.491 -3.577 0.372 N 4.285 -1.366 -0.040 C 5.091 -0.293 0.125 C 6.483 -0.510 0.244 C 7.339 0.550 0.392 C 6.807 1.848 0.422 F 7.662 2.866 0.572 C 5.471 2.114 0.306 C 4.576 1.030 0.155 C 3.175 1.192 0.065 C 2.506 2.587 0.038 O 2.321 3.074 -1.096 O 2.098 3.060 1.116 K 0.113 3.140 -0.255 H 0.357 -0.704 0.091 H 0.519 0.727 -0.968 H 0.590 0.907 0.808 H 1.049 -1.667 -2.032 H -0.195 -3.750 -2.389 H 0.191 -5.993 -3.195 H -1.111 -8.050 -3.556 H -1.972 -9.337 -1.623 H -1.534 -8.534 0.681 H -0.252 -6.465 1.047 H 2.031 -5.628 0.762 H 3.263 -3.526 1.132 H 6.851 -1.528 0.209 H 8.410 0.412 0.483 H 5.102 3.134 0.338[\XYZ]

[V2000] ChemNLP 3D 43 48 0 0 0 0 0 0 0 0999 V2000 0.8700 0.2504 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3724 0.0783 -0.0582 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9824 -1.2027 -0.1501 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2075 -2.4386 -0.3852 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2419 -2.5218 -1.3902 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5568 -3.7056 -1.6086 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8115 -4.8336 -0.8258 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0570 -6.0816 -1.0477 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.1984 -6.5390 -2.3422 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9216 -7.7047 -2.5457 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4032 -8.4276 -1.4617 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1542 -7.9798 -0.1707 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4268 -6.8174 0.0358 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7936 -4.7538 0.1649 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4909 -3.5768 0.3723 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2851 -1.3661 -0.0397 N 0 0 0 0 0 2 0 0 0 0 0 0 5.0909 -0.2931 0.1248 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4832 -0.5096 0.2436 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3390 0.5503 0.3922 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8066 1.8484 0.4216 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6621 2.8660 0.5720 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4709 2.1142 0.3059 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5759 1.0305 0.1553 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1746 1.1924 0.0649 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5064 2.5874 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 3.0739 -1.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 3.0595 1.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 3.1405 -0.2546 K 0 0 0 0 0 3 0 0 0 0 0 0 0.3571 -0.7038 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5187 0.7267 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5902 0.9070 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 -1.6672 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 -3.7504 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1909 -5.9926 -3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1109 -8.0495 -3.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9717 -9.3368 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5339 -8.5340 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2522 -6.4647 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 -5.6281 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 -3.5258 1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8505 -1.5281 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4096 0.4119 0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1022 3.1342 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 34 1 0 10 11 1 0 10 35 1 0 11 12 1 0 11 36 1 0 12 13 1 0 12 37 1 0 13 38 1 0 14 15 1 0 14 39 1 0 15 40 1 0 16 17 1 0 17 18 1 0 17 23 1 0 18 19 1 0 18 41 1 0 19 20 1 0 19 42 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 43 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 25 28 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 43 48 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.870034 0.250378 -0.034212 0 M V30 2 C 2.372404 0.078287 -0.058183 0 VAL=3 M V30 3 C 2.982380 -1.202670 -0.150090 0 VAL=3 M V30 4 C 2.207542 -2.438581 -0.385160 0 VAL=3 M V30 5 C 1.241884 -2.521797 -1.390228 0 VAL=3 M V30 6 C 0.556828 -3.705616 -1.608568 0 VAL=3 M V30 7 C 0.811537 -4.833650 -0.825820 0 VAL=3 M V30 8 C 0.056974 -6.081610 -1.047735 0 VAL=3 M V30 9 C -0.198427 -6.539032 -2.342199 0 VAL=3 M V30 10 C -0.921563 -7.704707 -2.545666 0 VAL=3 M V30 11 C -1.403206 -8.427585 -1.461729 0 VAL=3 M V30 12 C -1.154222 -7.979838 -0.170713 0 VAL=3 M V30 13 C -0.426759 -6.817424 0.035809 0 VAL=3 M V30 14 C 1.793561 -4.753845 0.164932 0 VAL=3 M V30 15 C 2.490937 -3.576792 0.372312 0 VAL=3 M V30 16 N 4.285092 -1.366096 -0.039745 0 VAL=2 M V30 17 C 5.090892 -0.293121 0.124850 0 VAL=3 M V30 18 C 6.483165 -0.509607 0.243635 0 VAL=3 M V30 19 C 7.339013 0.550262 0.392183 0 VAL=3 M V30 20 C 6.806565 1.848445 0.421640 0 VAL=3 M V30 21 F 7.662128 2.865975 0.571983 0 M V30 22 C 5.470922 2.114234 0.305916 0 VAL=3 M V30 23 C 4.575864 1.030463 0.155302 0 VAL=3 M V30 24 C 3.174604 1.192400 0.064882 0 VAL=3 M V30 25 C 2.506400 2.587423 0.037901 0 M V30 26 O 2.321135 3.073875 -1.096023 0 M V30 27 O 2.097781 3.059532 1.116308 0 M V30 28 K 0.112772 3.140496 -0.254635 0 VAL=3 M V30 29 H 0.357139 -0.703839 0.091059 0 M V30 30 H 0.518716 0.726669 -0.967614 0 M V30 31 H 0.590205 0.907032 0.808123 0 M V30 32 H 1.048941 -1.667231 -2.031975 0 M V30 33 H -0.195192 -3.750390 -2.388717 0 M V30 34 H 0.190920 -5.992629 -3.195068 0 M V30 35 H -1.110908 -8.049542 -3.556152 0 M V30 36 H -1.971742 -9.336767 -1.623143 0 M V30 37 H -1.533895 -8.533955 0.680679 0 M V30 38 H -0.252179 -6.464693 1.046802 0 M V30 39 H 2.031389 -5.628147 0.761620 0 M V30 40 H 3.262840 -3.525842 1.132422 0 M V30 41 H 6.850529 -1.528122 0.208981 0 M V30 42 H 8.409580 0.411896 0.483198 0 M V30 43 H 5.102173 3.134205 0.337818 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 1 30 M V30 4 1 1 31 M V30 5 1 2 3 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 16 M V30 9 1 4 5 M V30 10 1 4 15 M V30 11 1 5 6 M V30 12 1 5 32 M V30 13 1 6 7 M V30 14 1 6 33 M V30 15 1 7 8 M V30 16 1 7 14 M V30 17 1 8 9 M V30 18 1 8 13 M V30 19 1 9 10 M V30 20 1 9 34 M V30 21 1 10 11 M V30 22 1 10 35 M V30 23 1 11 12 M V30 24 1 11 36 M V30 25 1 12 13 M V30 26 1 12 37 M V30 27 1 13 38 M V30 28 1 14 15 M V30 29 1 14 39 M V30 30 1 15 40 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 18 41 M V30 36 1 19 20 M V30 37 1 19 42 M V30 38 1 20 21 M V30 39 1 20 22 M V30 40 1 22 23 M V30 41 1 22 43 M V30 42 1 23 24 M V30 43 1 24 25 M V30 44 1 25 26 M V30 45 1 25 27 M V30 46 1 25 28 M V30 47 1 26 28 M V30 48 1 27 28 M V30 END BOND M V30 END CTAB M END [\V3000]

b9269be0c3c27092c5fcf3e8ceaa0fa0731a281e3874ecb73d443aeb8c240805

[H]C1C([H])C([H])C(C2C([H])C([H])C(C3NC4C([H])C([H])C(F)C([H])C4C(C45O[K]4O5)C3C([H])([H])[H])C([H])C2[H])C([H])C1[H]

[XYZ] 43 K1 H15 C23 N1 O2 F1 C 0.853 0.247 -0.106 C 2.357 0.087 -0.093 C 2.971 -1.189 -0.229 C 2.203 -2.429 -0.468 C 1.220 -2.528 -1.454 C 0.536 -3.718 -1.646 C 0.810 -4.836 -0.855 C 0.054 -6.089 -1.036 C -0.224 -6.579 -2.314 C -0.941 -7.755 -2.475 C -1.395 -8.454 -1.364 C -1.125 -7.974 -0.089 C -0.403 -6.801 0.075 C 1.813 -4.742 0.112 C 2.507 -3.559 0.294 N 4.272 -1.356 -0.109 C 5.079 -0.290 0.085 C 6.471 -0.509 0.194 C 7.326 0.547 0.367 C 6.793 1.844 0.433 F 7.651 2.857 0.603 C 5.456 2.111 0.338 C 4.561 1.030 0.164 C 3.158 1.194 0.096 C 2.514 2.597 0.191 O 2.604 3.315 -0.825 O 1.861 2.859 1.220 K 0.225 3.162 -0.512 H 0.346 -0.709 0.033 H 0.520 0.691 -1.063 H 0.542 0.922 0.708 H 1.006 -1.681 -2.099 H -0.231 -3.774 -2.411 H 0.143 -6.049 -3.188 H -1.147 -8.128 -3.473 H -1.961 -9.370 -1.491 H -1.482 -8.514 0.781 H -0.212 -6.422 1.073 H 2.066 -5.609 0.714 H 3.290 -3.495 1.042 H 6.840 -1.527 0.134 H 8.397 0.408 0.451 H 5.085 3.129 0.395[\XYZ]

[V2000] ChemNLP 3D 43 48 0 0 0 0 0 0 0 0999 V2000 0.8526 0.2469 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 0.0870 -0.0930 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9709 -1.1893 -0.2286 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2026 -2.4290 -0.4677 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2197 -2.5279 -1.4539 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5363 -3.7180 -1.6463 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8099 -4.8357 -0.8555 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0538 -6.0894 -1.0365 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2236 -6.5790 -2.3144 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9408 -7.7551 -2.4752 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3950 -8.4541 -1.3642 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1252 -7.9739 -0.0892 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4033 -6.8015 0.0746 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8133 -4.7420 0.1124 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5073 -3.5595 0.2940 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2723 -1.3564 -0.1088 N 0 0 0 0 0 2 0 0 0 0 0 0 5.0789 -0.2897 0.0853 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4715 -0.5095 0.1944 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3263 0.5473 0.3674 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7931 1.8437 0.4334 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6508 2.8565 0.6030 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4562 2.1110 0.3381 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5614 1.0304 0.1640 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1578 1.1938 0.0961 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5135 2.5967 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 3.3149 -0.8252 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8606 2.8591 1.2203 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2246 3.1625 -0.5121 K 0 0 0 0 0 3 0 0 0 0 0 0 0.3459 -0.7087 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 0.6915 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 0.9218 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0059 -1.6807 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2308 -3.7742 -2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1428 -6.0493 -3.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1472 -8.1276 -3.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 -9.3699 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4818 -8.5140 0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2124 -6.4221 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 -5.6087 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2897 -3.4946 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8403 -1.5269 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3969 0.4082 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0845 3.1289 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 3 1 0 2 24 1 0 3 4 1 0 3 16 1 0 4 5 1 0 4 15 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 14 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 34 1 0 10 11 1 0 10 35 1 0 11 12 1 0 11 36 1 0 12 13 1 0 12 37 1 0 13 38 1 0 14 15 1 0 14 39 1 0 15 40 1 0 16 17 1 0 17 18 1 0 17 23 1 0 18 19 1 0 18 41 1 0 19 20 1 0 19 42 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 43 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 25 28 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 43 48 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.852585 0.246917 -0.106063 0 M V30 2 C 2.356610 0.086957 -0.092987 0 VAL=3 M V30 3 C 2.970947 -1.189299 -0.228611 0 VAL=3 M V30 4 C 2.202610 -2.428977 -0.467728 0 VAL=3 M V30 5 C 1.219657 -2.527934 -1.453879 0 VAL=3 M V30 6 C 0.536327 -3.718030 -1.646294 0 VAL=3 M V30 7 C 0.809932 -4.835698 -0.855488 0 VAL=3 M V30 8 C 0.053794 -6.089385 -1.036453 0 VAL=3 M V30 9 C -0.223555 -6.579045 -2.314369 0 VAL=3 M V30 10 C -0.940760 -7.755124 -2.475201 0 VAL=3 M V30 11 C -1.395033 -8.454139 -1.364247 0 VAL=3 M V30 12 C -1.125240 -7.973884 -0.089242 0 VAL=3 M V30 13 C -0.403302 -6.801498 0.074625 0 VAL=3 M V30 14 C 1.813316 -4.741953 0.112375 0 VAL=3 M V30 15 C 2.507295 -3.559470 0.293954 0 VAL=3 M V30 16 N 4.272326 -1.356429 -0.108767 0 VAL=2 M V30 17 C 5.078872 -0.289706 0.085297 0 VAL=3 M V30 18 C 6.471498 -0.509470 0.194401 0 VAL=3 M V30 19 C 7.326339 0.547271 0.367369 0 VAL=3 M V30 20 C 6.793105 1.843744 0.433428 0 VAL=3 M V30 21 F 7.650759 2.856526 0.602995 0 M V30 22 C 5.456178 2.110974 0.338116 0 VAL=3 M V30 23 C 4.561441 1.030415 0.163999 0 VAL=3 M V30 24 C 3.157752 1.193797 0.096142 0 VAL=3 M V30 25 C 2.513547 2.596719 0.190538 0 M V30 26 O 2.604079 3.314891 -0.825163 0 M V30 27 O 1.860587 2.859128 1.220333 0 M V30 28 K 0.224576 3.162499 -0.512131 0 VAL=3 M V30 29 H 0.345874 -0.708683 0.032709 0 M V30 30 H 0.519763 0.691493 -1.063103 0 M V30 31 H 0.541653 0.921759 0.707614 0 M V30 32 H 1.005903 -1.680661 -2.098639 0 M V30 33 H -0.230758 -3.774229 -2.411062 0 M V30 34 H 0.142830 -6.049334 -3.187534 0 M V30 35 H -1.147176 -8.127583 -3.472736 0 M V30 36 H -1.960872 -9.369899 -1.491249 0 M V30 37 H -1.481751 -8.514032 0.781396 0 M V30 38 H -0.212371 -6.422091 1.073053 0 M V30 39 H 2.066288 -5.608686 0.713718 0 M V30 40 H 3.289716 -3.494579 1.042092 0 M V30 41 H 6.840344 -1.526893 0.134176 0 M V30 42 H 8.396948 0.408165 0.450507 0 M V30 43 H 5.084549 3.128879 0.394972 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 1 30 M V30 4 1 1 31 M V30 5 1 2 3 M V30 6 1 2 24 M V30 7 1 3 4 M V30 8 1 3 16 M V30 9 1 4 5 M V30 10 1 4 15 M V30 11 1 5 6 M V30 12 1 5 32 M V30 13 1 6 7 M V30 14 1 6 33 M V30 15 1 7 8 M V30 16 1 7 14 M V30 17 1 8 9 M V30 18 1 8 13 M V30 19 1 9 10 M V30 20 1 9 34 M V30 21 1 10 11 M V30 22 1 10 35 M V30 23 1 11 12 M V30 24 1 11 36 M V30 25 1 12 13 M V30 26 1 12 37 M V30 27 1 13 38 M V30 28 1 14 15 M V30 29 1 14 39 M V30 30 1 15 40 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 18 41 M V30 36 1 19 20 M V30 37 1 19 42 M V30 38 1 20 21 M V30 39 1 20 22 M V30 40 1 22 23 M V30 41 1 22 43 M V30 42 1 23 24 M V30 43 1 24 25 M V30 44 1 25 26 M V30 45 1 25 27 M V30 46 1 25 28 M V30 47 1 26 28 M V30 48 1 27 28 M V30 END BOND M V30 END CTAB M END [\V3000]

95a66e1e8b56b47b068d52b01f80a775d93a946bd64cc692a1b8a01d3b5f50f4

[H]C1C([H])C2NC(C3C([H])C([H])C(C4C([H])C([H])C(Br)C([H])C4[H])C([H])C3[H])C(C([H])([H])[H])C(C34O[K]3O4)C2C([H])C1F

[XYZ] 43 K1 H14 C23 Br1 N1 O2 F1 C 1.047 0.306 0.792 C 2.477 0.180 0.318 C 3.088 -1.088 0.116 C 2.359 -2.364 0.279 C 1.129 -2.605 -0.335 C 0.497 -3.828 -0.184 C 1.074 -4.840 0.586 C 0.394 -6.137 0.756 C -0.248 -6.752 -0.321 C -0.897 -7.965 -0.159 C -0.913 -8.577 1.086 Br -1.815 -10.243 1.306 C -0.278 -7.984 2.168 C 0.375 -6.773 2.000 C 2.313 -4.601 1.187 C 2.952 -3.385 1.025 N 4.361 -1.212 -0.199 C 5.115 -0.112 -0.417 C 6.470 -0.286 -0.787 C 7.258 0.803 -1.055 C 6.695 2.085 -0.956 F 7.482 3.130 -1.235 C 5.398 2.308 -0.591 C 4.574 1.196 -0.306 C 3.227 1.319 0.108 C 2.571 2.705 0.302 O 2.245 3.316 -0.736 O 2.315 3.056 1.471 K 0.162 3.185 0.425 H 0.659 -0.646 1.155 H 0.400 0.665 -0.030 H 0.986 1.040 1.612 H 0.678 -1.844 -0.964 H -0.465 -3.993 -0.659 H -0.223 -6.290 -1.303 H -1.391 -8.435 -1.001 H -0.292 -8.463 3.140 H 0.854 -6.305 2.854 H 2.791 -5.385 1.765 H 3.919 -3.209 1.485 H 6.861 -1.294 -0.861 H 8.297 0.699 -1.344 H 5.004 3.317 -0.524[\XYZ]

[V2000] ChemNLP 3D 43 48 0 0 0 0 0 0 0 0999 V2000 1.0467 0.3062 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4773 0.1803 0.3183 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0877 -1.0884 0.1162 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3594 -2.3644 0.2792 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1292 -2.6049 -0.3346 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4966 -3.8283 -0.1838 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0744 -4.8403 0.5863 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3938 -6.1369 0.7564 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2480 -6.7519 -0.3213 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8972 -7.9652 -0.1591 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9128 -8.5771 1.0861 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8153 -10.2428 1.3062 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2776 -7.9840 2.1680 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3746 -6.7726 2.0002 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3133 -4.6013 1.1869 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9522 -3.3851 1.0253 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3606 -1.2122 -0.1991 N 0 0 0 0 0 2 0 0 0 0 0 0 5.1155 -0.1124 -0.4174 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4696 -0.2860 -0.7868 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2579 0.8027 -1.0546 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6953 2.0846 -0.9561 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4816 3.1304 -1.2352 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3976 2.3082 -0.5908 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5737 1.1957 -0.3059 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2267 1.3186 0.1083 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5713 2.7053 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 3.3157 -0.7357 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 3.0556 1.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1617 3.1851 0.4250 K 0 0 0 0 0 3 0 0 0 0 0 0 0.6585 -0.6460 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3998 0.6655 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9861 1.0396 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 -1.8439 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 -3.9927 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 -6.2901 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 -8.4351 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2924 -8.4631 3.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 -6.3047 2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7909 -5.3850 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9193 -3.2094 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8614 -1.2943 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2965 0.6993 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 3.3168 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 35 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 37 1 0 14 38 1 0 15 16 1 0 15 39 1 0 16 40 1 0 17 18 1 0 18 19 1 0 18 24 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 43 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 27 29 1 0 28 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 43 48 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.046695 0.306150 0.792283 0 M V30 2 C 2.477291 0.180266 0.318273 0 VAL=3 M V30 3 C 3.087745 -1.088366 0.116245 0 VAL=3 M V30 4 C 2.359441 -2.364389 0.279169 0 VAL=3 M V30 5 C 1.129240 -2.604927 -0.334644 0 VAL=3 M V30 6 C 0.496617 -3.828346 -0.183808 0 VAL=3 M V30 7 C 1.074351 -4.840291 0.586296 0 VAL=3 M V30 8 C 0.393766 -6.136899 0.756359 0 VAL=3 M V30 9 C -0.248023 -6.751880 -0.321325 0 VAL=3 M V30 10 C -0.897226 -7.965163 -0.159109 0 VAL=3 M V30 11 C -0.912810 -8.577074 1.086118 0 VAL=3 M V30 12 Br -1.815261 -10.242844 1.306163 0 M V30 13 C -0.277630 -7.983998 2.167952 0 VAL=3 M V30 14 C 0.374565 -6.772623 2.000205 0 VAL=3 M V30 15 C 2.313273 -4.601285 1.186942 0 VAL=3 M V30 16 C 2.952235 -3.385115 1.025258 0 VAL=3 M V30 17 N 4.360590 -1.212172 -0.199082 0 VAL=2 M V30 18 C 5.115495 -0.112446 -0.417422 0 VAL=3 M V30 19 C 6.469607 -0.285972 -0.786759 0 VAL=3 M V30 20 C 7.257858 0.802689 -1.054630 0 VAL=3 M V30 21 C 6.695265 2.084610 -0.956092 0 VAL=3 M V30 22 F 7.481566 3.130377 -1.235171 0 M V30 23 C 5.397571 2.308235 -0.590816 0 VAL=3 M V30 24 C 4.573656 1.195690 -0.305944 0 VAL=3 M V30 25 C 3.226677 1.318644 0.108322 0 VAL=3 M V30 26 C 2.571348 2.705330 0.301662 0 M V30 27 O 2.245408 3.315685 -0.735727 0 M V30 28 O 2.315243 3.055582 1.471078 0 M V30 29 K 0.161657 3.185132 0.425042 0 VAL=3 M V30 30 H 0.658504 -0.646007 1.155286 0 M V30 31 H 0.399845 0.665478 -0.030021 0 M V30 32 H 0.986127 1.039552 1.612345 0 M V30 33 H 0.677536 -1.843891 -0.963624 0 M V30 34 H -0.464752 -3.992707 -0.659394 0 M V30 35 H -0.222526 -6.290095 -1.302700 0 M V30 36 H -1.391224 -8.435103 -1.001113 0 M V30 37 H -0.292394 -8.463118 3.140042 0 M V30 38 H 0.854354 -6.304683 2.853538 0 M V30 39 H 2.790860 -5.384999 1.764855 0 M V30 40 H 3.919275 -3.209353 1.484802 0 M V30 41 H 6.861384 -1.294301 -0.861151 0 M V30 42 H 8.296537 0.699337 -1.344270 0 M V30 43 H 5.004361 3.316790 -0.524332 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 30 M V30 3 1 1 31 M V30 4 1 1 32 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 3 4 M V30 8 1 3 17 M V30 9 1 4 5 M V30 10 1 4 16 M V30 11 1 5 6 M V30 12 1 5 33 M V30 13 1 6 7 M V30 14 1 6 34 M V30 15 1 7 8 M V30 16 1 7 15 M V30 17 1 8 9 M V30 18 1 8 14 M V30 19 1 9 10 M V30 20 1 9 35 M V30 21 1 10 11 M V30 22 1 10 36 M V30 23 1 11 12 M V30 24 1 11 13 M V30 25 1 13 14 M V30 26 1 13 37 M V30 27 1 14 38 M V30 28 1 15 16 M V30 29 1 15 39 M V30 30 1 16 40 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 24 M V30 34 1 19 20 M V30 35 1 19 41 M V30 36 1 20 21 M V30 37 1 20 42 M V30 38 1 21 22 M V30 39 1 21 23 M V30 40 1 23 24 M V30 41 1 23 43 M V30 42 1 24 25 M V30 43 1 25 26 M V30 44 1 26 27 M V30 45 1 26 28 M V30 46 1 26 29 M V30 47 1 27 29 M V30 48 1 28 29 M V30 END BOND M V30 END CTAB M END [\V3000]

e7886cdbe63b3786e98517c79c62a1062789a76c048509ad7a901982d6abc42e

[H]C1C([H])C2NC(C3C([H])C([H])C(C4C([H])C([H])C(Br)C([H])C4[H])C([H])C3[H])C(C([H])([H])[H])C(C34O[K]3O4)C2C([H])C1F

[XYZ] 43 K1 H14 C23 Br1 N1 O2 F1 C 1.080 0.226 0.738 C 2.530 0.123 0.322 C 3.120 -1.119 -0.039 C 2.416 -2.404 0.170 C 2.301 -3.322 -0.874 C 1.647 -4.526 -0.679 C 1.103 -4.853 0.566 C 0.389 -6.127 0.768 C 0.862 -7.315 0.206 C 0.182 -8.509 0.396 C -0.984 -8.524 1.147 Br -1.931 -10.159 1.408 C -1.471 -7.354 1.712 C -0.785 -6.165 1.524 C 1.248 -3.944 1.617 C 1.895 -2.736 1.422 N 4.324 -1.197 -0.566 C 5.062 -0.075 -0.736 C 6.347 -0.193 -1.315 C 7.131 0.917 -1.490 C 6.634 2.166 -1.089 F 7.413 3.237 -1.280 C 5.402 2.336 -0.522 C 4.583 1.200 -0.333 C 3.278 1.275 0.207 C 2.650 2.617 0.652 O 2.487 2.775 1.879 O 2.252 3.384 -0.246 K 0.262 3.098 1.081 H 0.590 -0.747 0.746 H 0.545 0.877 0.020 H 0.991 0.682 1.738 H 2.716 -3.079 -1.846 H 1.538 -5.215 -1.510 H 1.784 -7.316 -0.365 H 0.563 -9.424 -0.041 H -2.386 -7.369 2.291 H -1.182 -5.251 1.954 H 0.871 -4.191 2.604 H 2.029 -2.057 2.258 H 6.692 -1.176 -1.615 H 8.119 0.856 -1.931 H 5.054 3.323 -0.235[\XYZ]

[V2000] ChemNLP 3D 43 48 0 0 0 0 0 0 0 0999 V2000 1.0800 0.2264 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 0.1232 0.3220 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1205 -1.1188 -0.0394 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4161 -2.4036 0.1698 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3010 -3.3218 -0.8738 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6466 -4.5265 -0.6793 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1033 -4.8529 0.5659 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3887 -6.1267 0.7681 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8615 -7.3152 0.2062 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1823 -8.5086 0.3957 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9843 -8.5243 1.1472 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9315 -10.1591 1.4079 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 -7.3540 1.7118 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7854 -6.1648 1.5244 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2479 -3.9444 1.6174 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8955 -2.7361 1.4221 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3244 -1.1967 -0.5663 N 0 0 0 0 0 2 0 0 0 0 0 0 5.0618 -0.0751 -0.7359 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3469 -0.1934 -1.3146 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1313 0.9170 -1.4899 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6340 2.1665 -1.0886 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4132 3.2371 -1.2799 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4022 2.3363 -0.5224 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5826 1.2004 -0.3329 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2779 1.2753 0.2071 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6496 2.6171 0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 2.7750 1.8791 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 3.3842 -0.2461 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2619 3.0980 1.0808 K 0 0 0 0 0 3 0 0 0 0 0 0 0.5898 -0.7474 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5454 0.8771 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 0.6825 1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7155 -3.0793 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 -5.2148 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -7.3157 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5633 -9.4243 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3864 -7.3685 2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 -5.2513 1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8706 -4.1909 2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0288 -2.0572 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6921 -1.1765 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1186 0.8561 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0544 3.3228 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 35 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 37 1 0 14 38 1 0 15 16 1 0 15 39 1 0 16 40 1 0 17 18 1 0 18 19 1 0 18 24 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 43 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 27 29 1 0 28 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 43 48 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.079968 0.226385 0.738329 0 M V30 2 C 2.530306 0.123177 0.322003 0 VAL=3 M V30 3 C 3.120497 -1.118825 -0.039354 0 VAL=3 M V30 4 C 2.416058 -2.403557 0.169754 0 VAL=3 M V30 5 C 2.301037 -3.321837 -0.873848 0 VAL=3 M V30 6 C 1.646588 -4.526482 -0.679312 0 VAL=3 M V30 7 C 1.103309 -4.852888 0.565902 0 VAL=3 M V30 8 C 0.388712 -6.126743 0.768090 0 VAL=3 M V30 9 C 0.861504 -7.315187 0.206239 0 VAL=3 M V30 10 C 0.182311 -8.508638 0.395746 0 VAL=3 M V30 11 C -0.984284 -8.524276 1.147191 0 VAL=3 M V30 12 Br -1.931477 -10.159052 1.407939 0 M V30 13 C -1.470811 -7.353950 1.711799 0 VAL=3 M V30 14 C -0.785356 -6.164762 1.524409 0 VAL=3 M V30 15 C 1.247921 -3.944372 1.617351 0 VAL=3 M V30 16 C 1.895456 -2.736086 1.422149 0 VAL=3 M V30 17 N 4.324401 -1.196733 -0.566347 0 VAL=2 M V30 18 C 5.061793 -0.075137 -0.735930 0 VAL=3 M V30 19 C 6.346867 -0.193400 -1.314609 0 VAL=3 M V30 20 C 7.131255 0.916992 -1.489893 0 VAL=3 M V30 21 C 6.634040 2.166472 -1.088649 0 VAL=3 M V30 22 F 7.413201 3.237121 -1.279949 0 M V30 23 C 5.402181 2.336258 -0.522372 0 VAL=3 M V30 24 C 4.582595 1.200427 -0.332919 0 VAL=3 M V30 25 C 3.277916 1.275283 0.207111 0 VAL=3 M V30 26 C 2.649601 2.617136 0.652178 0 M V30 27 O 2.487216 2.775033 1.879149 0 M V30 28 O 2.251558 3.384227 -0.246128 0 M V30 29 K 0.261850 3.098015 1.080806 0 VAL=3 M V30 30 H 0.589786 -0.747356 0.745560 0 M V30 31 H 0.545416 0.877096 0.020145 0 M V30 32 H 0.990835 0.682489 1.737821 0 M V30 33 H 2.715513 -3.079324 -1.846126 0 M V30 34 H 1.538344 -5.214805 -1.510319 0 M V30 35 H 1.784002 -7.315701 -0.365121 0 M V30 36 H 0.563349 -9.424308 -0.040791 0 M V30 37 H -2.386397 -7.368538 2.291227 0 M V30 38 H -1.181501 -5.251323 1.954291 0 M V30 39 H 0.870643 -4.190852 2.604252 0 M V30 40 H 2.028771 -2.057227 2.257960 0 M V30 41 H 6.692128 -1.176494 -1.614557 0 M V30 42 H 8.118627 0.856051 -1.931320 0 M V30 43 H 5.054391 3.322825 -0.235253 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 30 M V30 3 1 1 31 M V30 4 1 1 32 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 3 4 M V30 8 1 3 17 M V30 9 1 4 5 M V30 10 1 4 16 M V30 11 1 5 6 M V30 12 1 5 33 M V30 13 1 6 7 M V30 14 1 6 34 M V30 15 1 7 8 M V30 16 1 7 15 M V30 17 1 8 9 M V30 18 1 8 14 M V30 19 1 9 10 M V30 20 1 9 35 M V30 21 1 10 11 M V30 22 1 10 36 M V30 23 1 11 12 M V30 24 1 11 13 M V30 25 1 13 14 M V30 26 1 13 37 M V30 27 1 14 38 M V30 28 1 15 16 M V30 29 1 15 39 M V30 30 1 16 40 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 24 M V30 34 1 19 20 M V30 35 1 19 41 M V30 36 1 20 21 M V30 37 1 20 42 M V30 38 1 21 22 M V30 39 1 21 23 M V30 40 1 23 24 M V30 41 1 23 43 M V30 42 1 24 25 M V30 43 1 25 26 M V30 44 1 26 27 M V30 45 1 26 28 M V30 46 1 26 29 M V30 47 1 27 29 M V30 48 1 28 29 M V30 END BOND M V30 END CTAB M END [\V3000]

c7618b4d7282b516750d1ebaa84c106633c7a99f76969ee8ce051e61456067ec

[H]C1C([H])C2NC(C3C([H])C([H])C(C4C([H])C([H])C(Br)C([H])C4[H])C([H])C3[H])C(C([H])([H])[H])C(C(O)O[K])C2C([H])C1F

[XYZ] 43 K1 H14 C23 Br1 N1 O2 F1 C 1.340 0.178 1.554 C 2.646 0.163 0.788 C 3.233 -1.066 0.380 C 2.487 -2.345 0.509 C 1.297 -2.520 -0.200 C 0.604 -3.718 -0.135 C 1.083 -4.766 0.655 C 0.340 -6.038 0.742 C -0.208 -6.624 -0.401 C -0.912 -7.814 -0.314 C -1.080 -8.427 0.920 Br -2.062 -10.056 1.039 C -0.540 -7.861 2.066 C 0.171 -6.674 1.974 C 2.277 -4.590 1.358 C 2.980 -3.399 1.275 N 4.410 -1.136 -0.204 C 5.097 0.007 -0.452 C 6.378 -0.097 -1.041 C 7.084 1.032 -1.367 C 6.508 2.285 -1.107 F 7.209 3.372 -1.443 C 5.276 2.442 -0.532 C 4.537 1.287 -0.182 C 3.266 1.348 0.449 C 2.480 2.721 0.577 O 2.781 3.493 1.474 O 1.613 2.813 -0.324 K 1.130 0.825 -1.409 H 1.210 -0.744 2.124 H 0.482 0.286 0.865 H 1.321 1.021 2.250 H 0.916 -1.700 -0.834 H -0.324 -3.832 -0.687 H -0.065 -6.156 -1.370 H -1.327 -8.267 -1.206 H -0.674 -8.341 3.027 H 0.574 -6.223 2.874 H 2.671 -5.403 1.958 H 3.916 -3.277 1.809 H 6.778 -1.086 -1.231 H 8.066 0.983 -1.823 H 4.885 3.433 -0.330[\XYZ]

[V2000] ChemNLP 3D 43 46 0 0 0 0 0 0 0 0999 V2000 1.3403 0.1781 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 0.1627 0.7878 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2334 -1.0664 0.3797 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4871 -2.3450 0.5089 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2967 -2.5203 -0.1997 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6040 -3.7178 -0.1353 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0828 -4.7662 0.6554 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3404 -6.0375 0.7424 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.2076 -6.6236 -0.4007 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9121 -7.8138 -0.3142 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0797 -8.4268 0.9195 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0625 -10.0564 1.0386 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5396 -7.8605 2.0655 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1708 -6.6743 1.9739 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2768 -4.5898 1.3583 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9803 -3.3993 1.2748 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4100 -1.1359 -0.2043 N 0 0 0 0 0 2 0 0 0 0 0 0 5.0973 0.0068 -0.4516 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3776 -0.0969 -1.0414 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0836 1.0321 -1.3670 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5075 2.2846 -1.1065 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2094 3.3719 -1.4430 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2763 2.4418 -0.5325 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5370 1.2871 -0.1822 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2662 1.3484 0.4495 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4804 2.7213 0.5766 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7806 3.4926 1.4736 O 0 0 0 0 0 1 0 0 0 0 0 0 1.6131 2.8129 -0.3241 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1302 0.8249 -1.4093 K 0 0 0 0 0 1 0 0 0 0 0 0 1.2101 -0.7438 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4817 0.2862 0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 1.0211 2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9161 -1.7003 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 -3.8317 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 -6.1563 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3274 -8.2667 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 -8.3412 3.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 -6.2229 2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 -5.4031 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9158 -3.2765 1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7780 -1.0859 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0660 0.9827 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8846 3.4329 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 3 1 0 2 25 1 0 3 4 1 0 3 17 1 0 4 5 1 0 4 16 1 0 5 6 1 0 5 33 1 0 6 7 1 0 6 34 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 14 1 0 9 10 1 0 9 35 1 0 10 11 1 0 10 36 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 37 1 0 14 38 1 0 15 16 1 0 15 39 1 0 16 40 1 0 17 18 1 0 18 19 1 0 18 24 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 43 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 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 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.340301 0.178079 1.553990 0 M V30 2 C 2.645854 0.162683 0.787835 0 VAL=3 M V30 3 C 3.233433 -1.066413 0.379726 0 VAL=3 M V30 4 C 2.487095 -2.345031 0.508936 0 VAL=3 M V30 5 C 1.296705 -2.520327 -0.199720 0 VAL=3 M V30 6 C 0.603955 -3.717816 -0.135329 0 VAL=3 M V30 7 C 1.082784 -4.766235 0.655389 0 VAL=3 M V30 8 C 0.340376 -6.037509 0.742435 0 VAL=3 M V30 9 C -0.207593 -6.623600 -0.400740 0 VAL=3 M V30 10 C -0.912054 -7.813817 -0.314195 0 VAL=3 M V30 11 C -1.079749 -8.426837 0.919502 0 VAL=3 M V30 12 Br -2.062457 -10.056355 1.038618 0 M V30 13 C -0.539568 -7.860524 2.065529 0 VAL=3 M V30 14 C 0.170815 -6.674294 1.973882 0 VAL=3 M V30 15 C 2.276784 -4.589755 1.358294 0 VAL=3 M V30 16 C 2.980256 -3.399313 1.274843 0 VAL=3 M V30 17 N 4.409973 -1.135860 -0.204310 0 VAL=2 M V30 18 C 5.097316 0.006784 -0.451574 0 VAL=3 M V30 19 C 6.377643 -0.096933 -1.041449 0 VAL=3 M V30 20 C 7.083581 1.032122 -1.366976 0 VAL=3 M V30 21 C 6.507538 2.284636 -1.106544 0 VAL=3 M V30 22 F 7.209392 3.371905 -1.443026 0 M V30 23 C 5.276325 2.441754 -0.532493 0 VAL=3 M V30 24 C 4.536959 1.287114 -0.182157 0 VAL=3 M V30 25 C 3.266208 1.348425 0.449467 0 VAL=3 M V30 26 C 2.480419 2.721272 0.576642 0 VAL=3 M V30 27 O 2.780642 3.492638 1.473643 0 VAL=1 M V30 28 O 1.613063 2.812949 -0.324055 0 M V30 29 K 1.130216 0.824858 -1.409322 0 VAL=1 M V30 30 H 1.210053 -0.743800 2.124128 0 M V30 31 H 0.481722 0.286197 0.864740 0 M V30 32 H 1.321207 1.021065 2.249577 0 M V30 33 H 0.916134 -1.700278 -0.833667 0 M V30 34 H -0.324111 -3.831730 -0.686794 0 M V30 35 H -0.065407 -6.156337 -1.369519 0 M V30 36 H -1.327380 -8.266672 -1.206277 0 M V30 37 H -0.673761 -8.341227 3.027314 0 M V30 38 H 0.574077 -6.222915 2.873749 0 M V30 39 H 2.671480 -5.403094 1.957540 0 M V30 40 H 3.915808 -3.276533 1.808809 0 M V30 41 H 6.778033 -1.085862 -1.231019 0 M V30 42 H 8.066028 0.982747 -1.823141 0 M V30 43 H 4.884629 3.432852 -0.329964 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 30 M V30 3 1 1 31 M V30 4 1 1 32 M V30 5 1 2 3 M V30 6 1 2 25 M V30 7 1 3 4 M V30 8 1 3 17 M V30 9 1 4 5 M V30 10 1 4 16 M V30 11 1 5 6 M V30 12 1 5 33 M V30 13 1 6 7 M V30 14 1 6 34 M V30 15 1 7 8 M V30 16 1 7 15 M V30 17 1 8 9 M V30 18 1 8 14 M V30 19 1 9 10 M V30 20 1 9 35 M V30 21 1 10 11 M V30 22 1 10 36 M V30 23 1 11 12 M V30 24 1 11 13 M V30 25 1 13 14 M V30 26 1 13 37 M V30 27 1 14 38 M V30 28 1 15 16 M V30 29 1 15 39 M V30 30 1 16 40 M V30 31 1 17 18 M V30 32 1 18 19 M V30 33 1 18 24 M V30 34 1 19 20 M V30 35 1 19 41 M V30 36 1 20 21 M V30 37 1 20 42 M V30 38 1 21 22 M V30 39 1 21 23 M V30 40 1 23 24 M V30 41 1 23 43 M V30 42 1 24 25 M V30 43 1 25 26 M V30 44 1 26 27 M V30 45 1 26 28 M V30 46 1 28 29 M V30 END BOND M V30 END CTAB M END [\V3000]

b253a728790fdda6a23ca92a42a3fb3f53a967b970b2bf77d18d53b43059f9ed

[H]OC1([H])C([H])([H])N(C2C(F)C([H])C3C4O[K]56OC5(O6)C4C([H])N4C3C2OC([H])([H])C4([H])C([H])([H])[H])C([H])([H])C1([H])[H]

[XYZ] 42 K1 H16 C17 N2 O5 F1 C 3.205 0.635 -1.553 C 2.875 0.393 -0.079 C 2.578 1.696 0.663 O 1.454 2.328 0.080 C 0.318 1.556 -0.025 C -0.935 2.190 -0.134 N -1.112 3.550 -0.128 C -0.017 4.522 -0.001 C -0.717 5.873 -0.034 C -1.908 5.633 -0.972 O -2.967 6.538 -0.789 C -2.312 4.175 -0.695 C -2.052 1.320 -0.191 F -3.291 1.846 -0.233 C -1.966 -0.041 -0.167 C -0.710 -0.667 -0.089 C -0.607 -2.120 -0.081 O -1.609 -2.855 -0.168 C 0.744 -2.638 0.009 C 0.878 -4.189 0.008 O 0.704 -4.761 1.099 O 1.026 -4.729 -1.102 C 1.809 -1.799 0.038 N 1.680 -0.443 0.029 C 0.433 0.156 -0.025 K -1.244 -5.340 -0.283 H 4.178 1.117 -1.642 H 2.452 1.275 -2.011 H 3.233 -0.310 -2.093 H 3.702 -0.134 0.414 H 3.413 2.396 0.568 H 2.392 1.492 1.728 H 0.680 4.425 -0.841 H 0.520 4.362 0.936 H -0.059 6.666 -0.390 H -1.080 6.147 0.960 H -1.592 5.747 -2.018 H -3.312 6.513 0.115 H -2.622 3.658 -1.607 H -3.135 4.143 0.027 H -2.867 -0.642 -0.198 H 2.828 -2.172 0.076[\XYZ]

[V2000] ChemNLP 3D 42 48 0 0 0 0 0 0 0 0999 V2000 3.2052 0.6354 -1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8753 0.3928 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 1.6959 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4541 2.3282 0.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 1.5558 -0.0248 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9346 2.1903 -0.1342 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1124 3.5497 -0.1277 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 4.5220 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7168 5.8732 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9078 5.6335 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9666 6.5377 -0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 4.1754 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 1.3203 -0.1908 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2907 1.8461 -0.2329 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9657 -0.0408 -0.1668 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7100 -0.6668 -0.0886 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6066 -2.1195 -0.0815 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6095 -2.8548 -0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 -2.6379 0.0092 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8775 -4.1886 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 -4.7615 1.0987 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 -4.7287 -1.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 -1.7992 0.0383 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6800 -0.4434 0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 0.1559 -0.0252 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2444 -5.3404 -0.2826 K 0 0 0 0 0 4 0 0 0 0 0 0 4.1784 1.1171 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 1.2755 -2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2328 -0.3100 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 -0.1340 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 2.3960 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 1.4920 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 4.4246 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 4.3619 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 6.6657 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0804 6.1471 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5925 5.7466 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3119 6.5125 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 3.6584 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1346 4.1432 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8669 -0.6415 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8284 -2.1720 0.0763 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 24 1 0 2 30 1 0 3 4 1 0 3 31 1 0 3 32 1 0 4 5 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 33 1 0 8 34 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 10 37 1 0 11 38 1 0 12 39 1 0 12 40 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 41 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 19 1 0 18 26 1 0 19 20 1 0 19 23 1 0 20 21 1 0 20 22 1 0 20 26 1 0 21 26 1 0 22 26 1 0 23 24 1 0 23 42 1 0 24 25 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 48 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.205169 0.635408 -1.552924 0 M V30 2 C 2.875348 0.392760 -0.078892 0 M V30 3 C 2.577976 1.695891 0.663132 0 M V30 4 O 1.454128 2.328226 0.080389 0 M V30 5 C 0.317772 1.555821 -0.024823 0 VAL=3 M V30 6 C -0.934573 2.190292 -0.134181 0 VAL=3 M V30 7 N -1.112394 3.549675 -0.127666 0 M V30 8 C -0.017435 4.522000 -0.001024 0 M V30 9 C -0.716784 5.873203 -0.033711 0 M V30 10 C -1.907770 5.633464 -0.971851 0 M V30 11 O -2.966564 6.537722 -0.789155 0 M V30 12 C -2.312459 4.175391 -0.694846 0 M V30 13 C -2.052493 1.320347 -0.190804 0 VAL=3 M V30 14 F -3.290730 1.846107 -0.232851 0 M V30 15 C -1.965689 -0.040778 -0.166806 0 VAL=3 M V30 16 C -0.709966 -0.666776 -0.088594 0 VAL=3 M V30 17 C -0.606634 -2.119510 -0.081462 0 VAL=3 M V30 18 O -1.609470 -2.854780 -0.167622 0 M V30 19 C 0.743895 -2.637886 0.009167 0 VAL=3 M V30 20 C 0.877511 -4.188623 0.008431 0 M V30 21 O 0.704476 -4.761453 1.098728 0 M V30 22 O 1.025982 -4.728740 -1.102457 0 M V30 23 C 1.808661 -1.799222 0.038250 0 VAL=3 M V30 24 N 1.679973 -0.443359 0.029126 0 M V30 25 C 0.433250 0.155860 -0.025177 0 VAL=3 M V30 26 K -1.244433 -5.340380 -0.282613 0 VAL=4 M V30 27 H 4.178439 1.117135 -1.641808 0 M V30 28 H 2.451537 1.275456 -2.010581 0 M V30 29 H 3.232760 -0.309954 -2.092953 0 M V30 30 H 3.701536 -0.134001 0.413761 0 M V30 31 H 3.413080 2.395971 0.568304 0 M V30 32 H 2.392402 1.491962 1.728328 0 M V30 33 H 0.680178 4.424596 -0.841409 0 M V30 34 H 0.519890 4.361922 0.936181 0 M V30 35 H -0.058500 6.665687 -0.389671 0 M V30 36 H -1.080365 6.147113 0.959605 0 M V30 37 H -1.592486 5.746567 -2.018383 0 M V30 38 H -3.311926 6.512510 0.115308 0 M V30 39 H -2.622336 3.658438 -1.606737 0 M V30 40 H -3.134641 4.143194 0.027357 0 M V30 41 H -2.866945 -0.641550 -0.198420 0 M V30 42 H 2.828432 -2.172007 0.076252 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 24 M V30 7 1 2 30 M V30 8 1 3 4 M V30 9 1 3 31 M V30 10 1 3 32 M V30 11 1 4 5 M V30 12 1 5 6 M V30 13 1 5 25 M V30 14 1 6 7 M V30 15 1 6 13 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 33 M V30 20 1 8 34 M V30 21 1 9 10 M V30 22 1 9 35 M V30 23 1 9 36 M V30 24 1 10 11 M V30 25 1 10 12 M V30 26 1 10 37 M V30 27 1 11 38 M V30 28 1 12 39 M V30 29 1 12 40 M V30 30 1 13 14 M V30 31 1 13 15 M V30 32 1 15 16 M V30 33 1 15 41 M V30 34 1 16 17 M V30 35 1 16 25 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 18 26 M V30 39 1 19 20 M V30 40 1 19 23 M V30 41 1 20 21 M V30 42 1 20 22 M V30 43 1 20 26 M V30 44 1 21 26 M V30 45 1 22 26 M V30 46 1 23 24 M V30 47 1 23 42 M V30 48 1 24 25 M V30 END BOND M V30 END CTAB M END [\V3000]

9daa9628c2f6cc423415489d1811e94b4583ae000829b63f5045bb5a038da776

[H]OC1([H])C([H])([H])N(C2C(F)C([H])C3C4O[K]56OC5(O6)C4C([H])N4C3C2OC([H])([H])C4([H])C([H])([H])[H])C([H])([H])C1([H])[H]

[XYZ] 42 K1 H16 C17 N2 O5 F1 C 3.071 0.754 -1.581 C 2.770 0.536 -0.097 C 2.409 1.842 0.610 O 1.245 2.398 0.027 C 0.154 1.560 -0.042 C -1.134 2.119 -0.154 N -1.382 3.464 -0.192 C -2.633 4.020 -0.736 C -2.300 5.467 -1.076 C -1.165 5.808 -0.101 O -0.398 6.928 -0.457 C -0.362 4.501 -0.032 C -2.202 1.188 -0.194 F -3.468 1.644 -0.241 C -2.038 -0.165 -0.157 C -0.748 -0.715 -0.069 C -0.567 -2.158 -0.055 O -1.534 -2.942 -0.126 C 0.809 -2.607 0.033 C 1.010 -4.153 -0.002 O 0.938 -4.756 1.082 O 1.095 -4.660 -1.135 C 1.827 -1.711 0.064 N 1.625 -0.363 0.045 C 0.348 0.169 -0.016 K -1.110 -5.336 -0.217 H 3.942 1.398 -1.692 H 2.222 1.225 -2.077 H 3.276 -0.200 -2.067 H 3.631 0.072 0.400 H 3.205 2.582 0.489 H 2.245 1.658 1.682 H -3.423 3.966 0.022 H -2.946 3.456 -1.619 H -3.162 6.123 -0.957 H -1.944 5.540 -2.106 H -1.584 6.039 0.889 H 0.086 6.827 -1.291 H 0.155 4.384 0.922 H 0.366 4.461 -0.850 H -2.901 -0.821 -0.194 H 2.866 -2.024 0.111[\XYZ]

[V2000] ChemNLP 3D 42 48 0 0 0 0 0 0 0 0999 V2000 3.0706 0.7539 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 0.5363 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 1.8419 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 2.3984 0.0272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1541 1.5596 -0.0424 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1342 2.1193 -0.1543 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3821 3.4644 -0.1918 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6335 4.0196 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3001 5.4666 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 5.8081 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 6.9279 -0.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 4.5008 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 1.1881 -0.1941 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4680 1.6439 -0.2409 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0384 -0.1651 -0.1567 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7484 -0.7150 -0.0691 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5670 -2.1580 -0.0553 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5338 -2.9420 -0.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8088 -2.6067 0.0334 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0100 -4.1532 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9378 -4.7564 1.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 -4.6605 -1.1352 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 -1.7109 0.0636 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6249 -0.3631 0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 0.1692 -0.0163 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1101 -5.3364 -0.2168 K 0 0 0 0 0 4 0 0 0 0 0 0 3.9420 1.3976 -1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 1.2246 -2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 -0.1996 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6309 0.0725 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 2.5824 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2449 1.6580 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4228 3.9656 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 3.4559 -1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1620 6.1230 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9438 5.5404 -2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5837 6.0394 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0861 6.8271 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1549 4.3843 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 4.4605 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9013 -0.8207 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8656 -2.0240 0.1106 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 24 1 0 2 30 1 0 3 4 1 0 3 31 1 0 3 32 1 0 4 5 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 33 1 0 8 34 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 10 37 1 0 11 38 1 0 12 39 1 0 12 40 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 41 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 19 1 0 18 26 1 0 19 20 1 0 19 23 1 0 20 21 1 0 20 22 1 0 20 26 1 0 21 26 1 0 22 26 1 0 23 24 1 0 23 42 1 0 24 25 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 48 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.070623 0.753862 -1.580975 0 M V30 2 C 2.769953 0.536273 -0.097329 0 M V30 3 C 2.408584 1.841912 0.610492 0 M V30 4 O 1.245103 2.398362 0.027202 0 M V30 5 C 0.154143 1.559646 -0.042397 0 VAL=3 M V30 6 C -1.134233 2.119323 -0.154316 0 VAL=3 M V30 7 N -1.382116 3.464391 -0.191799 0 M V30 8 C -2.633473 4.019623 -0.735849 0 M V30 9 C -2.300055 5.466558 -1.076386 0 M V30 10 C -1.164778 5.808144 -0.100865 0 M V30 11 O -0.397971 6.927874 -0.457072 0 M V30 12 C -0.362010 4.500847 -0.032442 0 M V30 13 C -2.202453 1.188068 -0.194132 0 VAL=3 M V30 14 F -3.468012 1.643858 -0.240870 0 M V30 15 C -2.038416 -0.165116 -0.156684 0 VAL=3 M V30 16 C -0.748371 -0.714973 -0.069131 0 VAL=3 M V30 17 C -0.566988 -2.158017 -0.055260 0 VAL=3 M V30 18 O -1.533841 -2.942007 -0.126044 0 M V30 19 C 0.808838 -2.606717 0.033441 0 VAL=3 M V30 20 C 1.010009 -4.153163 -0.002355 0 M V30 21 O 0.937844 -4.756446 1.082157 0 M V30 22 O 1.095016 -4.660482 -1.135184 0 M V30 23 C 1.826613 -1.710908 0.063557 0 VAL=3 M V30 24 N 1.624862 -0.363094 0.045095 0 M V30 25 C 0.347993 0.169196 -0.016301 0 VAL=3 M V30 26 K -1.110116 -5.336353 -0.216787 0 VAL=4 M V30 27 H 3.942044 1.397564 -1.691572 0 M V30 28 H 2.222400 1.224596 -2.077467 0 M V30 29 H 3.275522 -0.199606 -2.066773 0 M V30 30 H 3.630916 0.072497 0.399939 0 M V30 31 H 3.205178 2.582391 0.489044 0 M V30 32 H 2.244866 1.657963 1.681771 0 M V30 33 H -3.422820 3.965595 0.022049 0 M V30 34 H -2.945981 3.455896 -1.619484 0 M V30 35 H -3.161954 6.123037 -0.957436 0 M V30 36 H -1.943838 5.540423 -2.105542 0 M V30 37 H -1.583707 6.039390 0.888527 0 M V30 38 H 0.086092 6.827111 -1.291326 0 M V30 39 H 0.154920 4.384311 0.921892 0 M V30 40 H 0.366312 4.460500 -0.849957 0 M V30 41 H -2.901323 -0.820685 -0.194461 0 M V30 42 H 2.865577 -2.024016 0.110629 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 24 M V30 7 1 2 30 M V30 8 1 3 4 M V30 9 1 3 31 M V30 10 1 3 32 M V30 11 1 4 5 M V30 12 1 5 6 M V30 13 1 5 25 M V30 14 1 6 7 M V30 15 1 6 13 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 33 M V30 20 1 8 34 M V30 21 1 9 10 M V30 22 1 9 35 M V30 23 1 9 36 M V30 24 1 10 11 M V30 25 1 10 12 M V30 26 1 10 37 M V30 27 1 11 38 M V30 28 1 12 39 M V30 29 1 12 40 M V30 30 1 13 14 M V30 31 1 13 15 M V30 32 1 15 16 M V30 33 1 15 41 M V30 34 1 16 17 M V30 35 1 16 25 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 18 26 M V30 39 1 19 20 M V30 40 1 19 23 M V30 41 1 20 21 M V30 42 1 20 22 M V30 43 1 20 26 M V30 44 1 21 26 M V30 45 1 22 26 M V30 46 1 23 24 M V30 47 1 23 42 M V30 48 1 24 25 M V30 END BOND M V30 END CTAB M END [\V3000]

fc61bfd6e8c92fb486d4019310c172d9b0d3e9f1d4200d7ba8dc9c095ef78d12

[H]OC1([H])C([H])([H])N(C2C(F)C([H])C3C4O[K]56OC5(O6)C4C([H])N4C3C2OC([H])([H])C4([H])C([H])([H])[H])C([H])([H])C1([H])[H]

[XYZ] 42 K1 H16 C17 N2 O5 F1 C 3.069 0.746 -1.651 C 2.763 0.531 -0.168 C 2.402 1.836 0.541 O 1.239 2.389 -0.047 C 0.145 1.554 -0.115 C -1.144 2.118 -0.207 N -1.382 3.465 -0.209 C -2.653 4.056 -0.661 C -2.350 5.536 -0.883 C -1.127 5.805 0.007 O -0.348 6.901 -0.394 C -0.349 4.482 -0.033 C -2.212 1.187 -0.252 F -3.477 1.645 -0.301 C -2.048 -0.167 -0.209 C -0.759 -0.720 -0.124 C -0.577 -2.163 -0.075 O -1.539 -2.952 -0.158 C 0.797 -2.605 0.065 C 1.016 -4.147 0.145 O 0.804 -4.689 1.243 O 1.264 -4.718 -0.933 C 1.815 -1.710 0.057 N 1.615 -0.365 -0.024 C 0.338 0.165 -0.087 K -1.042 -5.348 -0.346 H 3.988 1.321 -1.763 H 2.255 1.285 -2.135 H 3.197 -0.215 -2.148 H 3.621 0.065 0.332 H 3.196 2.577 0.417 H 2.240 1.651 1.613 H -3.417 3.926 0.112 H -2.993 3.566 -1.578 H -3.198 6.165 -0.611 H -2.100 5.735 -1.928 H -1.450 6.026 1.033 H 0.031 6.783 -1.276 H 0.203 4.311 0.893 H 0.345 4.478 -0.881 H -2.913 -0.820 -0.225 H 2.853 -2.023 0.121[\XYZ]

[V2000] ChemNLP 3D 42 48 0 0 0 0 0 0 0 0999 V2000 3.0688 0.7455 -1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 0.5307 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4017 1.8359 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 2.3891 -0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 1.5541 -0.1152 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1439 2.1185 -0.2074 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3825 3.4649 -0.2093 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6531 4.0565 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3499 5.5355 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1266 5.8046 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3484 6.9014 -0.3941 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 4.4823 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2118 1.1869 -0.2515 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4771 1.6445 -0.3014 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0484 -0.1668 -0.2094 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7592 -0.7201 -0.1240 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5773 -2.1633 -0.0747 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5394 -2.9520 -0.1581 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7968 -2.6054 0.0653 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0157 -4.1474 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8036 -4.6891 1.2431 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 -4.7175 -0.9335 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 -1.7097 0.0571 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6154 -0.3651 -0.0235 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3377 0.1645 -0.0870 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0421 -5.3481 -0.3461 K 0 0 0 0 0 4 0 0 0 0 0 0 3.9877 1.3213 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2547 1.2847 -2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -0.2154 -2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6206 0.0652 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 2.5771 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 1.6515 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4174 3.9263 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9928 3.5663 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1980 6.1652 -0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1002 5.7347 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 6.0260 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 6.7829 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2029 4.3111 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 4.4780 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9132 -0.8204 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8531 -2.0226 0.1210 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 24 1 0 2 30 1 0 3 4 1 0 3 31 1 0 3 32 1 0 4 5 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 33 1 0 8 34 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 10 37 1 0 11 38 1 0 12 39 1 0 12 40 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 41 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 19 1 0 18 26 1 0 19 20 1 0 19 23 1 0 20 21 1 0 20 22 1 0 20 26 1 0 21 26 1 0 22 26 1 0 23 24 1 0 23 42 1 0 24 25 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 48 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.068799 0.745542 -1.651289 0 M V30 2 C 2.762969 0.530716 -0.167987 0 M V30 3 C 2.401730 1.835943 0.540602 0 M V30 4 O 1.239296 2.389113 -0.046703 0 M V30 5 C 0.144873 1.554121 -0.115197 0 VAL=3 M V30 6 C -1.143897 2.118471 -0.207447 0 VAL=3 M V30 7 N -1.382460 3.464855 -0.209326 0 M V30 8 C -2.653061 4.056463 -0.661398 0 M V30 9 C -2.349925 5.535537 -0.882883 0 M V30 10 C -1.126608 5.804643 0.007080 0 M V30 11 O -0.348362 6.901429 -0.394052 0 M V30 12 C -0.349490 4.482331 -0.032954 0 M V30 13 C -2.211816 1.186943 -0.251537 0 VAL=3 M V30 14 F -3.477057 1.644513 -0.301371 0 M V30 15 C -2.048448 -0.166843 -0.209398 0 VAL=3 M V30 16 C -0.759195 -0.720145 -0.123994 0 VAL=3 M V30 17 C -0.577274 -2.163279 -0.074723 0 VAL=3 M V30 18 O -1.539412 -2.951981 -0.158107 0 M V30 19 C 0.796813 -2.605376 0.065271 0 VAL=3 M V30 20 C 1.015718 -4.147371 0.145135 0 M V30 21 O 0.803601 -4.689055 1.243064 0 M V30 22 O 1.263970 -4.717540 -0.933490 0 M V30 23 C 1.815035 -1.709680 0.057148 0 VAL=3 M V30 24 N 1.615358 -0.365134 -0.023532 0 M V30 25 C 0.337734 0.164519 -0.087037 0 VAL=3 M V30 26 K -1.042145 -5.348075 -0.346110 0 VAL=4 M V30 27 H 3.987662 1.321268 -1.762996 0 M V30 28 H 2.254711 1.284721 -2.134738 0 M V30 29 H 3.196966 -0.215393 -2.148042 0 M V30 30 H 3.620564 0.065165 0.332098 0 M V30 31 H 3.196183 2.577072 0.417242 0 M V30 32 H 2.239636 1.651491 1.612801 0 M V30 33 H -3.417369 3.926304 0.112246 0 M V30 34 H -2.992804 3.566263 -1.578391 0 M V30 35 H -3.197955 6.165247 -0.610847 0 M V30 36 H -2.100180 5.734686 -1.928198 0 M V30 37 H -1.450472 6.026024 1.033486 0 M V30 38 H 0.031014 6.782861 -1.276353 0 M V30 39 H 0.202854 4.311083 0.892512 0 M V30 40 H 0.344644 4.477964 -0.881440 0 M V30 41 H -2.913205 -0.820416 -0.225378 0 M V30 42 H 2.853145 -2.022571 0.120951 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 24 M V30 7 1 2 30 M V30 8 1 3 4 M V30 9 1 3 31 M V30 10 1 3 32 M V30 11 1 4 5 M V30 12 1 5 6 M V30 13 1 5 25 M V30 14 1 6 7 M V30 15 1 6 13 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 33 M V30 20 1 8 34 M V30 21 1 9 10 M V30 22 1 9 35 M V30 23 1 9 36 M V30 24 1 10 11 M V30 25 1 10 12 M V30 26 1 10 37 M V30 27 1 11 38 M V30 28 1 12 39 M V30 29 1 12 40 M V30 30 1 13 14 M V30 31 1 13 15 M V30 32 1 15 16 M V30 33 1 15 41 M V30 34 1 16 17 M V30 35 1 16 25 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 18 26 M V30 39 1 19 20 M V30 40 1 19 23 M V30 41 1 20 21 M V30 42 1 20 22 M V30 43 1 20 26 M V30 44 1 21 26 M V30 45 1 22 26 M V30 46 1 23 24 M V30 47 1 23 42 M V30 48 1 24 25 M V30 END BOND M V30 END CTAB M END [\V3000]

dbf734cd0c4602c2ad62fb247b537043d5c9494b4411c60ae1eed608972a8adb

[H]OC1([H])C([H])([H])N(C2C(F)C([H])C3C4O[K]56OC5(O6)C4C([H])N4C3C2OC([H])([H])C4([H])C([H])([H])[H])C([H])([H])C1([H])[H]

[XYZ] 42 K1 H16 C17 N2 O5 F1 C 3.168 0.659 -1.537 C 2.871 0.406 -0.058 C 2.584 1.700 0.702 O 1.445 2.336 0.152 C 0.314 1.559 0.045 C -0.942 2.186 -0.067 N -1.135 3.543 -0.075 C -0.055 4.528 0.086 C -0.757 5.871 -0.054 C -1.846 5.568 -1.091 O -2.896 6.496 -1.120 C -2.308 4.149 -0.718 C -2.058 1.313 -0.118 F -3.296 1.840 -0.151 C -1.967 -0.047 -0.096 C -0.707 -0.667 -0.030 C -0.599 -2.119 -0.043 O -1.604 -2.854 -0.117 C 0.754 -2.637 0.018 C 0.887 -4.191 -0.051 O 0.736 -4.820 1.010 O 1.006 -4.670 -1.194 C 1.816 -1.794 0.046 N 1.682 -0.438 0.068 C 0.434 0.159 0.034 K -1.268 -5.245 -0.464 H 4.129 1.162 -1.645 H 2.393 1.282 -1.983 H 3.206 -0.287 -2.077 H 3.711 -0.119 0.413 H 3.414 2.405 0.598 H 2.422 1.482 1.768 H 0.698 4.408 -0.700 H 0.419 4.401 1.061 H -0.077 6.658 -0.380 H -1.217 6.174 0.892 H -1.416 5.568 -2.102 H -3.281 6.643 -0.246 H -2.610 3.573 -1.596 H -3.147 4.197 -0.016 H -2.865 -0.652 -0.118 H 2.838 -2.160 0.065[\XYZ]

[V2000] ChemNLP 3D 42 48 0 0 0 0 0 0 0 0999 V2000 3.1680 0.6588 -1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8711 0.4059 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 1.7001 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4454 2.3362 0.1521 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 1.5587 0.0446 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9423 2.1857 -0.0669 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1353 3.5433 -0.0753 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0548 4.5278 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 5.8710 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8459 5.5679 -1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8961 6.4959 -1.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3076 4.1488 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0581 1.3134 -0.1176 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2957 1.8400 -0.1505 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9669 -0.0470 -0.0961 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7072 -0.6670 -0.0297 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5991 -2.1189 -0.0430 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6038 -2.8540 -0.1166 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7536 -2.6369 0.0185 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8866 -4.1907 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7357 -4.8200 1.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 -4.6701 -1.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -1.7937 0.0465 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6823 -0.4380 0.0681 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4335 0.1588 0.0343 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2684 -5.2452 -0.4643 K 0 0 0 0 0 4 0 0 0 0 0 0 4.1287 1.1621 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 1.2818 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 -0.2867 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 -0.1191 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 2.4050 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 1.4821 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 4.4083 -0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 4.4012 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0771 6.6580 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2171 6.1738 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4158 5.5680 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 6.6435 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6097 3.5731 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1475 4.1965 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8653 -0.6521 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 -2.1596 0.0645 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 24 1 0 2 30 1 0 3 4 1 0 3 31 1 0 3 32 1 0 4 5 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 33 1 0 8 34 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 10 37 1 0 11 38 1 0 12 39 1 0 12 40 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 41 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 19 1 0 18 26 1 0 19 20 1 0 19 23 1 0 20 21 1 0 20 22 1 0 20 26 1 0 21 26 1 0 22 26 1 0 23 24 1 0 23 42 1 0 24 25 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 48 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.168002 0.658771 -1.537480 0 M V30 2 C 2.871123 0.405907 -0.058191 0 M V30 3 C 2.583816 1.700085 0.702125 0 M V30 4 O 1.445387 2.336161 0.152121 0 M V30 5 C 0.313520 1.558732 0.044562 0 VAL=3 M V30 6 C -0.942300 2.185742 -0.066870 0 VAL=3 M V30 7 N -1.135263 3.543277 -0.075299 0 M V30 8 C -0.054837 4.527799 0.086434 0 M V30 9 C -0.757258 5.870979 -0.053758 0 M V30 10 C -1.845948 5.567854 -1.090654 0 M V30 11 O -2.896090 6.495932 -1.120410 0 M V30 12 C -2.307634 4.148807 -0.717763 0 M V30 13 C -2.058120 1.313370 -0.117640 0 VAL=3 M V30 14 F -3.295683 1.839996 -0.150517 0 M V30 15 C -1.966873 -0.047032 -0.096093 0 VAL=3 M V30 16 C -0.707220 -0.666962 -0.029682 0 VAL=3 M V30 17 C -0.599126 -2.118888 -0.043000 0 VAL=3 M V30 18 O -1.603837 -2.854034 -0.116566 0 M V30 19 C 0.753556 -2.636854 0.018496 0 VAL=3 M V30 20 C 0.886591 -4.190709 -0.050677 0 M V30 21 O 0.735693 -4.820024 1.009622 0 M V30 22 O 1.006108 -4.670118 -1.193552 0 M V30 23 C 1.815682 -1.793738 0.046474 0 VAL=3 M V30 24 N 1.682306 -0.437956 0.068137 0 M V30 25 C 0.433505 0.158766 0.034256 0 VAL=3 M V30 26 K -1.268353 -5.245200 -0.464308 0 VAL=4 M V30 27 H 4.128651 1.162051 -1.645157 0 M V30 28 H 2.392592 1.281847 -1.982569 0 M V30 29 H 3.205753 -0.286685 -2.077078 0 M V30 30 H 3.711085 -0.119110 0.412747 0 M V30 31 H 3.413890 2.405049 0.598223 0 M V30 32 H 2.421904 1.482070 1.768025 0 M V30 33 H 0.697748 4.408259 -0.700288 0 M V30 34 H 0.419025 4.401156 1.061460 0 M V30 35 H -0.077070 6.657997 -0.379542 0 M V30 36 H -1.217084 6.173818 0.891677 0 M V30 37 H -1.415798 5.568048 -2.102458 0 M V30 38 H -3.280503 6.643492 -0.245863 0 M V30 39 H -2.609688 3.573073 -1.596314 0 M V30 40 H -3.147481 4.196537 -0.015600 0 M V30 41 H -2.865341 -0.652145 -0.118358 0 M V30 42 H 2.838416 -2.159601 0.064541 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 24 M V30 7 1 2 30 M V30 8 1 3 4 M V30 9 1 3 31 M V30 10 1 3 32 M V30 11 1 4 5 M V30 12 1 5 6 M V30 13 1 5 25 M V30 14 1 6 7 M V30 15 1 6 13 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 33 M V30 20 1 8 34 M V30 21 1 9 10 M V30 22 1 9 35 M V30 23 1 9 36 M V30 24 1 10 11 M V30 25 1 10 12 M V30 26 1 10 37 M V30 27 1 11 38 M V30 28 1 12 39 M V30 29 1 12 40 M V30 30 1 13 14 M V30 31 1 13 15 M V30 32 1 15 16 M V30 33 1 15 41 M V30 34 1 16 17 M V30 35 1 16 25 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 18 26 M V30 39 1 19 20 M V30 40 1 19 23 M V30 41 1 20 21 M V30 42 1 20 22 M V30 43 1 20 26 M V30 44 1 21 26 M V30 45 1 22 26 M V30 46 1 23 24 M V30 47 1 23 42 M V30 48 1 24 25 M V30 END BOND M V30 END CTAB M END [\V3000]

f9fdac047f982c3064f0acba70975c40f0eb88e25d3239e50185ba43650a9b31

[H]OC1([H])C([H])([H])N(C2C(F)C([H])C3C(O)C(C(O)O[Li])C([H])N4C3C2OC([H])([H])C4([H])C([H])([H])[H])C([H])([H])C1([H])[H]

[XYZ] 42 Li1 H16 C17 N2 O5 F1 C 3.372 0.716 -1.181 C 2.906 0.349 0.228 C 2.536 1.582 1.049 O 1.486 2.283 0.407 C 0.372 1.536 0.097 C -0.854 2.193 -0.128 N -1.022 3.549 -0.064 C 0.002 4.491 0.409 C -0.687 5.847 0.339 C -1.603 5.694 -0.882 O -2.640 6.633 -0.958 C -2.100 4.243 -0.774 C -1.958 1.346 -0.396 F -3.172 1.899 -0.563 C -1.885 -0.015 -0.452 C -0.653 -0.664 -0.259 C -0.561 -2.115 -0.319 O -1.586 -2.806 -0.543 C 0.752 -2.663 -0.108 C 1.059 -4.183 -0.103 O 0.064 -4.949 -0.257 O 2.231 -4.504 0.055 C 1.811 -1.826 0.092 N 1.705 -0.482 0.147 C 0.476 0.140 -0.001 Li -1.569 -4.580 -0.543 H 4.324 1.243 -1.132 H 2.640 1.357 -1.672 H 3.500 -0.187 -1.778 H 3.682 -0.225 0.748 H 3.380 2.275 1.116 H 2.231 1.283 2.062 H 0.876 4.470 -0.251 H 0.311 4.228 1.423 H 0.026 6.665 0.226 H -1.288 6.030 1.234 H -1.019 5.821 -1.805 H -3.237 6.613 -0.195 H -2.271 3.792 -1.756 H -3.031 4.202 -0.198 H -2.781 -0.597 -0.630 H 2.810 -2.234 0.229[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 3.3722 0.7156 -1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 0.3490 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 1.5824 1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4863 2.2829 0.4072 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3716 1.5362 0.0967 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8537 2.1930 -0.1282 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0220 3.5492 -0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 4.4915 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 5.8474 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6031 5.6939 -0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6403 6.6334 -0.9584 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 4.2425 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 1.3458 -0.3964 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1718 1.8994 -0.5630 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8852 -0.0152 -0.4518 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6530 -0.6639 -0.2588 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5610 -2.1153 -0.3185 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5862 -2.8055 -0.5427 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7519 -2.6635 -0.1081 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0595 -4.1826 -0.1026 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0636 -4.9486 -0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2308 -4.5038 0.0555 O 0 0 0 0 0 1 0 0 0 0 0 0 1.8115 -1.8255 0.0919 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7048 -0.4823 0.1469 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4758 0.1402 -0.0007 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5692 -4.5800 -0.5431 Li 0 0 0 0 0 1 0 0 0 0 0 0 4.3245 1.2433 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 1.3568 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4999 -0.1866 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 -0.2253 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 2.2746 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2306 1.2832 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 4.4697 -0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3107 4.2284 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 6.6650 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 6.0299 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0190 5.8215 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 6.6130 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2714 3.7917 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0310 4.2020 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7811 -0.5969 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 -2.2340 0.2291 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 24 1 0 2 30 1 0 3 4 1 0 3 31 1 0 3 32 1 0 4 5 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 33 1 0 8 34 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 10 37 1 0 11 38 1 0 12 39 1 0 12 40 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 41 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 23 1 0 20 21 1 0 20 22 1 0 21 26 1 0 23 24 1 0 23 42 1 0 24 25 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.372220 0.715579 -1.181121 0 M V30 2 C 2.906450 0.348958 0.228257 0 M V30 3 C 2.535738 1.582364 1.049356 0 M V30 4 O 1.486316 2.282935 0.407202 0 M V30 5 C 0.371645 1.536160 0.096701 0 VAL=3 M V30 6 C -0.853682 2.192959 -0.128178 0 VAL=3 M V30 7 N -1.021960 3.549203 -0.064158 0 M V30 8 C 0.002005 4.491466 0.409115 0 M V30 9 C -0.687052 5.847418 0.339235 0 M V30 10 C -1.603113 5.693933 -0.882475 0 M V30 11 O -2.640321 6.633357 -0.958351 0 M V30 12 C -2.100142 4.242543 -0.774441 0 M V30 13 C -1.957626 1.345791 -0.396396 0 VAL=3 M V30 14 F -3.171786 1.899445 -0.562962 0 M V30 15 C -1.885240 -0.015205 -0.451798 0 VAL=3 M V30 16 C -0.652955 -0.663949 -0.258810 0 VAL=3 M V30 17 C -0.561040 -2.115342 -0.318510 0 VAL=3 M V30 18 O -1.586248 -2.805516 -0.542724 0 VAL=1 M V30 19 C 0.751884 -2.663477 -0.108135 0 VAL=3 M V30 20 C 1.059460 -4.182607 -0.102606 0 VAL=3 M V30 21 O 0.063632 -4.948611 -0.256967 0 M V30 22 O 2.230833 -4.503768 0.055470 0 VAL=1 M V30 23 C 1.811497 -1.825512 0.091892 0 VAL=3 M V30 24 N 1.704786 -0.482315 0.146865 0 M V30 25 C 0.475808 0.140189 -0.000736 0 VAL=3 M V30 26 Li -1.569218 -4.580044 -0.543070 0 VAL=1 M V30 27 H 4.324488 1.243318 -1.132273 0 M V30 28 H 2.640204 1.356797 -1.671591 0 M V30 29 H 3.499853 -0.186574 -1.777825 0 M V30 30 H 3.682279 -0.225334 0.747707 0 M V30 31 H 3.379862 2.274575 1.116307 0 M V30 32 H 2.230620 1.283160 2.062402 0 M V30 33 H 0.875956 4.469676 -0.251077 0 M V30 34 H 0.310686 4.228367 1.423348 0 M V30 35 H 0.025559 6.664986 0.225943 0 M V30 36 H -1.288236 6.029944 1.234122 0 M V30 37 H -1.018964 5.821487 -1.804998 0 M V30 38 H -3.237205 6.612972 -0.195467 0 M V30 39 H -2.271375 3.791664 -1.755565 0 M V30 40 H -3.030980 4.202033 -0.198308 0 M V30 41 H -2.781128 -0.596864 -0.629710 0 M V30 42 H 2.809686 -2.233960 0.229128 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 24 M V30 7 1 2 30 M V30 8 1 3 4 M V30 9 1 3 31 M V30 10 1 3 32 M V30 11 1 4 5 M V30 12 1 5 6 M V30 13 1 5 25 M V30 14 1 6 7 M V30 15 1 6 13 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 33 M V30 20 1 8 34 M V30 21 1 9 10 M V30 22 1 9 35 M V30 23 1 9 36 M V30 24 1 10 11 M V30 25 1 10 12 M V30 26 1 10 37 M V30 27 1 11 38 M V30 28 1 12 39 M V30 29 1 12 40 M V30 30 1 13 14 M V30 31 1 13 15 M V30 32 1 15 16 M V30 33 1 15 41 M V30 34 1 16 17 M V30 35 1 16 25 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 19 20 M V30 39 1 19 23 M V30 40 1 20 21 M V30 41 1 20 22 M V30 42 1 21 26 M V30 43 1 23 24 M V30 44 1 23 42 M V30 45 1 24 25 M V30 END BOND M V30 END CTAB M END [\V3000]

b8e6ecd789b07a66c9c56e8ab40a7b0a663b95041be7e46dca0b4e02f569123c

[H]OC1([H])C([H])([H])N(C2C(F)C([H])C3C(O)C(C(O)O[Li])C([H])N4C3C2OC([H])([H])C4([H])C([H])([H])[H])C([H])([H])C1([H])[H]

[XYZ] 42 Li1 H16 C17 N2 O5 F1 C 3.395 0.728 -1.094 C 2.900 0.347 0.302 C 2.514 1.571 1.131 O 1.476 2.278 0.478 C 0.366 1.537 0.141 C -0.854 2.196 -0.101 N -1.022 3.556 -0.045 C 0.059 4.502 0.269 C -0.594 5.872 0.146 C -1.638 5.672 -0.961 O -2.696 6.595 -0.919 C -2.107 4.220 -0.778 C -1.960 1.349 -0.360 F -3.177 1.896 -0.530 C -1.887 -0.013 -0.412 C -0.656 -0.662 -0.219 C -0.566 -2.113 -0.285 O -1.597 -2.798 -0.496 C 0.751 -2.662 -0.110 C 1.064 -4.178 -0.195 O 2.245 -4.499 -0.157 O 0.061 -4.943 -0.303 C 1.810 -1.823 0.095 N 1.699 -0.482 0.191 C 0.471 0.141 0.044 Li -1.578 -4.572 -0.541 H 4.346 1.254 -1.021 H 2.672 1.374 -1.593 H 3.538 -0.168 -1.696 H 3.664 -0.235 0.832 H 3.357 2.263 1.217 H 2.196 1.264 2.139 H 0.878 4.402 -0.451 H 0.437 4.316 1.277 H 0.132 6.646 -0.105 H -1.092 6.156 1.076 H -1.168 5.795 -1.946 H -3.172 6.560 -0.076 H -2.283 3.724 -1.737 H -3.030 4.193 -0.190 H -2.780 -0.597 -0.598 H 2.813 -2.231 0.198[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 3.3951 0.7279 -1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9004 0.3475 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 1.5714 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4764 2.2779 0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 1.5373 0.1412 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8538 2.1964 -0.1006 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0221 3.5563 -0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 4.5021 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5939 5.8723 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6379 5.6723 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6957 6.5947 -0.9188 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1073 4.2196 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 1.3486 -0.3595 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1766 1.8959 -0.5296 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8873 -0.0126 -0.4117 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6560 -0.6617 -0.2187 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5661 -2.1129 -0.2852 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5967 -2.7982 -0.4961 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7513 -2.6616 -0.1099 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0640 -4.1776 -0.1955 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2453 -4.4993 -0.1568 O 0 0 0 0 0 1 0 0 0 0 0 0 0.0614 -4.9431 -0.3028 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8101 -1.8235 0.0952 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6993 -0.4823 0.1906 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 0.1409 0.0441 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5782 -4.5724 -0.5411 Li 0 0 0 0 0 1 0 0 0 0 0 0 4.3463 1.2539 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6721 1.3735 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5381 -0.1683 -1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6640 -0.2347 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3571 2.2631 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 1.2639 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 4.4025 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4373 4.3155 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1323 6.6464 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 6.1564 1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 5.7953 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1719 6.5604 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 3.7242 -1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 4.1928 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 -0.5967 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 -2.2310 0.1979 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 24 1 0 2 30 1 0 3 4 1 0 3 31 1 0 3 32 1 0 4 5 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 33 1 0 8 34 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 10 37 1 0 11 38 1 0 12 39 1 0 12 40 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 41 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 23 1 0 20 21 1 0 20 22 1 0 22 26 1 0 23 24 1 0 23 42 1 0 24 25 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.395134 0.727901 -1.094489 0 M V30 2 C 2.900424 0.347477 0.302059 0 M V30 3 C 2.514311 1.571373 1.131357 0 M V30 4 O 1.476410 2.277896 0.478068 0 M V30 5 C 0.366013 1.537280 0.141202 0 VAL=3 M V30 6 C -0.853821 2.196443 -0.100632 0 VAL=3 M V30 7 N -1.022060 3.556347 -0.045185 0 M V30 8 C 0.058566 4.502061 0.269406 0 M V30 9 C -0.593901 5.872268 0.146080 0 M V30 10 C -1.637888 5.672321 -0.961377 0 M V30 11 O -2.695701 6.594714 -0.918770 0 M V30 12 C -2.107340 4.219577 -0.778224 0 M V30 13 C -1.959895 1.348621 -0.359524 0 VAL=3 M V30 14 F -3.176584 1.895936 -0.529590 0 M V30 15 C -1.887337 -0.012552 -0.411714 0 VAL=3 M V30 16 C -0.655973 -0.661714 -0.218667 0 VAL=3 M V30 17 C -0.566139 -2.112851 -0.285153 0 VAL=3 M V30 18 O -1.596665 -2.798211 -0.496056 0 VAL=1 M V30 19 C 0.751269 -2.661647 -0.109898 0 VAL=3 M V30 20 C 1.064046 -4.177635 -0.195455 0 VAL=3 M V30 21 O 2.245329 -4.499287 -0.156782 0 VAL=1 M V30 22 O 0.061442 -4.943137 -0.302769 0 M V30 23 C 1.810084 -1.823478 0.095228 0 VAL=3 M V30 24 N 1.699276 -0.482324 0.190591 0 M V30 25 C 0.471113 0.140924 0.044087 0 VAL=3 M V30 26 Li -1.578216 -4.572352 -0.541139 0 VAL=1 M V30 27 H 4.346305 1.253923 -1.020869 0 M V30 28 H 2.672140 1.373527 -1.593240 0 M V30 29 H 3.538103 -0.168326 -1.695882 0 M V30 30 H 3.664011 -0.234707 0.832294 0 M V30 31 H 3.357109 2.263114 1.216511 0 M V30 32 H 2.196367 1.263896 2.138518 0 M V30 33 H 0.878321 4.402478 -0.450951 0 M V30 34 H 0.437322 4.315525 1.276860 0 M V30 35 H 0.132277 6.646435 -0.104889 0 M V30 36 H -1.092034 6.156435 1.075720 0 M V30 37 H -1.168111 5.795326 -1.946190 0 M V30 38 H -3.171888 6.560370 -0.075914 0 M V30 39 H -2.283209 3.724180 -1.736609 0 M V30 40 H -3.029835 4.192757 -0.189943 0 M V30 41 H -2.780012 -0.596741 -0.598236 0 M V30 42 H 2.812989 -2.230963 0.197865 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 24 M V30 7 1 2 30 M V30 8 1 3 4 M V30 9 1 3 31 M V30 10 1 3 32 M V30 11 1 4 5 M V30 12 1 5 6 M V30 13 1 5 25 M V30 14 1 6 7 M V30 15 1 6 13 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 33 M V30 20 1 8 34 M V30 21 1 9 10 M V30 22 1 9 35 M V30 23 1 9 36 M V30 24 1 10 11 M V30 25 1 10 12 M V30 26 1 10 37 M V30 27 1 11 38 M V30 28 1 12 39 M V30 29 1 12 40 M V30 30 1 13 14 M V30 31 1 13 15 M V30 32 1 15 16 M V30 33 1 15 41 M V30 34 1 16 17 M V30 35 1 16 25 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 19 20 M V30 39 1 19 23 M V30 40 1 20 21 M V30 41 1 20 22 M V30 42 1 22 26 M V30 43 1 23 24 M V30 44 1 23 42 M V30 45 1 24 25 M V30 END BOND M V30 END CTAB M END [\V3000]

a46c5115336530353a7f5805c9026294ca19fe181b5f12fe785eda38ff7473e5

[H]OC1([H])C([H])([H])N(C2C(F)C([H])C3C(O)C(C(O)O[Li])C([H])N4C3C2OC([H])([H])C4([H])C([H])([H])[H])C([H])([H])C1([H])[H]

[XYZ] 42 Li1 H16 C17 N2 O5 F1 C 3.330 0.768 -1.177 C 2.806 0.481 0.230 C 2.365 1.755 0.947 O 1.301 2.356 0.234 C 0.211 1.548 -0.004 C -1.052 2.137 -0.215 N -1.276 3.486 -0.178 C -2.468 4.116 -0.772 C -2.117 5.595 -0.907 C -0.998 5.814 0.123 O -0.156 6.901 -0.158 C -0.249 4.476 0.137 C -2.117 1.225 -0.422 F -3.364 1.705 -0.585 C -1.975 -0.132 -0.431 C -0.709 -0.711 -0.235 C -0.544 -2.156 -0.254 O -1.536 -2.903 -0.444 C 0.798 -2.632 -0.050 C 1.187 -4.133 -0.060 O 0.258 -4.941 -0.353 O 2.352 -4.400 0.206 C 1.812 -1.737 0.133 N 1.639 -0.399 0.150 C 0.383 0.156 -0.028 Li -1.399 -4.660 -0.594 H 4.260 1.334 -1.119 H 2.600 1.344 -1.745 H 3.522 -0.168 -1.700 H 3.572 -0.032 0.823 H 3.178 2.487 0.971 H 2.054 1.525 1.977 H -3.327 3.976 -0.107 H -2.694 3.659 -1.740 H -2.981 6.233 -0.711 H -1.749 5.822 -1.911 H -1.433 6.019 1.111 H 0.317 6.795 -0.996 H 0.194 4.271 1.113 H 0.535 4.476 -0.630 H -2.840 -0.767 -0.579 H 2.830 -2.090 0.274[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 3.3303 0.7680 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8062 0.4809 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3652 1.7550 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 2.3564 0.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2108 1.5480 -0.0038 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0522 2.1375 -0.2150 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2756 3.4862 -0.1785 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 4.1159 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1174 5.5953 -0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 5.8143 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1564 6.9014 -0.1583 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2487 4.4761 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1174 1.2249 -0.4221 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3639 1.7055 -0.5849 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 -0.1320 -0.4310 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7086 -0.7113 -0.2351 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5439 -2.1565 -0.2541 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5362 -2.9030 -0.4440 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7976 -2.6324 -0.0496 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1869 -4.1330 -0.0599 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2584 -4.9415 -0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3522 -4.4002 0.2059 O 0 0 0 0 0 1 0 0 0 0 0 0 1.8119 -1.7370 0.1328 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6390 -0.3993 0.1500 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 0.1565 -0.0279 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3987 -4.6595 -0.5939 Li 0 0 0 0 0 1 0 0 0 0 0 0 4.2601 1.3339 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6004 1.3442 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 -0.1678 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5718 -0.0323 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1778 2.4869 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 1.5255 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 3.9760 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 3.6592 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 6.2328 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 5.8223 -1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 6.0190 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 6.7950 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 4.2711 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 4.4763 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8397 -0.7673 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8303 -2.0902 0.2743 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 24 1 0 2 30 1 0 3 4 1 0 3 31 1 0 3 32 1 0 4 5 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 33 1 0 8 34 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 10 37 1 0 11 38 1 0 12 39 1 0 12 40 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 41 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 23 1 0 20 21 1 0 20 22 1 0 21 26 1 0 23 24 1 0 23 42 1 0 24 25 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.330274 0.767981 -1.177327 0 M V30 2 C 2.806247 0.480903 0.229899 0 M V30 3 C 2.365240 1.755025 0.947477 0 M V30 4 O 1.300705 2.356352 0.234161 0 M V30 5 C 0.210789 1.548012 -0.003843 0 VAL=3 M V30 6 C -1.052208 2.137456 -0.214971 0 VAL=3 M V30 7 N -1.275577 3.486195 -0.178470 0 M V30 8 C -2.467851 4.115881 -0.771839 0 M V30 9 C -2.117431 5.595257 -0.907090 0 M V30 10 C -0.998466 5.814291 0.123207 0 M V30 11 O -0.156352 6.901421 -0.158308 0 M V30 12 C -0.248697 4.476147 0.136687 0 M V30 13 C -2.117373 1.224909 -0.422068 0 VAL=3 M V30 14 F -3.363892 1.705454 -0.584885 0 M V30 15 C -1.974676 -0.132013 -0.431002 0 VAL=3 M V30 16 C -0.708568 -0.711308 -0.235083 0 VAL=3 M V30 17 C -0.543934 -2.156461 -0.254064 0 VAL=3 M V30 18 O -1.536245 -2.902987 -0.443972 0 VAL=1 M V30 19 C 0.797598 -2.632448 -0.049557 0 VAL=3 M V30 20 C 1.186903 -4.133037 -0.059907 0 VAL=3 M V30 21 O 0.258396 -4.941497 -0.353263 0 M V30 22 O 2.352246 -4.400212 0.205924 0 VAL=1 M V30 23 C 1.811893 -1.737036 0.132768 0 VAL=3 M V30 24 N 1.638978 -0.399281 0.150035 0 M V30 25 C 0.382628 0.156458 -0.027934 0 VAL=3 M V30 26 Li -1.398735 -4.659510 -0.593920 0 VAL=1 M V30 27 H 4.260092 1.333860 -1.119363 0 M V30 28 H 2.600409 1.344233 -1.744836 0 M V30 29 H 3.521917 -0.167836 -1.700291 0 M V30 30 H 3.571769 -0.032257 0.822779 0 M V30 31 H 3.177753 2.486880 0.970680 0 M V30 32 H 2.054004 1.525491 1.976970 0 M V30 33 H -3.326572 3.975998 -0.106992 0 M V30 34 H -2.693991 3.659248 -1.739867 0 M V30 35 H -2.980574 6.232763 -0.711382 0 M V30 36 H -1.748567 5.822292 -1.910544 0 M V30 37 H -1.432726 6.019033 1.111471 0 M V30 38 H 0.317182 6.794978 -0.995551 0 M V30 39 H 0.193538 4.271092 1.113068 0 M V30 40 H 0.535017 4.476265 -0.629674 0 M V30 41 H -2.839718 -0.767338 -0.578888 0 M V30 42 H 2.830332 -2.090169 0.274324 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 24 M V30 7 1 2 30 M V30 8 1 3 4 M V30 9 1 3 31 M V30 10 1 3 32 M V30 11 1 4 5 M V30 12 1 5 6 M V30 13 1 5 25 M V30 14 1 6 7 M V30 15 1 6 13 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 33 M V30 20 1 8 34 M V30 21 1 9 10 M V30 22 1 9 35 M V30 23 1 9 36 M V30 24 1 10 11 M V30 25 1 10 12 M V30 26 1 10 37 M V30 27 1 11 38 M V30 28 1 12 39 M V30 29 1 12 40 M V30 30 1 13 14 M V30 31 1 13 15 M V30 32 1 15 16 M V30 33 1 15 41 M V30 34 1 16 17 M V30 35 1 16 25 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 19 20 M V30 39 1 19 23 M V30 40 1 20 21 M V30 41 1 20 22 M V30 42 1 21 26 M V30 43 1 23 24 M V30 44 1 23 42 M V30 45 1 24 25 M V30 END BOND M V30 END CTAB M END [\V3000]

7ff9b2ee227aba0805b715da1298b242c69700243b8a1d601f0f51e58224c59b

[H]OC1([H])C([H])([H])N(C2C(F)C([H])C3C(O)C(C(O)O[Li])C([H])N4C3C2OC([H])([H])C4([H])C([H])([H])[H])C([H])([H])C1([H])[H]

[XYZ] 42 Li1 H16 C17 N2 O5 F1 C 3.335 0.723 -1.169 C 2.905 0.348 0.249 C 2.548 1.578 1.081 O 1.490 2.280 0.456 C 0.373 1.538 0.142 C -0.848 2.197 -0.100 N -1.016 3.560 -0.062 C 0.077 4.499 0.220 C -0.564 5.874 0.099 C -1.666 5.690 -0.953 O -2.750 6.568 -0.771 C -2.086 4.213 -0.829 C -1.958 1.349 -0.339 F -3.174 1.899 -0.503 C -1.891 -0.013 -0.377 C -0.658 -0.662 -0.193 C -0.567 -2.112 -0.269 O -1.596 -2.797 -0.493 C 0.749 -2.662 -0.087 C 1.058 -4.179 -0.154 O 0.074 -4.934 -0.407 O 2.221 -4.511 0.044 C 1.810 -1.827 0.117 N 1.703 -0.484 0.193 C 0.473 0.141 0.054 Li -1.561 -4.558 -0.657 H 4.271 1.280 -1.138 H 2.576 1.341 -1.647 H 3.479 -0.174 -1.769 H 3.693 -0.227 0.749 H 3.392 2.272 1.136 H 2.258 1.277 2.098 H 0.885 4.383 -0.511 H 0.469 4.321 1.222 H 0.161 6.634 -0.193 H -1.012 6.178 1.050 H -1.278 5.891 -1.960 H -3.041 6.569 0.151 H -2.198 3.739 -1.809 H -3.038 4.143 -0.297 H -2.787 -0.595 -0.550 H 2.810 -2.238 0.230[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 3.3350 0.7227 -1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9051 0.3477 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5476 1.5782 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4896 2.2803 0.4561 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3732 1.5383 0.1422 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8477 2.1974 -0.0996 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0164 3.5599 -0.0622 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 4.4991 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5636 5.8739 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6663 5.6895 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7497 6.5677 -0.7715 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 4.2127 -0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9578 1.3491 -0.3390 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1740 1.8989 -0.5028 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 -0.0130 -0.3766 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6579 -0.6616 -0.1928 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5669 -2.1122 -0.2687 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5955 -2.7969 -0.4930 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7491 -2.6624 -0.0874 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0584 -4.1792 -0.1539 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0736 -4.9336 -0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 -4.5114 0.0441 O 0 0 0 0 0 1 0 0 0 0 0 0 1.8099 -1.8267 0.1165 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7027 -0.4845 0.1928 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4734 0.1406 0.0540 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5613 -4.5585 -0.6573 Li 0 0 0 0 0 1 0 0 0 0 0 0 4.2708 1.2800 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5756 1.3409 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 -0.1744 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6934 -0.2272 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3918 2.2723 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 1.2765 2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8854 4.3829 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 4.3206 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1608 6.6341 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0123 6.1781 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2783 5.8907 -1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0415 6.5686 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1975 3.7389 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0384 4.1429 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7872 -0.5951 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 -2.2380 0.2305 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 24 1 0 2 30 1 0 3 4 1 0 3 31 1 0 3 32 1 0 4 5 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 33 1 0 8 34 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 10 37 1 0 11 38 1 0 12 39 1 0 12 40 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 41 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 23 1 0 20 21 1 0 20 22 1 0 21 26 1 0 23 24 1 0 23 42 1 0 24 25 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.335033 0.722657 -1.168795 0 M V30 2 C 2.905118 0.347660 0.249400 0 M V30 3 C 2.547592 1.578217 1.081133 0 M V30 4 O 1.489571 2.280327 0.456104 0 M V30 5 C 0.373154 1.538267 0.142222 0 VAL=3 M V30 6 C -0.847693 2.197433 -0.099601 0 VAL=3 M V30 7 N -1.016443 3.559861 -0.062199 0 M V30 8 C 0.077214 4.499118 0.219599 0 M V30 9 C -0.563627 5.873919 0.099179 0 M V30 10 C -1.666297 5.689548 -0.952743 0 M V30 11 O -2.749690 6.567653 -0.771482 0 M V30 12 C -2.085743 4.212749 -0.829286 0 M V30 13 C -1.957835 1.349147 -0.339029 0 VAL=3 M V30 14 F -3.173961 1.898866 -0.502817 0 M V30 15 C -1.890634 -0.013027 -0.376579 0 VAL=3 M V30 16 C -0.657942 -0.661637 -0.192817 0 VAL=3 M V30 17 C -0.566853 -2.112158 -0.268651 0 VAL=3 M V30 18 O -1.595504 -2.796940 -0.492952 0 VAL=1 M V30 19 C 0.749081 -2.662398 -0.087421 0 VAL=3 M V30 20 C 1.058446 -4.179245 -0.153886 0 VAL=3 M V30 21 O 0.073559 -4.933626 -0.406975 0 M V30 22 O 2.220709 -4.511366 0.044114 0 VAL=1 M V30 23 C 1.809913 -1.826687 0.116550 0 VAL=3 M V30 24 N 1.702662 -0.484453 0.192817 0 M V30 25 C 0.473385 0.140551 0.054029 0 VAL=3 M V30 26 Li -1.561322 -4.558484 -0.657259 0 VAL=1 M V30 27 H 4.270789 1.279974 -1.137515 0 M V30 28 H 2.575612 1.340861 -1.647205 0 M V30 29 H 3.479319 -0.174353 -1.769426 0 M V30 30 H 3.693358 -0.227199 0.748700 0 M V30 31 H 3.391766 2.272335 1.136441 0 M V30 32 H 2.258037 1.276539 2.098418 0 M V30 33 H 0.885376 4.382876 -0.511203 0 M V30 34 H 0.468809 4.320628 1.222353 0 M V30 35 H 0.160786 6.634060 -0.192969 0 M V30 36 H -1.012312 6.178115 1.049580 0 M V30 37 H -1.278287 5.890741 -1.960294 0 M V30 38 H -3.041459 6.568601 0.151332 0 M V30 39 H -2.197548 3.738879 -1.809177 0 M V30 40 H -3.038421 4.142898 -0.297492 0 M V30 41 H -2.787212 -0.595144 -0.549972 0 M V30 42 H 2.810375 -2.238048 0.230460 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 24 M V30 7 1 2 30 M V30 8 1 3 4 M V30 9 1 3 31 M V30 10 1 3 32 M V30 11 1 4 5 M V30 12 1 5 6 M V30 13 1 5 25 M V30 14 1 6 7 M V30 15 1 6 13 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 33 M V30 20 1 8 34 M V30 21 1 9 10 M V30 22 1 9 35 M V30 23 1 9 36 M V30 24 1 10 11 M V30 25 1 10 12 M V30 26 1 10 37 M V30 27 1 11 38 M V30 28 1 12 39 M V30 29 1 12 40 M V30 30 1 13 14 M V30 31 1 13 15 M V30 32 1 15 16 M V30 33 1 15 41 M V30 34 1 16 17 M V30 35 1 16 25 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 19 20 M V30 39 1 19 23 M V30 40 1 20 21 M V30 41 1 20 22 M V30 42 1 21 26 M V30 43 1 23 24 M V30 44 1 23 42 M V30 45 1 24 25 M V30 END BOND M V30 END CTAB M END [\V3000]

73483a2f79f6718359a2f465a35823cdd7a6dd1c069b907e3d6f0dc622408ac4

[H]OC1([H])C([H])([H])N(C2C(F)C([H])C3C(O)C(C(O)O[Li])C([H])N4C3C2OC([H])([H])C4([H])C([H])([H])[H])C([H])([H])C1([H])[H]

[XYZ] 42 Li1 H16 C17 N2 O5 F1 C 3.200 0.649 -1.485 C 2.849 0.398 -0.018 C 2.530 1.694 0.727 O 1.413 2.324 0.127 C 0.285 1.547 -0.010 C -0.970 2.173 -0.140 N -1.157 3.531 -0.128 C -0.068 4.508 0.015 C -0.770 5.857 -0.021 C -1.957 5.616 -0.964 O -3.020 6.515 -0.782 C -2.358 4.155 -0.693 C -2.079 1.294 -0.224 F -3.320 1.810 -0.284 C -1.983 -0.067 -0.208 C -0.725 -0.686 -0.110 C -0.609 -2.136 -0.096 O -1.633 -2.854 -0.215 C 0.724 -2.651 0.059 C 1.051 -4.162 0.176 O 2.224 -4.454 0.372 O 0.067 -4.951 0.062 C 1.781 -1.788 0.113 N 1.656 -0.446 0.063 C 0.407 0.149 -0.018 Li -1.582 -4.627 -0.192 H 4.173 1.134 -1.558 H 2.451 1.288 -1.952 H 3.239 -0.295 -2.028 H 3.669 -0.129 0.485 H 3.362 2.400 0.654 H 2.324 1.480 1.787 H 0.641 4.415 -0.816 H 0.459 4.346 0.959 H -0.112 6.651 -0.374 H -1.138 6.130 0.971 H -1.638 5.733 -2.009 H -3.366 6.488 0.122 H -2.665 3.642 -1.609 H -3.182 4.117 0.027 H -2.879 -0.673 -0.259 H 2.794 -2.173 0.202[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 3.2000 0.6487 -1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8491 0.3977 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5298 1.6936 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4135 2.3241 0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2845 1.5469 -0.0098 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9705 2.1735 -0.1401 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1567 3.5307 -0.1280 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0677 4.5077 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7703 5.8570 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 5.6156 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0197 6.5153 -0.7822 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 4.1552 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 1.2937 -0.2237 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3201 1.8098 -0.2837 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 -0.0672 -0.2084 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7246 -0.6856 -0.1101 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6092 -2.1362 -0.0960 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6331 -2.8538 -0.2151 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7241 -2.6514 0.0593 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0507 -4.1618 0.1757 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2238 -4.4545 0.3719 O 0 0 0 0 0 1 0 0 0 0 0 0 0.0672 -4.9507 0.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 -1.7878 0.1132 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6558 -0.4459 0.0626 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 0.1490 -0.0185 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5823 -4.6271 -0.1920 Li 0 0 0 0 0 1 0 0 0 0 0 0 4.1728 1.1340 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4513 1.2880 -1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2389 -0.2948 -2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6686 -0.1293 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3619 2.3996 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 1.4799 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6406 4.4146 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4585 4.3465 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 6.6510 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 6.1305 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6381 5.7326 -2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 6.4878 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 3.6423 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1816 4.1169 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 -0.6733 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7935 -2.1734 0.2017 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 24 1 0 2 30 1 0 3 4 1 0 3 31 1 0 3 32 1 0 4 5 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 33 1 0 8 34 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 10 37 1 0 11 38 1 0 12 39 1 0 12 40 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 41 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 23 1 0 20 21 1 0 20 22 1 0 22 26 1 0 23 24 1 0 23 42 1 0 24 25 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.200028 0.648702 -1.485280 0 M V30 2 C 2.849077 0.397741 -0.018063 0 M V30 3 C 2.529807 1.693554 0.727180 0 M V30 4 O 1.413450 2.324094 0.127421 0 M V30 5 C 0.284520 1.546928 -0.009752 0 VAL=3 M V30 6 C -0.970455 2.173459 -0.140139 0 VAL=3 M V30 7 N -1.156691 3.530693 -0.128012 0 M V30 8 C -0.067704 4.507749 0.015433 0 M V30 9 C -0.770332 5.857044 -0.020719 0 M V30 10 C -1.957037 5.615618 -0.963825 0 M V30 11 O -3.019749 6.515266 -0.782182 0 M V30 12 C -2.358066 4.155217 -0.693388 0 M V30 13 C -2.079218 1.293657 -0.223673 0 VAL=3 M V30 14 F -3.320111 1.809807 -0.283686 0 M V30 15 C -1.982898 -0.067155 -0.208407 0 VAL=3 M V30 16 C -0.724608 -0.685579 -0.110131 0 VAL=3 M V30 17 C -0.609197 -2.136238 -0.096045 0 VAL=3 M V30 18 O -1.633134 -2.853811 -0.215133 0 VAL=1 M V30 19 C 0.724107 -2.651409 0.059333 0 VAL=3 M V30 20 C 1.050688 -4.161767 0.175716 0 VAL=3 M V30 21 O 2.223813 -4.454464 0.371907 0 VAL=1 M V30 22 O 0.067243 -4.950733 0.061994 0 M V30 23 C 1.780661 -1.787777 0.113164 0 VAL=3 M V30 24 N 1.655778 -0.445925 0.062604 0 M V30 25 C 0.407264 0.149016 -0.018473 0 VAL=3 M V30 26 Li -1.582319 -4.627102 -0.191958 0 VAL=1 M V30 27 H 4.172850 1.134011 -1.558112 0 M V30 28 H 2.451269 1.287995 -1.951876 0 M V30 29 H 3.238873 -0.294754 -2.027727 0 M V30 30 H 3.668612 -0.129260 0.484744 0 M V30 31 H 3.361883 2.399568 0.654221 0 M V30 32 H 2.324485 1.479929 1.786615 0 M V30 33 H 0.640588 4.414598 -0.816367 0 M V30 34 H 0.458536 4.346486 0.958577 0 M V30 35 H -0.112111 6.650968 -0.373686 0 M V30 36 H -1.137985 6.130490 0.971064 0 M V30 37 H -1.638100 5.732560 -2.008866 0 M V30 38 H -3.365961 6.487833 0.121887 0 M V30 39 H -2.664505 3.642329 -1.608538 0 M V30 40 H -3.181629 4.116895 0.027386 0 M V30 41 H -2.879265 -0.673331 -0.258992 0 M V30 42 H 2.793538 -2.173400 0.201687 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 24 M V30 7 1 2 30 M V30 8 1 3 4 M V30 9 1 3 31 M V30 10 1 3 32 M V30 11 1 4 5 M V30 12 1 5 6 M V30 13 1 5 25 M V30 14 1 6 7 M V30 15 1 6 13 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 33 M V30 20 1 8 34 M V30 21 1 9 10 M V30 22 1 9 35 M V30 23 1 9 36 M V30 24 1 10 11 M V30 25 1 10 12 M V30 26 1 10 37 M V30 27 1 11 38 M V30 28 1 12 39 M V30 29 1 12 40 M V30 30 1 13 14 M V30 31 1 13 15 M V30 32 1 15 16 M V30 33 1 15 41 M V30 34 1 16 17 M V30 35 1 16 25 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 19 20 M V30 39 1 19 23 M V30 40 1 20 21 M V30 41 1 20 22 M V30 42 1 22 26 M V30 43 1 23 24 M V30 44 1 23 42 M V30 45 1 24 25 M V30 END BOND M V30 END CTAB M END [\V3000]

16ec15134fbdcef2368f1eab50da2aa3df7d2150c9d39c1b32188135b548d28a

[H]OC1([H])C([H])([H])N(C2C(F)C([H])C3C(O)C(C(O)O[Li])C([H])N4C3C2OC([H])([H])C4([H])C([H])([H])[H])C([H])([H])C1([H])[H]

[XYZ] 42 Li1 H16 C17 N2 O5 F1 C 3.181 0.632 -1.495 C 2.847 0.402 -0.021 C 2.537 1.706 0.712 O 1.408 2.331 0.131 C 0.281 1.549 0.005 C -0.975 2.170 -0.129 N -1.171 3.526 -0.117 C -0.104 4.508 0.126 C -0.824 5.847 0.079 C -1.906 5.615 -0.985 O -2.979 6.516 -0.929 C -2.330 4.153 -0.761 C -2.082 1.291 -0.225 F -3.320 1.812 -0.303 C -1.985 -0.070 -0.202 C -0.726 -0.684 -0.089 C -0.611 -2.135 -0.068 O -1.639 -2.849 -0.156 C 0.727 -2.649 0.055 C 1.059 -4.162 0.121 O 2.240 -4.463 0.247 O 0.071 -4.947 0.032 C 1.782 -1.785 0.112 N 1.655 -0.442 0.083 C 0.406 0.152 0.002 Li -1.587 -4.628 -0.101 H 4.124 1.170 -1.585 H 2.398 1.217 -1.977 H 3.271 -0.323 -2.012 H 3.673 -0.115 0.481 H 3.365 2.415 0.617 H 2.356 1.501 1.777 H 0.658 4.449 -0.658 H 0.360 4.319 1.096 H -0.154 6.667 -0.180 H -1.289 6.070 1.043 H -1.474 5.731 -1.989 H -3.440 6.513 -0.076 H -2.571 3.648 -1.700 H -3.205 4.113 -0.105 H -2.878 -0.680 -0.263 H 2.795 -2.170 0.192[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 3.1809 0.6320 -1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 0.4024 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 1.7058 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 2.3306 0.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2813 1.5492 0.0054 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9755 2.1704 -0.1289 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1705 3.5264 -0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1043 4.5077 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8243 5.8471 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 5.6154 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9795 6.5162 -0.9288 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 4.1533 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 1.2905 -0.2252 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3196 1.8118 -0.3034 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 -0.0700 -0.2021 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7255 -0.6839 -0.0887 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6107 -2.1345 -0.0680 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6395 -2.8489 -0.1560 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7269 -2.6495 0.0552 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0594 -4.1618 0.1210 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2400 -4.4629 0.2468 O 0 0 0 0 0 1 0 0 0 0 0 0 0.0706 -4.9475 0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 -1.7845 0.1115 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6554 -0.4419 0.0834 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 0.1515 0.0023 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5867 -4.6283 -0.1005 Li 0 0 0 0 0 1 0 0 0 0 0 0 4.1244 1.1703 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 1.2174 -1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 -0.3232 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.1147 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3652 2.4148 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 1.5008 1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6578 4.4489 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 4.3194 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1543 6.6669 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2892 6.0696 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4737 5.7313 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4403 6.5135 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 3.6478 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2055 4.1129 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8784 -0.6803 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7954 -2.1704 0.1922 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 24 1 0 2 30 1 0 3 4 1 0 3 31 1 0 3 32 1 0 4 5 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 33 1 0 8 34 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 10 37 1 0 11 38 1 0 12 39 1 0 12 40 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 41 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 23 1 0 20 21 1 0 20 22 1 0 22 26 1 0 23 24 1 0 23 42 1 0 24 25 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.180930 0.632002 -1.495177 0 M V30 2 C 2.846744 0.402385 -0.020951 0 M V30 3 C 2.537131 1.705819 0.712300 0 M V30 4 O 1.407947 2.330646 0.130614 0 M V30 5 C 0.281317 1.549222 0.005422 0 VAL=3 M V30 6 C -0.975496 2.170433 -0.128908 0 VAL=3 M V30 7 N -1.170515 3.526353 -0.116950 0 M V30 8 C -0.104334 4.507687 0.126477 0 M V30 9 C -0.824265 5.847104 0.079350 0 M V30 10 C -1.905680 5.615408 -0.984562 0 M V30 11 O -2.979457 6.516152 -0.928762 0 M V30 12 C -2.330063 4.153275 -0.761002 0 M V30 13 C -2.082338 1.290501 -0.225188 0 VAL=3 M V30 14 F -3.319584 1.811779 -0.303434 0 M V30 15 C -1.985021 -0.070009 -0.202071 0 VAL=3 M V30 16 C -0.725514 -0.683912 -0.088712 0 VAL=3 M V30 17 C -0.610676 -2.134520 -0.067988 0 VAL=3 M V30 18 O -1.639463 -2.848949 -0.156045 0 VAL=1 M V30 19 C 0.726884 -2.649456 0.055248 0 VAL=3 M V30 20 C 1.059376 -4.161778 0.120984 0 VAL=3 M V30 21 O 2.240016 -4.462908 0.246824 0 VAL=1 M V30 22 O 0.070590 -4.947489 0.031717 0 M V30 23 C 1.782091 -1.784538 0.111510 0 VAL=3 M V30 24 N 1.655385 -0.441915 0.083357 0 M V30 25 C 0.405643 0.151546 0.002329 0 VAL=3 M V30 26 Li -1.586728 -4.628253 -0.100501 0 VAL=1 M V30 27 H 4.124354 1.170288 -1.585415 0 M V30 28 H 2.397824 1.217375 -1.976874 0 M V30 29 H 3.271348 -0.323200 -2.011949 0 M V30 30 H 3.673034 -0.114709 0.480685 0 M V30 31 H 3.365168 2.414803 0.616934 0 M V30 32 H 2.355574 1.500791 1.777278 0 M V30 33 H 0.657834 4.448941 -0.658161 0 M V30 34 H 0.360475 4.319398 1.095894 0 M V30 35 H -0.154263 6.666867 -0.180376 0 M V30 36 H -1.289160 6.069612 1.043205 0 M V30 37 H -1.473701 5.731335 -1.988886 0 M V30 38 H -3.440269 6.513480 -0.076452 0 M V30 39 H -2.571081 3.647773 -1.700371 0 M V30 40 H -3.205496 4.112871 -0.104822 0 M V30 41 H -2.878365 -0.680293 -0.263288 0 M V30 42 H 2.795436 -2.170384 0.192206 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 24 M V30 7 1 2 30 M V30 8 1 3 4 M V30 9 1 3 31 M V30 10 1 3 32 M V30 11 1 4 5 M V30 12 1 5 6 M V30 13 1 5 25 M V30 14 1 6 7 M V30 15 1 6 13 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 33 M V30 20 1 8 34 M V30 21 1 9 10 M V30 22 1 9 35 M V30 23 1 9 36 M V30 24 1 10 11 M V30 25 1 10 12 M V30 26 1 10 37 M V30 27 1 11 38 M V30 28 1 12 39 M V30 29 1 12 40 M V30 30 1 13 14 M V30 31 1 13 15 M V30 32 1 15 16 M V30 33 1 15 41 M V30 34 1 16 17 M V30 35 1 16 25 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 19 20 M V30 39 1 19 23 M V30 40 1 20 21 M V30 41 1 20 22 M V30 42 1 22 26 M V30 43 1 23 24 M V30 44 1 23 42 M V30 45 1 24 25 M V30 END BOND M V30 END CTAB M END [\V3000]

bedab7f5071f35cc10d92263d12e785163b286bc5eda9e3e28db62297424295a

[H]OC1([H])C([H])([H])N(C2C(F)C([H])C3C(O)C(C(O)O[Li])C([H])N4C3C2OC([H])([H])C4([H])C([H])([H])[H])C([H])([H])C1([H])[H]

[XYZ] 42 Li1 H16 C17 N2 O5 F1 C 3.086 0.735 -1.548 C 2.743 0.532 -0.072 C 2.353 1.844 0.606 O 1.209 2.385 -0.028 C 0.121 1.545 -0.110 C -1.166 2.103 -0.250 N -1.399 3.447 -0.297 C -2.684 4.033 -0.705 C -2.378 5.511 -0.919 C -1.218 5.777 0.047 O -0.460 6.923 -0.239 C -0.400 4.477 -0.015 C -2.225 1.163 -0.330 F -3.491 1.608 -0.446 C -2.057 -0.189 -0.260 C -0.771 -0.737 -0.117 C -0.584 -2.177 -0.033 O -1.575 -2.947 -0.088 C 0.777 -2.618 0.115 C 1.184 -4.108 0.236 O 0.250 -4.949 0.087 O 2.366 -4.339 0.462 C 1.788 -1.701 0.133 N 1.594 -0.369 0.044 C 0.317 0.158 -0.061 Li -1.424 -4.710 -0.086 H 3.994 1.330 -1.639 H 2.274 1.252 -2.058 H 3.245 -0.227 -2.033 H 3.587 0.073 0.457 H 3.149 2.587 0.504 H 2.150 1.672 1.673 H -3.427 3.896 0.088 H -3.044 3.555 -1.620 H -3.243 6.142 -0.718 H -2.053 5.685 -1.947 H -1.606 5.922 1.066 H -0.213 7.007 -1.172 H 0.108 4.275 0.930 H 0.340 4.528 -0.821 H -2.919 -0.843 -0.312 H 2.820 -2.029 0.228[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 3.0855 0.7349 -1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7427 0.5316 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 1.8437 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 2.3855 -0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1212 1.5447 -0.1105 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1663 2.1026 -0.2501 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3991 3.4465 -0.2965 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6838 4.0334 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3785 5.5109 -0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 5.7772 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 6.9229 -0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 4.4769 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2255 1.1631 -0.3296 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4906 1.6083 -0.4460 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0574 -0.1889 -0.2602 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7710 -0.7371 -0.1169 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5841 -2.1766 -0.0326 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5749 -2.9471 -0.0876 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7769 -2.6181 0.1153 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1842 -4.1081 0.2359 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2495 -4.9493 0.0868 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3659 -4.3390 0.4621 O 0 0 0 0 0 1 0 0 0 0 0 0 1.7880 -1.7006 0.1327 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5945 -0.3687 0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 0.1577 -0.0609 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4244 -4.7096 -0.0857 Li 0 0 0 0 0 1 0 0 0 0 0 0 3.9939 1.3299 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 1.2524 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 -0.2273 -2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 0.0733 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1491 2.5869 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 1.6722 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4275 3.8962 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0443 3.5552 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2434 6.1424 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 5.6852 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 5.9222 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 7.0071 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 4.2753 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 4.5281 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 -0.8428 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 -2.0291 0.2284 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 24 1 0 2 30 1 0 3 4 1 0 3 31 1 0 3 32 1 0 4 5 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 33 1 0 8 34 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 10 37 1 0 11 38 1 0 12 39 1 0 12 40 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 41 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 23 1 0 20 21 1 0 20 22 1 0 21 26 1 0 23 24 1 0 23 42 1 0 24 25 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.085533 0.734872 -1.548037 0 M V30 2 C 2.742689 0.531586 -0.072365 0 M V30 3 C 2.353008 1.843687 0.606423 0 M V30 4 O 1.209479 2.385498 -0.028444 0 M V30 5 C 0.121219 1.544712 -0.110463 0 VAL=3 M V30 6 C -1.166309 2.102622 -0.250146 0 VAL=3 M V30 7 N -1.399080 3.446549 -0.296521 0 M V30 8 C -2.683822 4.033392 -0.705488 0 M V30 9 C -2.378469 5.510922 -0.919414 0 M V30 10 C -1.217985 5.777163 0.047218 0 M V30 11 O -0.459616 6.922944 -0.239026 0 M V30 12 C -0.399673 4.476856 -0.015212 0 M V30 13 C -2.225460 1.163101 -0.329580 0 VAL=3 M V30 14 F -3.490629 1.608268 -0.445952 0 M V30 15 C -2.057371 -0.188905 -0.260150 0 VAL=3 M V30 16 C -0.771020 -0.737064 -0.116898 0 VAL=3 M V30 17 C -0.584136 -2.176645 -0.032596 0 VAL=3 M V30 18 O -1.574912 -2.947130 -0.087559 0 VAL=1 M V30 19 C 0.776859 -2.618133 0.115323 0 VAL=3 M V30 20 C 1.184212 -4.108097 0.235880 0 VAL=3 M V30 21 O 0.249520 -4.949310 0.086797 0 M V30 22 O 2.365860 -4.339044 0.462124 0 VAL=1 M V30 23 C 1.787952 -1.700605 0.132668 0 VAL=3 M V30 24 N 1.594468 -0.368716 0.043857 0 M V30 25 C 0.316999 0.157661 -0.060875 0 VAL=3 M V30 26 Li -1.424395 -4.709603 -0.085678 0 VAL=1 M V30 27 H 3.993934 1.329921 -1.639066 0 M V30 28 H 2.273647 1.252442 -2.058242 0 M V30 29 H 3.245500 -0.227297 -2.032833 0 M V30 30 H 3.587035 0.073322 0.456542 0 M V30 31 H 3.149091 2.586865 0.503884 0 M V30 32 H 2.150174 1.672232 1.673174 0 M V30 33 H -3.427493 3.896212 0.087876 0 M V30 34 H -3.044296 3.555216 -1.620142 0 M V30 35 H -3.243415 6.142394 -0.717590 0 M V30 36 H -2.052943 5.685164 -1.946950 0 M V30 37 H -1.605955 5.922241 1.065834 0 M V30 38 H -0.213460 7.007144 -1.172492 0 M V30 39 H 0.108281 4.275323 0.929877 0 M V30 40 H 0.340305 4.528066 -0.820821 0 M V30 41 H -2.919155 -0.842845 -0.312091 0 M V30 42 H 2.819698 -2.029058 0.228359 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 24 M V30 7 1 2 30 M V30 8 1 3 4 M V30 9 1 3 31 M V30 10 1 3 32 M V30 11 1 4 5 M V30 12 1 5 6 M V30 13 1 5 25 M V30 14 1 6 7 M V30 15 1 6 13 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 33 M V30 20 1 8 34 M V30 21 1 9 10 M V30 22 1 9 35 M V30 23 1 9 36 M V30 24 1 10 11 M V30 25 1 10 12 M V30 26 1 10 37 M V30 27 1 11 38 M V30 28 1 12 39 M V30 29 1 12 40 M V30 30 1 13 14 M V30 31 1 13 15 M V30 32 1 15 16 M V30 33 1 15 41 M V30 34 1 16 17 M V30 35 1 16 25 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 19 20 M V30 39 1 19 23 M V30 40 1 20 21 M V30 41 1 20 22 M V30 42 1 21 26 M V30 43 1 23 24 M V30 44 1 23 42 M V30 45 1 24 25 M V30 END BOND M V30 END CTAB M END [\V3000]

720e2d033adcba00e502bf2f0da1d4ba1d04b8f711b45e0dcb56fc694264924f

[H]OC1([H])C([H])([H])N(C2C(F)C([H])C3C4O[Li]OC(O)C4C([H])N4C3C2OC([H])([H])C4([H])C([H])([H])[H])C([H])([H])C1([H])[H]

[XYZ] 42 Li1 H16 C17 N2 O5 F1 C 3.030 0.751 -1.587 C 2.736 0.538 -0.102 C 2.367 1.843 0.601 O 1.201 2.392 0.014 C 0.116 1.548 -0.074 C -1.173 2.100 -0.210 N -1.430 3.444 -0.209 C -2.647 4.023 -0.807 C -2.304 5.491 -1.041 C -1.230 5.774 0.019 O -0.452 6.916 -0.221 C -0.420 4.470 0.037 C -2.231 1.161 -0.299 F -3.493 1.614 -0.410 C -2.062 -0.192 -0.242 C -0.773 -0.735 -0.103 C -0.580 -2.175 -0.030 O -1.568 -2.949 -0.091 C 0.781 -2.615 0.112 C 1.187 -4.105 0.222 O 2.362 -4.338 0.477 O 0.259 -4.945 0.034 C 1.792 -1.697 0.126 N 1.594 -0.365 0.045 C 0.314 0.160 -0.041 Li -1.422 -4.711 -0.094 H 3.908 1.385 -1.703 H 2.185 1.231 -2.080 H 3.221 -0.205 -2.075 H 3.599 0.077 0.394 H 3.159 2.588 0.479 H 2.202 1.662 1.673 H -3.485 3.926 -0.108 H -2.897 3.504 -1.736 H -3.176 6.136 -0.931 H -1.883 5.641 -2.040 H -1.702 5.934 0.998 H 0.010 6.893 -1.073 H 0.071 4.302 0.997 H 0.326 4.477 -0.763 H -2.922 -0.848 -0.301 H 2.825 -2.024 0.207[\XYZ]

[V2000] ChemNLP 3D 42 46 0 0 0 0 0 0 0 0999 V2000 3.0299 0.7510 -1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7356 0.5379 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 1.8433 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2014 2.3916 0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1164 1.5482 -0.0736 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1732 2.0999 -0.2097 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4303 3.4437 -0.2094 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 4.0235 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 5.4915 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 5.7738 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4519 6.9159 -0.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 4.4705 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2307 1.1608 -0.2988 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4926 1.6135 -0.4096 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0619 -0.1918 -0.2423 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7728 -0.7355 -0.1031 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.5803 -2.1753 -0.0304 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5677 -2.9489 -0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7811 -2.6150 0.1119 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1870 -4.1050 0.2224 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3620 -4.3382 0.4773 O 0 0 0 0 0 1 0 0 0 0 0 0 0.2586 -4.9454 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -1.6972 0.1265 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5937 -0.3654 0.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 0.1598 -0.0411 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4216 -4.7108 -0.0944 Li 0 0 0 0 0 2 0 0 0 0 0 0 3.9079 1.3850 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 1.2315 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2209 -0.2046 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5986 0.0774 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 2.5879 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 1.6620 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4851 3.9259 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8967 3.5036 -1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 6.1358 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 5.6407 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7023 5.9340 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 6.8927 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0715 4.3019 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3262 4.4771 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9218 -0.8484 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8251 -2.0242 0.2072 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 24 1 0 2 30 1 0 3 4 1 0 3 31 1 0 3 32 1 0 4 5 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 33 1 0 8 34 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 10 37 1 0 11 38 1 0 12 39 1 0 12 40 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 41 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 19 1 0 18 26 1 0 19 20 1 0 19 23 1 0 20 21 1 0 20 22 1 0 22 26 1 0 23 24 1 0 23 42 1 0 24 25 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 46 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.029930 0.751001 -1.587436 0 M V30 2 C 2.735590 0.537918 -0.102101 0 M V30 3 C 2.366723 1.843252 0.601499 0 M V30 4 O 1.201396 2.391569 0.013604 0 M V30 5 C 0.116422 1.548185 -0.073594 0 VAL=3 M V30 6 C -1.173158 2.099913 -0.209716 0 VAL=3 M V30 7 N -1.430302 3.443747 -0.209446 0 M V30 8 C -2.646744 4.023464 -0.807020 0 M V30 9 C -2.303669 5.491498 -1.041201 0 M V30 10 C -1.229811 5.773837 0.019039 0 M V30 11 O -0.451902 6.915928 -0.221154 0 M V30 12 C -0.420193 4.470499 0.037181 0 M V30 13 C -2.230721 1.160773 -0.298826 0 VAL=3 M V30 14 F -3.492587 1.613540 -0.409649 0 M V30 15 C -2.061871 -0.191782 -0.242281 0 VAL=3 M V30 16 C -0.772819 -0.735453 -0.103087 0 VAL=3 M V30 17 C -0.580310 -2.175254 -0.030358 0 VAL=3 M V30 18 O -1.567720 -2.948886 -0.090857 0 M V30 19 C 0.781087 -2.614978 0.111942 0 VAL=3 M V30 20 C 1.187008 -4.105048 0.222352 0 VAL=3 M V30 21 O 2.362019 -4.338175 0.477279 0 VAL=1 M V30 22 O 0.258573 -4.945365 0.033969 0 M V30 23 C 1.791740 -1.697182 0.126493 0 VAL=3 M V30 24 N 1.593723 -0.365411 0.044787 0 M V30 25 C 0.314132 0.159801 -0.041142 0 VAL=3 M V30 26 Li -1.421615 -4.710807 -0.094391 0 VAL=2 M V30 27 H 3.907902 1.385021 -1.702581 0 M V30 28 H 2.184658 1.231496 -2.079789 0 M V30 29 H 3.220922 -0.204645 -2.074800 0 M V30 30 H 3.598611 0.077437 0.394157 0 M V30 31 H 3.159356 2.587940 0.478991 0 M V30 32 H 2.201843 1.661972 1.673008 0 M V30 33 H -3.485114 3.925901 -0.108483 0 M V30 34 H -2.896650 3.503611 -1.735913 0 M V30 35 H -3.176180 6.135848 -0.931440 0 M V30 36 H -1.883022 5.640738 -2.039524 0 M V30 37 H -1.702313 5.934033 0.998175 0 M V30 38 H 0.009859 6.892709 -1.073438 0 M V30 39 H 0.071474 4.301927 0.996558 0 M V30 40 H 0.326203 4.477128 -0.763491 0 M V30 41 H -2.921816 -0.848421 -0.300791 0 M V30 42 H 2.825115 -2.024244 0.207180 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 24 M V30 7 1 2 30 M V30 8 1 3 4 M V30 9 1 3 31 M V30 10 1 3 32 M V30 11 1 4 5 M V30 12 1 5 6 M V30 13 1 5 25 M V30 14 1 6 7 M V30 15 1 6 13 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 33 M V30 20 1 8 34 M V30 21 1 9 10 M V30 22 1 9 35 M V30 23 1 9 36 M V30 24 1 10 11 M V30 25 1 10 12 M V30 26 1 10 37 M V30 27 1 11 38 M V30 28 1 12 39 M V30 29 1 12 40 M V30 30 1 13 14 M V30 31 1 13 15 M V30 32 1 15 16 M V30 33 1 15 41 M V30 34 1 16 17 M V30 35 1 16 25 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 18 26 M V30 39 1 19 20 M V30 40 1 19 23 M V30 41 1 20 21 M V30 42 1 20 22 M V30 43 1 22 26 M V30 44 1 23 24 M V30 45 1 23 42 M V30 46 1 24 25 M V30 END BOND M V30 END CTAB M END [\V3000]

fe8d0a40f87f897df25abbd112dc5e15fbfb4a9ec92c8763d9763fd39ea57330

[H]OC1([H])C([H])([H])N(C2C(F)C([H])C3C(O)C(C(O)O[Li])C([H])N4C3C2OC([H])([H])C4([H])C([H])([H])[H])C([H])([H])C1([H])[H]

[XYZ] 42 Li1 H16 C17 N2 O5 F1 C 3.180 0.712 -1.427 C 2.840 0.409 0.034 C 2.509 1.673 0.826 O 1.404 2.326 0.226 C 0.278 1.549 0.058 C -0.975 2.174 -0.094 N -1.163 3.531 -0.115 C -0.079 4.511 0.042 C -0.769 5.861 -0.097 C -1.918 5.578 -1.073 O -2.979 6.491 -0.979 C -2.344 4.138 -0.739 C -2.084 1.295 -0.171 F -3.324 1.814 -0.231 C -1.989 -0.065 -0.142 C -0.730 -0.683 -0.055 C -0.614 -2.135 -0.060 O -1.643 -2.851 -0.141 C 0.725 -2.651 0.023 C 1.062 -4.163 0.039 O 2.250 -4.462 0.057 O 0.071 -4.950 0.035 C 1.782 -1.787 0.079 N 1.652 -0.445 0.095 C 0.402 0.151 0.036 Li -1.590 -4.626 -0.099 H 4.135 1.237 -1.487 H 2.409 1.332 -1.882 H 3.254 -0.219 -1.989 H 3.668 -0.126 0.513 H 3.341 2.382 0.806 H 2.278 1.411 1.869 H 0.676 4.381 -0.741 H 0.391 4.388 1.019 H -0.093 6.631 -0.466 H -1.177 6.191 0.862 H -1.559 5.631 -2.110 H -3.281 6.597 -0.066 H -2.637 3.584 -1.636 H -3.184 4.146 -0.037 H -2.885 -0.670 -0.177 H 2.798 -2.173 0.128[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 3.1798 0.7119 -1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 0.4089 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 1.6728 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 2.3255 0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2783 1.5493 0.0576 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9747 2.1742 -0.0940 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1632 3.5312 -0.1152 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 4.5108 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 5.8610 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9177 5.5775 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 6.4913 -0.9789 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 4.1377 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0843 1.2952 -0.1708 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.3236 1.8144 -0.2314 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 -0.0650 -0.1421 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7299 -0.6834 -0.0552 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6143 -2.1347 -0.0601 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6427 -2.8512 -0.1409 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7251 -2.6505 0.0230 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0624 -4.1626 0.0390 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2500 -4.4618 0.0568 O 0 0 0 0 0 1 0 0 0 0 0 0 0.0709 -4.9498 0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7817 -1.7871 0.0790 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6519 -0.4446 0.0948 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 0.1511 0.0364 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5901 -4.6256 -0.0987 Li 0 0 0 0 0 1 0 0 0 0 0 0 4.1348 1.2365 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 1.3319 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 -0.2189 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 -0.1259 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 2.3815 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2778 1.4110 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6759 4.3813 -0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 4.3881 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0926 6.6308 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 6.1913 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5593 5.6312 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2813 6.5970 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 3.5839 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1838 4.1462 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 -0.6705 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 -2.1726 0.1281 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 24 1 0 2 30 1 0 3 4 1 0 3 31 1 0 3 32 1 0 4 5 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 13 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 33 1 0 8 34 1 0 9 10 1 0 9 35 1 0 9 36 1 0 10 11 1 0 10 12 1 0 10 37 1 0 11 38 1 0 12 39 1 0 12 40 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 41 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 23 1 0 20 21 1 0 20 22 1 0 22 26 1 0 23 24 1 0 23 42 1 0 24 25 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.179817 0.711881 -1.426969 0 M V30 2 C 2.840049 0.408901 0.034318 0 M V30 3 C 2.508620 1.672833 0.825635 0 M V30 4 O 1.403963 2.325503 0.226225 0 M V30 5 C 0.278311 1.549343 0.057623 0 VAL=3 M V30 6 C -0.974660 2.174214 -0.094040 0 VAL=3 M V30 7 N -1.163167 3.531169 -0.115227 0 M V30 8 C -0.079195 4.510815 0.042075 0 M V30 9 C -0.768599 5.861023 -0.097467 0 M V30 10 C -1.917748 5.577536 -1.073086 0 M V30 11 O -2.978507 6.491287 -0.978861 0 M V30 12 C -2.343913 4.137694 -0.739196 0 M V30 13 C -2.084321 1.295199 -0.170778 0 VAL=3 M V30 14 F -3.323573 1.814359 -0.231368 0 M V30 15 C -1.989013 -0.065037 -0.142087 0 VAL=3 M V30 16 C -0.729933 -0.683379 -0.055243 0 VAL=3 M V30 17 C -0.614296 -2.134663 -0.060080 0 VAL=3 M V30 18 O -1.642726 -2.851157 -0.140927 0 VAL=1 M V30 19 C 0.725120 -2.650530 0.023020 0 VAL=3 M V30 20 C 1.062435 -4.162601 0.038979 0 VAL=3 M V30 21 O 2.249989 -4.461812 0.056774 0 VAL=1 M V30 22 O 0.070890 -4.949776 0.035110 0 M V30 23 C 1.781741 -1.787098 0.078973 0 VAL=3 M V30 24 N 1.651927 -0.444615 0.094848 0 M V30 25 C 0.401768 0.151062 0.036361 0 VAL=3 M V30 26 Li -1.590061 -4.625567 -0.098726 0 VAL=1 M V30 27 H 4.134762 1.236502 -1.486614 0 M V30 28 H 2.408564 1.331895 -1.881824 0 M V30 29 H 3.254028 -0.218868 -1.988916 0 M V30 30 H 3.668042 -0.125852 0.512662 0 M V30 31 H 3.340731 2.381521 0.805955 0 M V30 32 H 2.277801 1.410951 1.868636 0 M V30 33 H 0.675882 4.381319 -0.740647 0 M V30 34 H 0.390738 4.388128 1.019316 0 M V30 35 H -0.092590 6.630810 -0.465793 0 M V30 36 H -1.177306 6.191251 0.862233 0 M V30 37 H -1.559303 5.631172 -2.110151 0 M V30 38 H -3.281290 6.597030 -0.065595 0 M V30 39 H -2.637112 3.583882 -1.635928 0 M V30 40 H -3.183765 4.146206 -0.037223 0 M V30 41 H -2.885474 -0.670480 -0.177125 0 M V30 42 H 2.797640 -2.172626 0.128144 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 24 M V30 7 1 2 30 M V30 8 1 3 4 M V30 9 1 3 31 M V30 10 1 3 32 M V30 11 1 4 5 M V30 12 1 5 6 M V30 13 1 5 25 M V30 14 1 6 7 M V30 15 1 6 13 M V30 16 1 7 8 M V30 17 1 7 12 M V30 18 1 8 9 M V30 19 1 8 33 M V30 20 1 8 34 M V30 21 1 9 10 M V30 22 1 9 35 M V30 23 1 9 36 M V30 24 1 10 11 M V30 25 1 10 12 M V30 26 1 10 37 M V30 27 1 11 38 M V30 28 1 12 39 M V30 29 1 12 40 M V30 30 1 13 14 M V30 31 1 13 15 M V30 32 1 15 16 M V30 33 1 15 41 M V30 34 1 16 17 M V30 35 1 16 25 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 19 20 M V30 39 1 19 23 M V30 40 1 20 21 M V30 41 1 20 22 M V30 42 1 22 26 M V30 43 1 23 24 M V30 44 1 23 42 M V30 45 1 24 25 M V30 END BOND M V30 END CTAB M END [\V3000]

8fe00309d9246bcbb956ac39ba3b753a68beea168eff6a3e2b0a4bcc6366373e

[H]OC(O)C1NC(C(O)O)C([H])C([H])C1[H].[Li]

[XYZ] 17 Li1 H4 C7 N1 O4 O 2.296 0.022 1.261 C 2.215 -0.229 0.039 O 1.476 0.418 -0.744 C 3.015 -1.382 -0.542 C 2.692 -1.905 -1.793 C 3.407 -2.987 -2.283 C 4.440 -3.500 -1.510 C 4.707 -2.905 -0.285 C 5.806 -3.371 0.627 O 6.544 -4.283 0.368 O 5.856 -2.658 1.749 N 4.007 -1.876 0.194 Li 1.065 1.242 0.796 H 1.882 -1.460 -2.362 H 3.165 -3.425 -3.245 H 5.035 -4.345 -1.839 H 5.132 -1.984 1.704[\XYZ]

[V2000] ChemNLP 3D 17 16 0 0 0 0 0 0 0 0999 V2000 2.2957 0.0217 1.2614 O 0 0 0 0 0 1 0 0 0 0 0 0 2.2153 -0.2294 0.0387 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4762 0.4185 -0.7438 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0146 -1.3816 -0.5419 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6920 -1.9049 -1.7930 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4066 -2.9871 -2.2829 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4395 -3.5005 -1.5105 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7070 -2.9054 -0.2852 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8055 -3.3710 0.6272 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5440 -4.2834 0.3682 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8556 -2.6582 1.7486 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 -1.8757 0.1944 N 0 0 0 0 0 2 0 0 0 0 0 0 1.0647 1.2420 0.7955 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.8824 -1.4596 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1648 -3.4248 -3.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0346 -4.3450 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1317 -1.9836 1.7039 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 12 1 0 5 6 1 0 5 14 1 0 6 7 1 0 6 15 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 1 0 11 17 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 16 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.295738 0.021656 1.261372 0 VAL=1 M V30 2 C 2.215295 -0.229366 0.038710 0 VAL=3 M V30 3 O 1.476235 0.418450 -0.743834 0 VAL=1 M V30 4 C 3.014560 -1.381637 -0.541879 0 VAL=3 M V30 5 C 2.692003 -1.904911 -1.793035 0 VAL=3 M V30 6 C 3.406588 -2.987090 -2.282900 0 VAL=3 M V30 7 C 4.439527 -3.500467 -1.510490 0 VAL=3 M V30 8 C 4.706990 -2.905409 -0.285181 0 VAL=3 M V30 9 C 5.805533 -3.371008 0.627196 0 VAL=3 M V30 10 O 6.544048 -4.283409 0.368150 0 VAL=1 M V30 11 O 5.855563 -2.658191 1.748619 0 M V30 12 N 4.007035 -1.875678 0.194446 0 VAL=2 M V30 13 Li 1.064710 1.242045 0.795511 0 VAL=-1 M V30 14 H 1.882443 -1.459639 -2.361998 0 M V30 15 H 3.164782 -3.424794 -3.245443 0 M V30 16 H 5.034581 -4.345034 -1.839237 0 M V30 17 H 5.131666 -1.983618 1.703892 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 12 M V30 6 1 5 6 M V30 7 1 5 14 M V30 8 1 6 7 M V30 9 1 6 15 M V30 10 1 7 8 M V30 11 1 7 16 M V30 12 1 8 9 M V30 13 1 8 12 M V30 14 1 9 10 M V30 15 1 9 11 M V30 16 1 11 17 M V30 END BOND M V30 END CTAB M END [\V3000]

7b3bfd054da37a6c7726b7e95625a49ddb796f6b8e7337515856bcb55793716d

[H]OC(O)C1NC(C(O)O)C([H])C([H])C1[H].[Li]

[XYZ] 17 Li1 H4 C7 N1 O4 O 2.449 0.171 1.191 C 2.204 -0.233 0.032 O 1.289 0.254 -0.678 C 3.025 -1.365 -0.555 C 2.732 -1.870 -1.821 C 3.478 -2.926 -2.323 C 4.484 -3.456 -1.528 C 4.713 -2.888 -0.281 C 5.773 -3.399 0.647 O 6.382 -4.418 0.454 O 5.954 -2.616 1.706 N 4.011 -1.858 0.193 Li 1.029 1.190 0.837 H 1.923 -1.429 -2.395 H 3.277 -3.332 -3.309 H 5.095 -4.290 -1.855 H 5.362 -1.826 1.643[\XYZ]

[V2000] ChemNLP 3D 17 16 0 0 0 0 0 0 0 0999 V2000 2.4493 0.1707 1.1910 O 0 0 0 0 0 1 0 0 0 0 0 0 2.2044 -0.2326 0.0321 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2887 0.2536 -0.6779 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0255 -1.3654 -0.5547 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7324 -1.8698 -1.8209 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4775 -2.9260 -2.3228 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4840 -3.4558 -1.5279 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7127 -2.8880 -0.2811 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7733 -3.3993 0.6475 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3819 -4.4182 0.4542 O 0 0 0 0 0 1 0 0 0 0 0 0 5.9539 -2.6158 1.7064 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0112 -1.8580 0.1935 N 0 0 0 0 0 2 0 0 0 0 0 0 1.0289 1.1896 0.8372 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.9232 -1.4293 -2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2767 -3.3316 -3.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 -4.2898 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3624 -1.8255 1.6425 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 12 1 0 5 6 1 0 5 14 1 0 6 7 1 0 6 15 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 1 0 11 17 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 16 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.449342 0.170731 1.191049 0 VAL=1 M V30 2 C 2.204408 -0.232639 0.032113 0 VAL=3 M V30 3 O 1.288727 0.253613 -0.677885 0 VAL=1 M V30 4 C 3.025484 -1.365403 -0.554690 0 VAL=3 M V30 5 C 2.732380 -1.869806 -1.820910 0 VAL=3 M V30 6 C 3.477528 -2.925961 -2.322774 0 VAL=3 M V30 7 C 4.484024 -3.455787 -1.527898 0 VAL=3 M V30 8 C 4.712679 -2.888003 -0.281069 0 VAL=3 M V30 9 C 5.773333 -3.399330 0.647470 0 VAL=3 M V30 10 O 6.381929 -4.418230 0.454202 0 VAL=1 M V30 11 O 5.953947 -2.615776 1.706431 0 M V30 12 N 4.011192 -1.857995 0.193477 0 VAL=2 M V30 13 Li 1.028853 1.189571 0.837170 0 VAL=-1 M V30 14 H 1.923176 -1.429313 -2.394505 0 M V30 15 H 3.276727 -3.331612 -3.309092 0 M V30 16 H 5.094599 -4.289830 -1.854725 0 M V30 17 H 5.362410 -1.825545 1.642511 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 12 M V30 6 1 5 6 M V30 7 1 5 14 M V30 8 1 6 7 M V30 9 1 6 15 M V30 10 1 7 8 M V30 11 1 7 16 M V30 12 1 8 9 M V30 13 1 8 12 M V30 14 1 9 10 M V30 15 1 9 11 M V30 16 1 11 17 M V30 END BOND M V30 END CTAB M END [\V3000]

be46ba8cc004b627f716e5b20732747b93aca277c852ec8952c395d0fca12f67

[H]OC(O)C1NC(C(O)O)C([H])C([H])C1[H].[Li]

[XYZ] 17 Li1 H4 C7 N1 O4 O 2.658 0.466 0.961 C 2.212 -0.184 -0.010 O 1.125 0.101 -0.576 C 3.001 -1.361 -0.551 C 2.689 -1.911 -1.792 C 3.413 -3.003 -2.243 C 4.427 -3.503 -1.436 C 4.680 -2.883 -0.216 C 5.739 -3.398 0.729 O 5.533 -3.637 1.884 O 6.948 -3.596 0.175 N 3.978 -1.837 0.216 Li 1.122 1.332 0.737 H 1.884 -1.483 -2.380 H 3.195 -3.462 -3.201 H 4.993 -4.377 -1.735 H 7.068 -3.291 -0.739[\XYZ]

[V2000] ChemNLP 3D 17 16 0 0 0 0 0 0 0 0999 V2000 2.6583 0.4660 0.9613 O 0 0 0 0 0 1 0 0 0 0 0 0 2.2116 -0.1837 -0.0105 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1248 0.1008 -0.5760 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0009 -1.3612 -0.5512 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6888 -1.9115 -1.7918 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4132 -3.0030 -2.2430 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4266 -3.5031 -1.4362 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6800 -2.8825 -0.2162 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7390 -3.3983 0.7290 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5326 -3.6374 1.8835 O 0 0 0 0 0 1 0 0 0 0 0 0 6.9476 -3.5959 0.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9784 -1.8372 0.2159 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1222 1.3320 0.7373 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.8845 -1.4827 -2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1946 -3.4621 -3.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 -4.3769 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0682 -3.2914 -0.7391 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 12 1 0 5 6 1 0 5 14 1 0 6 7 1 0 6 15 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 1 0 11 17 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 16 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.658259 0.465996 0.961252 0 VAL=1 M V30 2 C 2.211571 -0.183695 -0.010463 0 VAL=3 M V30 3 O 1.124774 0.100751 -0.576017 0 VAL=1 M V30 4 C 3.000872 -1.361191 -0.551163 0 VAL=3 M V30 5 C 2.688835 -1.911495 -1.791835 0 VAL=3 M V30 6 C 3.413174 -3.002969 -2.243015 0 VAL=3 M V30 7 C 4.426612 -3.503106 -1.436222 0 VAL=3 M V30 8 C 4.679968 -2.882505 -0.216210 0 VAL=3 M V30 9 C 5.738993 -3.398288 0.729008 0 VAL=3 M V30 10 O 5.532563 -3.637439 1.883528 0 VAL=1 M V30 11 O 6.947637 -3.595882 0.174619 0 M V30 12 N 3.978397 -1.837190 0.215930 0 VAL=2 M V30 13 Li 1.122172 1.331998 0.737274 0 VAL=-1 M V30 14 H 1.884474 -1.482674 -2.379947 0 M V30 15 H 3.194642 -3.462076 -3.201423 0 M V30 16 H 4.992959 -4.376933 -1.734986 0 M V30 17 H 7.068231 -3.291400 -0.739101 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 12 M V30 6 1 5 6 M V30 7 1 5 14 M V30 8 1 6 7 M V30 9 1 6 15 M V30 10 1 7 8 M V30 11 1 7 16 M V30 12 1 8 9 M V30 13 1 8 12 M V30 14 1 9 10 M V30 15 1 9 11 M V30 16 1 11 17 M V30 END BOND M V30 END CTAB M END [\V3000]

19f93a0085d78c5aef8d6b33a59d1e85de4ee09e9ee557c3e94075d11a78a415

[H]OC(O)C1NC(C(O)O)C([H])C([H])C1[H].[Li]

[XYZ] 17 Li1 H4 C7 N1 O4 O 2.732 0.525 0.896 C 2.257 -0.132 -0.058 O 1.192 0.194 -0.642 C 2.979 -1.377 -0.540 C 2.584 -2.019 -1.710 C 3.255 -3.164 -2.108 C 4.296 -3.630 -1.316 C 4.639 -2.912 -0.173 C 5.817 -3.326 0.672 O 6.701 -2.587 0.994 O 5.831 -4.628 1.004 N 3.996 -1.810 0.203 Li 1.243 1.452 0.655 H 1.768 -1.612 -2.298 H 2.979 -3.688 -3.017 H 4.856 -4.515 -1.597 H 5.015 -5.122 0.837[\XYZ]

[V2000] ChemNLP 3D 17 16 0 0 0 0 0 0 0 0999 V2000 2.7324 0.5246 0.8961 O 0 0 0 0 0 1 0 0 0 0 0 0 2.2574 -0.1319 -0.0578 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1919 0.1936 -0.6417 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9791 -1.3770 -0.5399 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5837 -2.0194 -1.7105 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2554 -3.1641 -2.1084 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2963 -3.6297 -1.3164 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6387 -2.9117 -0.1732 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8172 -3.3260 0.6724 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7014 -2.5871 0.9944 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8313 -4.6285 1.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9959 -1.8096 0.2030 N 0 0 0 0 0 2 0 0 0 0 0 0 1.2432 1.4517 0.6547 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.7684 -1.6119 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -3.6880 -3.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8559 -4.5147 -1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0145 -5.1225 0.8374 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 12 1 0 5 6 1 0 5 14 1 0 6 7 1 0 6 15 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 1 0 11 17 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 16 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.732372 0.524579 0.896054 0 VAL=1 M V30 2 C 2.257423 -0.131860 -0.057788 0 VAL=3 M V30 3 O 1.191926 0.193608 -0.641693 0 VAL=1 M V30 4 C 2.979060 -1.377036 -0.539858 0 VAL=3 M V30 5 C 2.583653 -2.019450 -1.710479 0 VAL=3 M V30 6 C 3.255441 -3.164147 -2.108385 0 VAL=3 M V30 7 C 4.296261 -3.629667 -1.316430 0 VAL=3 M V30 8 C 4.638670 -2.911680 -0.173250 0 VAL=3 M V30 9 C 5.817201 -3.325984 0.672433 0 VAL=3 M V30 10 O 6.701352 -2.587057 0.994350 0 VAL=1 M V30 11 O 5.831284 -4.628481 1.004021 0 M V30 12 N 3.995945 -1.809562 0.203017 0 VAL=2 M V30 13 Li 1.243238 1.451723 0.654692 0 VAL=-1 M V30 14 H 1.768366 -1.611859 -2.297866 0 M V30 15 H 2.979171 -3.688047 -3.016589 0 M V30 16 H 4.855856 -4.514735 -1.597252 0 M V30 17 H 5.014544 -5.122467 0.837419 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 12 M V30 6 1 5 6 M V30 7 1 5 14 M V30 8 1 6 7 M V30 9 1 6 15 M V30 10 1 7 8 M V30 11 1 7 16 M V30 12 1 8 9 M V30 13 1 8 12 M V30 14 1 9 10 M V30 15 1 9 11 M V30 16 1 11 17 M V30 END BOND M V30 END CTAB M END [\V3000]

378e987caf4720d47dfcb2c2c5024ef52789736e9c3ee4a16e2fbfdc6f883e1a

[H]OC(O)C1NC(C(O)O)C([H])C([H])C1[H].[Li]

[XYZ] 17 Li1 H4 C7 N1 O4 O 2.565 0.376 1.057 C 2.310 -0.103 -0.069 O 1.490 0.426 -0.864 C 2.976 -1.394 -0.514 C 2.455 -2.108 -1.593 C 3.050 -3.306 -1.951 C 4.156 -3.736 -1.232 C 4.632 -2.951 -0.183 C 5.837 -3.300 0.651 O 6.249 -2.599 1.531 O 6.442 -4.463 0.355 N 4.039 -1.808 0.166 Li 1.324 1.550 0.523 H 1.596 -1.719 -2.130 H 2.664 -3.900 -2.773 H 4.636 -4.672 -1.496 H 6.070 -4.971 -0.381[\XYZ]

[V2000] ChemNLP 3D 17 16 0 0 0 0 0 0 0 0999 V2000 2.5645 0.3763 1.0572 O 0 0 0 0 0 1 0 0 0 0 0 0 2.3098 -0.1030 -0.0690 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4898 0.4258 -0.8635 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9758 -1.3938 -0.5144 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4552 -2.1075 -1.5931 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0498 -3.3057 -1.9513 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1563 -3.7358 -1.2319 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6318 -2.9509 -0.1833 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8366 -3.2998 0.6512 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2490 -2.5989 1.5309 O 0 0 0 0 0 1 0 0 0 0 0 0 6.4422 -4.4633 0.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0386 -1.8081 0.1657 N 0 0 0 0 0 2 0 0 0 0 0 0 1.3243 1.5498 0.5229 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.5961 -1.7191 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6639 -3.9001 -2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6364 -4.6724 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0698 -4.9711 -0.3810 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 12 1 0 5 6 1 0 5 14 1 0 6 7 1 0 6 15 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 1 0 11 17 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 16 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.564510 0.376264 1.057152 0 VAL=1 M V30 2 C 2.309834 -0.102973 -0.069026 0 VAL=3 M V30 3 O 1.489819 0.425782 -0.863512 0 VAL=1 M V30 4 C 2.975818 -1.393846 -0.514412 0 VAL=3 M V30 5 C 2.455220 -2.107502 -1.593092 0 VAL=3 M V30 6 C 3.049802 -3.305668 -1.951332 0 VAL=3 M V30 7 C 4.156298 -3.735785 -1.231880 0 VAL=3 M V30 8 C 4.631830 -2.950925 -0.183270 0 VAL=3 M V30 9 C 5.836582 -3.299844 0.651152 0 VAL=3 M V30 10 O 6.249022 -2.598897 1.530873 0 VAL=1 M V30 11 O 6.442172 -4.463325 0.355437 0 M V30 12 N 4.038592 -1.808129 0.165721 0 VAL=2 M V30 13 Li 1.324327 1.549831 0.522876 0 VAL=-1 M V30 14 H 1.596094 -1.719058 -2.129733 0 M V30 15 H 2.663882 -3.900128 -2.772623 0 M V30 16 H 4.636352 -4.672373 -1.496219 0 M V30 17 H 6.069828 -4.971110 -0.380953 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 12 M V30 6 1 5 6 M V30 7 1 5 14 M V30 8 1 6 7 M V30 9 1 6 15 M V30 10 1 7 8 M V30 11 1 7 16 M V30 12 1 8 9 M V30 13 1 8 12 M V30 14 1 9 10 M V30 15 1 9 11 M V30 16 1 11 17 M V30 END BOND M V30 END CTAB M END [\V3000]

80ad50cd3e0e1eceb7a79ab9c422cee3da35459b2b1632b5db84fea4ddafb8a6

[H]OC(O)C1NC(C23O[K]2O3)C([H])C([H])C1[H]

[XYZ] 17 K1 H4 C7 N1 O4 O 2.670 0.778 0.807 C 2.201 -0.257 0.295 O 1.121 -0.345 -0.331 C 3.026 -1.556 0.400 C 2.575 -2.726 -0.212 C 3.330 -3.885 -0.121 C 4.521 -3.839 0.591 C 4.896 -2.637 1.177 C 6.153 -2.503 1.982 O 6.917 -3.414 2.169 O 6.323 -1.281 2.482 N 4.171 -1.519 1.082 K 1.659 1.857 -1.004 H 1.630 -2.713 -0.748 H 3.002 -4.805 -0.591 H 5.156 -4.710 0.700 H 5.564 -0.713 2.206[\XYZ]

[V2000] ChemNLP 3D 17 19 0 0 0 0 0 0 0 0999 V2000 2.6699 0.7778 0.8075 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 -0.2569 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 -0.3453 -0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 -1.5556 0.4002 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5752 -2.7264 -0.2116 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3302 -3.8845 -0.1208 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5206 -3.8386 0.5914 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8960 -2.6367 1.1766 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1534 -2.5034 1.9821 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9171 -3.4139 2.1693 O 0 0 0 0 0 1 0 0 0 0 0 0 6.3231 -1.2808 2.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1713 -1.5191 1.0822 N 0 0 0 0 0 2 0 0 0 0 0 0 1.6590 1.8568 -1.0037 K 0 0 0 0 0 3 0 0 0 0 0 0 1.6298 -2.7127 -0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 -4.8051 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1557 -4.7098 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5636 -0.7130 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 2 4 1 0 2 13 1 0 3 13 1 0 4 5 1 0 4 12 1 0 5 6 1 0 5 14 1 0 6 7 1 0 6 15 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 1 0 11 17 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 19 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.669919 0.777762 0.807479 0 M V30 2 C 2.201417 -0.256902 0.295059 0 M V30 3 O 1.120841 -0.345267 -0.331479 0 M V30 4 C 3.026381 -1.555585 0.400193 0 VAL=3 M V30 5 C 2.575158 -2.726362 -0.211646 0 VAL=3 M V30 6 C 3.330244 -3.884540 -0.120769 0 VAL=3 M V30 7 C 4.520590 -3.838637 0.591444 0 VAL=3 M V30 8 C 4.895970 -2.636704 1.176623 0 VAL=3 M V30 9 C 6.153351 -2.503431 1.982052 0 VAL=3 M V30 10 O 6.917065 -3.413913 2.169299 0 VAL=1 M V30 11 O 6.323138 -1.280838 2.482147 0 M V30 12 N 4.171295 -1.519134 1.082234 0 VAL=2 M V30 13 K 1.659009 1.856807 -1.003672 0 VAL=3 M V30 14 H 1.629831 -2.712677 -0.747900 0 M V30 15 H 3.002381 -4.805147 -0.590572 0 M V30 16 H 5.155728 -4.709769 0.700021 0 M V30 17 H 5.563581 -0.712963 2.205786 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 13 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 2 13 M V30 6 1 3 13 M V30 7 1 4 5 M V30 8 1 4 12 M V30 9 1 5 6 M V30 10 1 5 14 M V30 11 1 6 7 M V30 12 1 6 15 M V30 13 1 7 8 M V30 14 1 7 16 M V30 15 1 8 9 M V30 16 1 8 12 M V30 17 1 9 10 M V30 18 1 9 11 M V30 19 1 11 17 M V30 END BOND M V30 END CTAB M END [\V3000]

be62528466951e69f63e83e9e1f8b0485183eb8200592fbb6ee95aa1ba2df617

[H]OC(O)C1NC(C2O[K]O2)C([H])C([H])C1[H]

[XYZ] 17 K1 H4 C7 N1 O4 O 2.855 0.810 0.528 C 2.360 -0.231 0.054 O 1.319 -0.311 -0.637 C 3.093 -1.564 0.318 C 2.582 -2.759 -0.191 C 3.272 -3.943 0.010 C 4.463 -3.897 0.721 C 4.893 -2.672 1.213 C 6.148 -2.526 2.020 O 6.896 -3.438 2.256 O 6.337 -1.281 2.452 N 4.225 -1.531 1.023 K 1.120 2.017 -0.449 H 1.648 -2.739 -0.743 H 2.895 -4.882 -0.380 H 5.060 -4.784 0.897 H 5.578 -0.722 2.150[\XYZ]

[V2000] ChemNLP 3D 17 18 0 0 0 0 0 0 0 0999 V2000 2.8553 0.8095 0.5281 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 -0.2314 0.0544 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3188 -0.3112 -0.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 -1.5638 0.3179 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5825 -2.7586 -0.1906 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2721 -3.9434 0.0102 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4633 -3.8967 0.7210 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8929 -2.6716 1.2129 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1481 -2.5256 2.0199 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8962 -3.4382 2.2561 O 0 0 0 0 0 1 0 0 0 0 0 0 6.3367 -1.2810 2.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2248 -1.5313 1.0231 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1201 2.0168 -0.4491 K 0 0 0 0 0 2 0 0 0 0 0 0 1.6485 -2.7388 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8946 -4.8825 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0599 -4.7836 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5777 -0.7216 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 2 4 1 0 3 13 1 0 4 5 1 0 4 12 1 0 5 6 1 0 5 14 1 0 6 7 1 0 6 15 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 1 0 11 17 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 18 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.855329 0.809501 0.528122 0 M V30 2 C 2.360188 -0.231371 0.054419 0 VAL=3 M V30 3 O 1.318813 -0.311246 -0.637005 0 M V30 4 C 3.093372 -1.563850 0.317927 0 VAL=3 M V30 5 C 2.582478 -2.758634 -0.190618 0 VAL=3 M V30 6 C 3.272107 -3.943361 0.010236 0 VAL=3 M V30 7 C 4.463293 -3.896721 0.721001 0 VAL=3 M V30 8 C 4.892874 -2.671650 1.212929 0 VAL=3 M V30 9 C 6.148128 -2.525640 2.019862 0 VAL=3 M V30 10 O 6.896158 -3.438182 2.256113 0 VAL=1 M V30 11 O 6.336719 -1.281048 2.451955 0 M V30 12 N 4.224783 -1.531340 1.023078 0 VAL=2 M V30 13 K 1.120137 2.016798 -0.449053 0 VAL=2 M V30 14 H 1.648472 -2.738844 -0.742953 0 M V30 15 H 2.894580 -4.882487 -0.379554 0 M V30 16 H 5.059950 -4.783629 0.897288 0 M V30 17 H 5.577679 -0.721575 2.149619 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 13 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 3 13 M V30 6 1 4 5 M V30 7 1 4 12 M V30 8 1 5 6 M V30 9 1 5 14 M V30 10 1 6 7 M V30 11 1 6 15 M V30 12 1 7 8 M V30 13 1 7 16 M V30 14 1 8 9 M V30 15 1 8 12 M V30 16 1 9 10 M V30 17 1 9 11 M V30 18 1 11 17 M V30 END BOND M V30 END CTAB M END [\V3000]

10d2f5b8880111b0bdbce01184161999a312515f43f474e919a72b81e32c0627

[H]OC(O)C1NC(C23O[K]2O3)C([H])C([H])C1[H]

[XYZ] 17 K1 H4 C7 N1 O4 O 2.605 0.745 0.796 C 2.263 -0.254 0.134 O 1.298 -0.319 -0.664 C 3.079 -1.551 0.301 C 2.637 -2.741 -0.274 C 3.389 -3.893 -0.116 C 4.560 -3.820 0.627 C 4.924 -2.594 1.176 C 6.181 -2.449 1.997 O 7.051 -1.664 1.752 O 6.274 -3.300 3.036 N 4.206 -1.485 1.011 K 1.098 1.997 -0.456 H 1.707 -2.747 -0.834 H 3.071 -4.834 -0.551 H 5.186 -4.692 0.775 H 5.483 -3.820 3.253[\XYZ]

[V2000] ChemNLP 3D 17 19 0 0 0 0 0 0 0 0999 V2000 2.6048 0.7452 0.7961 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2630 -0.2539 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 -0.3192 -0.6641 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 -1.5509 0.3009 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6365 -2.7408 -0.2744 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3893 -3.8927 -0.1161 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5601 -3.8196 0.6274 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9238 -2.5941 1.1760 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1814 -2.4495 1.9965 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0513 -1.6638 1.7522 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2739 -3.2995 3.0359 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2058 -1.4851 1.0106 N 0 0 0 0 0 2 0 0 0 0 0 0 1.0976 1.9972 -0.4563 K 0 0 0 0 0 3 0 0 0 0 0 0 1.7072 -2.7471 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0711 -4.8338 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1858 -4.6915 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4831 -3.8201 3.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 2 4 1 0 2 13 1 0 3 13 1 0 4 5 1 0 4 12 1 0 5 6 1 0 5 14 1 0 6 7 1 0 6 15 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 1 0 11 17 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 19 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.604789 0.745161 0.796131 0 M V30 2 C 2.263039 -0.253863 0.134261 0 M V30 3 O 1.297562 -0.319177 -0.664052 0 M V30 4 C 3.079281 -1.550933 0.300887 0 VAL=3 M V30 5 C 2.636537 -2.740790 -0.274387 0 VAL=3 M V30 6 C 3.389345 -3.892727 -0.116057 0 VAL=3 M V30 7 C 4.560090 -3.819611 0.627380 0 VAL=3 M V30 8 C 4.923846 -2.594069 1.175968 0 VAL=3 M V30 9 C 6.181352 -2.449451 1.996524 0 VAL=3 M V30 10 O 7.051339 -1.663811 1.752196 0 VAL=1 M V30 11 O 6.273868 -3.299508 3.035873 0 M V30 12 N 4.205755 -1.485127 1.010571 0 VAL=2 M V30 13 K 1.097575 1.997162 -0.456330 0 VAL=3 M V30 14 H 1.707163 -2.747112 -0.834398 0 M V30 15 H 3.071128 -4.833816 -0.550975 0 M V30 16 H 5.185833 -4.691522 0.774522 0 M V30 17 H 5.483059 -3.820137 3.253314 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 13 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 2 13 M V30 6 1 3 13 M V30 7 1 4 5 M V30 8 1 4 12 M V30 9 1 5 6 M V30 10 1 5 14 M V30 11 1 6 7 M V30 12 1 6 15 M V30 13 1 7 8 M V30 14 1 7 16 M V30 15 1 8 9 M V30 16 1 8 12 M V30 17 1 9 10 M V30 18 1 9 11 M V30 19 1 11 17 M V30 END BOND M V30 END CTAB M END [\V3000]

f29ae35145c7bb19ef5bbe4c08c1b60933af974a3c5fece2c7cedb899c9df306

[H]OC(O)C1NC(C23O[K]2O3)C([H])C([H])C1[H]

[XYZ] 17 K1 H4 C7 N1 O4 O 2.831 0.828 0.494 C 2.341 -0.224 0.042 O 1.280 -0.325 -0.620 C 3.091 -1.549 0.298 C 2.596 -2.744 -0.227 C 3.292 -3.919 -0.005 C 4.461 -3.864 0.741 C 4.891 -2.635 1.235 C 6.148 -2.445 2.040 O 6.570 -1.367 2.351 O 6.802 -3.568 2.393 N 4.213 -1.507 1.012 K 1.049 1.991 -0.435 H 1.674 -2.734 -0.799 H 2.939 -4.864 -0.404 H 5.027 -4.773 0.921 H 6.390 -4.404 2.136[\XYZ]

[V2000] ChemNLP 3D 17 19 0 0 0 0 0 0 0 0999 V2000 2.8311 0.8285 0.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 -0.2239 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 -0.3246 -0.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0912 -1.5493 0.2977 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5957 -2.7436 -0.2267 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2922 -3.9192 -0.0054 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4614 -3.8642 0.7408 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8908 -2.6347 1.2352 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1475 -2.4451 2.0397 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5697 -1.3672 2.3511 O 0 0 0 0 0 1 0 0 0 0 0 0 6.8022 -3.5676 2.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2129 -1.5067 1.0115 N 0 0 0 0 0 2 0 0 0 0 0 0 1.0485 1.9908 -0.4354 K 0 0 0 0 0 3 0 0 0 0 0 0 1.6740 -2.7342 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9391 -4.8638 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0266 -4.7725 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3896 -4.4043 2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 13 1 0 2 3 1 0 2 4 1 0 2 13 1 0 3 13 1 0 4 5 1 0 4 12 1 0 5 6 1 0 5 14 1 0 6 7 1 0 6 15 1 0 7 8 1 0 7 16 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 1 0 11 17 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 17 19 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.831070 0.828475 0.494010 0 M V30 2 C 2.341017 -0.223899 0.042491 0 M V30 3 O 1.280121 -0.324604 -0.619537 0 M V30 4 C 3.091209 -1.549253 0.297693 0 VAL=3 M V30 5 C 2.595696 -2.743602 -0.226704 0 VAL=3 M V30 6 C 3.292168 -3.919175 -0.005365 0 VAL=3 M V30 7 C 4.461387 -3.864153 0.740837 0 VAL=3 M V30 8 C 4.890808 -2.634661 1.235189 0 VAL=3 M V30 9 C 6.147522 -2.445123 2.039719 0 VAL=3 M V30 10 O 6.569704 -1.367219 2.351089 0 VAL=1 M V30 11 O 6.802205 -3.567626 2.393452 0 M V30 12 N 4.212926 -1.506691 1.011523 0 VAL=2 M V30 13 K 1.048545 1.990787 -0.435431 0 VAL=3 M V30 14 H 1.674047 -2.734215 -0.799288 0 M V30 15 H 2.939081 -4.863809 -0.403619 0 M V30 16 H 5.026622 -4.772534 0.920613 0 M V30 17 H 6.389617 -4.404337 2.136134 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 13 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 2 13 M V30 6 1 3 13 M V30 7 1 4 5 M V30 8 1 4 12 M V30 9 1 5 6 M V30 10 1 5 14 M V30 11 1 6 7 M V30 12 1 6 15 M V30 13 1 7 8 M V30 14 1 7 16 M V30 15 1 8 9 M V30 16 1 8 12 M V30 17 1 9 10 M V30 18 1 9 11 M V30 19 1 11 17 M V30 END BOND M V30 END CTAB M END [\V3000]

50f71ec777d09bd0a80c4581d63d9cc27d6031c0080f24a692bf309d7de9c07c

[H]C1([H])N2C3S[K]4OC(O[K]S34)C2([H])C([H])([H])C1([H])[H]

[XYZ] 20 K2 H7 C6 S2 N1 O2 O 0.773 -0.412 0.392 C 1.953 -0.431 -0.019 O 2.353 -0.059 -1.138 C 3.077 -0.954 0.950 C 3.330 -2.449 0.689 C 3.270 -3.118 2.066 C 2.374 -2.196 2.880 N 2.690 -0.866 2.356 C 2.080 0.233 2.890 S 1.184 0.050 4.297 S 2.385 1.749 2.172 K -0.412 0.788 2.152 K 2.011 2.122 -0.573 H 3.982 -0.345 0.774 H 4.290 -2.614 0.199 H 2.546 -2.848 0.037 H 4.268 -3.160 2.511 H 2.873 -4.133 2.012 H 2.578 -2.219 3.953 H 1.301 -2.411 2.720[\XYZ]

[V2000] ChemNLP 3D 20 23 0 0 0 0 0 0 0 0999 V2000 0.7733 -0.4116 0.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 -0.4306 -0.0186 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3526 -0.0589 -1.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0774 -0.9542 0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3299 -2.4491 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2698 -3.1183 2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 -2.1958 2.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6899 -0.8664 2.3561 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0803 0.2325 2.8898 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1844 0.0498 4.2971 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 1.7487 2.1715 S 0 0 0 0 0 3 0 0 0 0 0 0 -0.4125 0.7876 2.1517 K 0 0 0 0 0 3 0 0 0 0 0 0 2.0110 2.1224 -0.5733 K 0 0 0 0 0 2 0 0 0 0 0 0 3.9817 -0.3447 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2904 -2.6139 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5456 -2.8480 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2677 -3.1604 2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 -4.1330 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 -2.2193 3.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 -2.4114 2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 12 1 0 2 3 1 0 2 4 1 0 3 13 1 0 4 5 1 0 4 8 1 0 4 14 1 0 5 6 1 0 5 15 1 0 5 16 1 0 6 7 1 0 6 17 1 0 6 18 1 0 7 8 1 0 7 19 1 0 7 20 1 0 8 9 1 0 9 10 1 0 9 11 1 0 10 12 1 0 11 12 1 0 11 13 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 20 23 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.773285 -0.411577 0.392060 0 M V30 2 C 1.953127 -0.430641 -0.018595 0 VAL=3 M V30 3 O 2.352569 -0.058939 -1.138033 0 M V30 4 C 3.077396 -0.954192 0.950451 0 M V30 5 C 3.329866 -2.449056 0.688859 0 M V30 6 C 3.269831 -3.118338 2.065922 0 M V30 7 C 2.374168 -2.195776 2.879539 0 M V30 8 N 2.689904 -0.866361 2.356143 0 M V30 9 C 2.080270 0.232503 2.889825 0 VAL=3 M V30 10 S 1.184417 0.049796 4.297112 0 M V30 11 S 2.385236 1.748744 2.171513 0 VAL=3 M V30 12 K -0.412463 0.787625 2.151724 0 VAL=3 M V30 13 K 2.011037 2.122444 -0.573291 0 VAL=2 M V30 14 H 3.981671 -0.344709 0.774111 0 M V30 15 H 4.290360 -2.613925 0.198790 0 M V30 16 H 2.545620 -2.847996 0.037086 0 M V30 17 H 4.267717 -3.160351 2.511496 0 M V30 18 H 2.873351 -4.132972 2.012190 0 M V30 19 H 2.578266 -2.219332 3.953005 0 M V30 20 H 1.300771 -2.411447 2.720294 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 12 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 3 13 M V30 6 1 4 5 M V30 7 1 4 8 M V30 8 1 4 14 M V30 9 1 5 6 M V30 10 1 5 15 M V30 11 1 5 16 M V30 12 1 6 7 M V30 13 1 6 17 M V30 14 1 6 18 M V30 15 1 7 8 M V30 16 1 7 19 M V30 17 1 7 20 M V30 18 1 8 9 M V30 19 1 9 10 M V30 20 1 9 11 M V30 21 1 10 12 M V30 22 1 11 12 M V30 23 1 11 13 M V30 END BOND M V30 END CTAB M END [\V3000]

564f513154f765c4025b9aba9ff9fce525745be90f43e1a523af06fdcab606dc

[H]N1S(O)(O)C2(F)F[K]134FC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F3)(F4)C(F)(F)C2(F)F

[XYZ] 31 K1 H1 C8 S1 N1 O2 F17 K 7.261 -0.291 -2.598 N 7.113 -1.967 -1.096 S 5.946 -1.998 0.040 O 5.669 -3.338 0.461 O 6.292 -0.996 1.002 C 4.535 -1.206 -0.812 F 3.727 -0.775 0.187 F 5.209 0.010 -1.235 C 3.657 -1.616 -1.952 F 2.611 -2.322 -1.436 F 3.096 -0.446 -2.397 C 4.128 -2.330 -3.194 F 4.598 -3.562 -2.847 F 3.028 -2.555 -3.970 C 5.180 -1.656 -4.002 F 5.178 -0.269 -3.658 F 6.399 -2.183 -3.520 C 5.294 -1.723 -5.484 F 5.425 -3.029 -5.854 F 4.140 -1.260 -6.046 C 6.430 -0.941 -6.089 F 6.175 -0.750 -7.409 F 6.375 0.374 -5.551 C 7.863 -1.345 -5.943 F 8.591 -0.694 -6.882 F 8.333 -0.719 -4.715 C 8.354 -2.741 -5.827 F 7.665 -3.656 -6.528 F 9.639 -2.826 -6.217 F 8.328 -3.130 -4.524 H 7.210 -2.857 -1.572[\XYZ]

[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 7.2607 -0.2908 -2.5977 K 0 0 0 0 0 5 0 0 0 0 0 0 7.1132 -1.9670 -1.0965 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9464 -1.9976 0.0395 S 0 0 0 0 0 4 0 0 0 0 0 0 5.6687 -3.3380 0.4609 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2918 -0.9962 1.0023 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5348 -1.2056 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 -0.7751 0.1866 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2091 0.0101 -1.2349 F 0 0 0 0 0 2 0 0 0 0 0 0 3.6572 -1.6163 -1.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -2.3224 -1.4356 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0965 -0.4461 -2.3967 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1277 -2.3304 -3.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 -3.5621 -2.8465 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 -2.5552 -3.9700 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1795 -1.6561 -4.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1775 -0.2690 -3.6580 F 0 0 0 0 0 2 0 0 0 0 0 0 6.3986 -2.1828 -3.5199 F 0 0 0 0 0 2 0 0 0 0 0 0 5.2936 -1.7229 -5.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4247 -3.0286 -5.8543 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 -1.2602 -6.0457 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 -0.9412 -6.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1752 -0.7498 -7.4090 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3749 0.3737 -5.5511 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8632 -1.3446 -5.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5911 -0.6936 -6.8823 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3330 -0.7185 -4.7154 F 0 0 0 0 0 2 0 0 0 0 0 0 8.3538 -2.7411 -5.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6648 -3.6565 -6.5283 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6394 -2.8258 -6.2171 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3278 -3.1301 -4.5243 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2102 -2.8574 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 8 1 0 1 16 1 0 1 17 1 0 1 26 1 0 2 3 1 0 2 31 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 K 7.260677 -0.290833 -2.597730 0 VAL=5 M V30 2 N 7.113181 -1.967007 -1.096461 0 M V30 3 S 5.946428 -1.997575 0.039507 0 VAL=4 M V30 4 O 5.668666 -3.337984 0.460887 0 VAL=1 M V30 5 O 6.291770 -0.996232 1.002342 0 VAL=1 M V30 6 C 4.534816 -1.205627 -0.812145 0 M V30 7 F 3.727016 -0.775059 0.186560 0 M V30 8 F 5.209097 0.010089 -1.234929 0 VAL=2 M V30 9 C 3.657166 -1.616286 -1.952478 0 M V30 10 F 2.611333 -2.322379 -1.435588 0 M V30 11 F 3.096461 -0.446147 -2.396745 0 M V30 12 C 4.127674 -2.330365 -3.193757 0 M V30 13 F 4.598227 -3.562122 -2.846518 0 M V30 14 F 3.028310 -2.555194 -3.969968 0 M V30 15 C 5.179509 -1.656052 -4.002335 0 M V30 16 F 5.177502 -0.269047 -3.658046 0 VAL=2 M V30 17 F 6.398588 -2.182842 -3.519883 0 VAL=2 M V30 18 C 5.293566 -1.722915 -5.484173 0 M V30 19 F 5.424708 -3.028618 -5.854275 0 M V30 20 F 4.140127 -1.260151 -6.045719 0 M V30 21 C 6.430251 -0.941201 -6.089481 0 M V30 22 F 6.175184 -0.749776 -7.408961 0 M V30 23 F 6.374864 0.373653 -5.551094 0 M V30 24 C 7.863237 -1.344606 -5.942862 0 M V30 25 F 8.591137 -0.693595 -6.882296 0 M V30 26 F 8.332963 -0.718502 -4.715441 0 VAL=2 M V30 27 C 8.353816 -2.741057 -5.827041 0 M V30 28 F 7.664816 -3.656476 -6.528255 0 M V30 29 F 9.639389 -2.825839 -6.217123 0 M V30 30 F 8.327786 -3.130118 -4.524320 0 M V30 31 H 7.210236 -2.857437 -1.571573 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 8 M V30 3 1 1 16 M V30 4 1 1 17 M V30 5 1 1 26 M V30 6 1 2 3 M V30 7 1 2 31 M V30 8 1 3 4 M V30 9 1 3 5 M V30 10 1 3 6 M V30 11 1 6 7 M V30 12 1 6 8 M V30 13 1 6 9 M V30 14 1 9 10 M V30 15 1 9 11 M V30 16 1 9 12 M V30 17 1 12 13 M V30 18 1 12 14 M V30 19 1 12 15 M V30 20 1 15 16 M V30 21 1 15 17 M V30 22 1 15 18 M V30 23 1 18 19 M V30 24 1 18 20 M V30 25 1 18 21 M V30 26 1 21 22 M V30 27 1 21 23 M V30 28 1 21 24 M V30 29 1 24 25 M V30 30 1 24 26 M V30 31 1 24 27 M V30 32 1 27 28 M V30 33 1 27 29 M V30 34 1 27 30 M V30 END BOND M V30 END CTAB M END [\V3000]

1b41d0b6767b34f539bca299b47d586f419e46f0560a545f6ce1ed941ab7b440

[H]N1S(O)(O)C2(F)F[K]1345FC(F)(F)C(F)(F)C(F)(F3)C(F)(F4)C(F)(F)C(F)(F)C2(F)F5

[XYZ] 31 K1 H1 C8 S1 N1 O2 F17 K 7.366 -1.180 -2.506 N 6.874 -0.755 -0.372 S 5.309 -0.628 0.121 O 5.167 -1.273 1.394 O 4.889 0.729 -0.058 C 4.520 -1.661 -1.180 F 5.557 -2.607 -1.491 F 3.505 -2.410 -0.707 C 4.153 -0.909 -2.402 F 3.144 -0.052 -2.087 F 5.270 -0.008 -2.625 C 3.845 -1.511 -3.745 F 2.486 -1.627 -3.810 F 4.152 -0.550 -4.671 C 4.408 -2.823 -4.231 F 4.325 -3.720 -3.199 F 3.539 -3.298 -5.170 C 5.787 -2.967 -4.801 F 6.646 -3.165 -3.651 F 5.870 -4.160 -5.446 C 6.473 -1.910 -5.592 F 5.737 -1.487 -6.643 F 6.518 -0.759 -4.715 C 7.899 -2.167 -5.979 F 8.361 -3.263 -5.282 F 7.982 -2.510 -7.291 C 8.864 -1.083 -5.658 F 8.419 0.169 -5.844 F 9.106 -1.144 -4.240 F 10.068 -1.209 -6.216 H 7.399 -1.326 0.284[\XYZ]

[V2000] ChemNLP 3D 31 35 0 0 0 0 0 0 0 0999 V2000 7.3661 -1.1799 -2.5057 K 0 0 0 0 0 6 0 0 0 0 0 0 6.8740 -0.7552 -0.3715 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3091 -0.6285 0.1214 S 0 0 0 0 0 4 0 0 0 0 0 0 5.1670 -1.2733 1.3943 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8894 0.7290 -0.0582 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5196 -1.6608 -1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5572 -2.6074 -1.4906 F 0 0 0 0 0 2 0 0 0 0 0 0 3.5047 -2.4098 -0.7074 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1527 -0.9088 -2.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1438 -0.0517 -2.0874 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2696 -0.0082 -2.6253 F 0 0 0 0 0 2 0 0 0 0 0 0 3.8455 -1.5113 -3.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 -1.6272 -3.8104 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1517 -0.5502 -4.6709 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4078 -2.8230 -4.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 -3.7196 -3.1995 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5390 -3.2985 -5.1701 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7872 -2.9674 -4.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6458 -3.1650 -3.6513 F 0 0 0 0 0 2 0 0 0 0 0 0 5.8701 -4.1596 -5.4463 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 -1.9100 -5.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7371 -1.4865 -6.6434 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5184 -0.7590 -4.7152 F 0 0 0 0 0 2 0 0 0 0 0 0 7.8988 -2.1668 -5.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3615 -3.2634 -5.2823 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9819 -2.5099 -7.2909 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8637 -1.0833 -5.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4192 0.1686 -5.8438 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1058 -1.1442 -4.2403 F 0 0 0 0 0 2 0 0 0 0 0 0 10.0679 -1.2087 -6.2157 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3988 -1.3259 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 7 1 0 1 11 1 0 1 19 1 0 1 23 1 0 1 29 1 0 2 3 1 0 2 31 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 35 0 0 0 M V30 BEGIN ATOM M V30 1 K 7.366075 -1.179946 -2.505671 0 VAL=6 M V30 2 N 6.874034 -0.755175 -0.371519 0 M V30 3 S 5.309118 -0.628485 0.121374 0 VAL=4 M V30 4 O 5.167021 -1.273329 1.394292 0 VAL=1 M V30 5 O 4.889375 0.728993 -0.058249 0 VAL=1 M V30 6 C 4.519597 -1.660805 -1.179756 0 M V30 7 F 5.557192 -2.607350 -1.490556 0 VAL=2 M V30 8 F 3.504684 -2.409757 -0.707368 0 M V30 9 C 4.152679 -0.908837 -2.402168 0 M V30 10 F 3.143797 -0.051677 -2.087385 0 M V30 11 F 5.269595 -0.008199 -2.625293 0 VAL=2 M V30 12 C 3.845454 -1.511311 -3.744801 0 M V30 13 F 2.486000 -1.627227 -3.810385 0 M V30 14 F 4.151735 -0.550211 -4.670860 0 M V30 15 C 4.407765 -2.822989 -4.230517 0 M V30 16 F 4.325053 -3.719589 -3.199466 0 M V30 17 F 3.539045 -3.298497 -5.170080 0 M V30 18 C 5.787220 -2.967424 -4.801217 0 M V30 19 F 6.645799 -3.165041 -3.651273 0 VAL=2 M V30 20 F 5.870082 -4.159635 -5.446346 0 M V30 21 C 6.472710 -1.910045 -5.591963 0 M V30 22 F 5.737136 -1.486533 -6.643414 0 M V30 23 F 6.518374 -0.759040 -4.715230 0 VAL=2 M V30 24 C 7.898772 -2.166844 -5.978977 0 M V30 25 F 8.361470 -3.263399 -5.282344 0 M V30 26 F 7.981859 -2.509884 -7.290924 0 M V30 27 C 8.863711 -1.083343 -5.658432 0 M V30 28 F 8.419204 0.168623 -5.843849 0 M V30 29 F 9.105846 -1.144197 -4.240252 0 VAL=2 M V30 30 F 10.067863 -1.208708 -6.215698 0 M V30 31 H 7.398754 -1.325938 0.283819 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 7 M V30 3 1 1 11 M V30 4 1 1 19 M V30 5 1 1 23 M V30 6 1 1 29 M V30 7 1 2 3 M V30 8 1 2 31 M V30 9 1 3 4 M V30 10 1 3 5 M V30 11 1 3 6 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 6 9 M V30 15 1 9 10 M V30 16 1 9 11 M V30 17 1 9 12 M V30 18 1 12 13 M V30 19 1 12 14 M V30 20 1 12 15 M V30 21 1 15 16 M V30 22 1 15 17 M V30 23 1 15 18 M V30 24 1 18 19 M V30 25 1 18 20 M V30 26 1 18 21 M V30 27 1 21 22 M V30 28 1 21 23 M V30 29 1 21 24 M V30 30 1 24 25 M V30 31 1 24 26 M V30 32 1 24 27 M V30 33 1 27 28 M V30 34 1 27 29 M V30 35 1 27 30 M V30 END BOND M V30 END CTAB M END [\V3000]

da96aed9d9aaad9176525a4dc8e0b60ef6fa7260e19c664f4b17851f54e4db76

[H]NS(O)(O)C1(F)F[K]2345FC(F)(F)C(F)(F2)C(F)(F3)C(F)(F)C(F)(F)C(F4)(F5)C1(F)F

[XYZ] 31 K1 H1 C8 S1 N1 O2 F17 K 7.718 -1.912 -2.845 N 4.708 0.607 0.254 S 4.266 -0.898 0.756 O 5.122 -1.347 1.825 O 2.840 -0.972 0.928 C 4.795 -1.748 -0.746 F 6.144 -1.272 -0.940 F 5.002 -3.070 -0.530 C 4.031 -1.567 -2.024 F 2.941 -2.377 -2.002 F 3.558 -0.294 -2.104 C 4.884 -1.832 -3.215 F 5.785 -0.728 -3.223 F 5.668 -2.975 -2.853 C 4.433 -2.077 -4.614 F 4.398 -3.430 -4.801 F 3.151 -1.654 -4.783 C 5.291 -1.491 -5.712 F 4.572 -1.517 -6.870 F 5.480 -0.162 -5.457 C 6.620 -2.136 -5.977 F 6.906 -3.054 -4.893 F 6.543 -2.953 -7.053 C 7.852 -1.300 -6.048 F 7.852 -0.452 -7.100 F 7.826 -0.421 -4.890 C 9.130 -2.036 -5.917 F 9.038 -3.351 -6.162 F 10.168 -1.524 -6.576 F 9.521 -1.997 -4.526 H 4.029 1.316 0.482[\XYZ]

[V2000] ChemNLP 3D 31 35 0 0 0 0 0 0 0 0999 V2000 7.7176 -1.9125 -2.8447 K 0 0 0 0 0 6 0 0 0 0 0 0 4.7076 0.6070 0.2540 N 0 0 0 0 0 2 0 0 0 0 0 0 4.2658 -0.8980 0.7562 S 0 0 0 0 0 4 0 0 0 0 0 0 5.1220 -1.3468 1.8246 O 0 0 0 0 0 1 0 0 0 0 0 0 2.8400 -0.9724 0.9282 O 0 0 0 0 0 1 0 0 0 0 0 0 4.7952 -1.7483 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1436 -1.2721 -0.9397 F 0 0 0 0 0 2 0 0 0 0 0 0 5.0020 -3.0700 -0.5297 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 -1.5673 -2.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9411 -2.3767 -2.0021 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5579 -0.2939 -2.1040 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8837 -1.8321 -3.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7850 -0.7275 -3.2234 F 0 0 0 0 0 2 0 0 0 0 0 0 5.6676 -2.9755 -2.8530 F 0 0 0 0 0 2 0 0 0 0 0 0 4.4330 -2.0767 -4.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3979 -3.4296 -4.8012 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1506 -1.6539 -4.7830 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2905 -1.4912 -5.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5716 -1.5173 -6.8701 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 -0.1615 -5.4572 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6204 -2.1358 -5.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9064 -3.0538 -4.8930 F 0 0 0 0 0 2 0 0 0 0 0 0 6.5427 -2.9531 -7.0535 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8517 -1.2995 -6.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8516 -0.4519 -7.1005 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8257 -0.4209 -4.8904 F 0 0 0 0 0 2 0 0 0 0 0 0 9.1297 -2.0358 -5.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0379 -3.3514 -6.1616 F 0 0 0 0 0 0 0 0 0 0 0 0 10.1676 -1.5243 -6.5763 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5212 -1.9973 -4.5259 F 0 0 0 0 0 2 0 0 0 0 0 0 4.0287 1.3157 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 1 13 1 0 1 14 1 0 1 22 1 0 1 26 1 0 1 30 1 0 2 3 1 0 2 31 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 35 0 0 0 M V30 BEGIN ATOM M V30 1 K 7.717645 -1.912453 -2.844696 0 VAL=6 M V30 2 N 4.707607 0.607023 0.253971 0 VAL=2 M V30 3 S 4.265807 -0.897994 0.756175 0 VAL=4 M V30 4 O 5.121995 -1.346777 1.824554 0 VAL=1 M V30 5 O 2.839980 -0.972371 0.928243 0 VAL=1 M V30 6 C 4.795189 -1.748331 -0.745600 0 M V30 7 F 6.143601 -1.272068 -0.939732 0 VAL=2 M V30 8 F 5.001953 -3.069955 -0.529693 0 M V30 9 C 4.030984 -1.567252 -2.024028 0 M V30 10 F 2.941146 -2.376657 -2.002075 0 M V30 11 F 3.557852 -0.293865 -2.103996 0 M V30 12 C 4.883711 -1.832122 -3.214966 0 M V30 13 F 5.784964 -0.727518 -3.223409 0 VAL=2 M V30 14 F 5.667573 -2.975462 -2.852962 0 VAL=2 M V30 15 C 4.432995 -2.076738 -4.613526 0 M V30 16 F 4.397872 -3.429628 -4.801227 0 M V30 17 F 3.150610 -1.653864 -4.782951 0 M V30 18 C 5.290534 -1.491215 -5.712339 0 M V30 19 F 4.571550 -1.517328 -6.870080 0 M V30 20 F 5.479902 -0.161542 -5.457155 0 M V30 21 C 6.620362 -2.135753 -5.976802 0 M V30 22 F 6.906351 -3.053802 -4.892950 0 VAL=2 M V30 23 F 6.542703 -2.953070 -7.053481 0 M V30 24 C 7.851688 -1.299528 -6.047543 0 M V30 25 F 7.851575 -0.451896 -7.100465 0 M V30 26 F 7.825734 -0.420896 -4.890400 0 VAL=2 M V30 27 C 9.129692 -2.035833 -5.917305 0 M V30 28 F 9.037852 -3.351380 -6.161632 0 M V30 29 F 10.167625 -1.524287 -6.576345 0 M V30 30 F 9.521210 -1.997302 -4.525912 0 VAL=2 M V30 31 H 4.028748 1.315652 0.482252 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 7 M V30 2 1 1 13 M V30 3 1 1 14 M V30 4 1 1 22 M V30 5 1 1 26 M V30 6 1 1 30 M V30 7 1 2 3 M V30 8 1 2 31 M V30 9 1 3 4 M V30 10 1 3 5 M V30 11 1 3 6 M V30 12 1 6 7 M V30 13 1 6 8 M V30 14 1 6 9 M V30 15 1 9 10 M V30 16 1 9 11 M V30 17 1 9 12 M V30 18 1 12 13 M V30 19 1 12 14 M V30 20 1 12 15 M V30 21 1 15 16 M V30 22 1 15 17 M V30 23 1 15 18 M V30 24 1 18 19 M V30 25 1 18 20 M V30 26 1 18 21 M V30 27 1 21 22 M V30 28 1 21 23 M V30 29 1 21 24 M V30 30 1 24 25 M V30 31 1 24 26 M V30 32 1 24 27 M V30 33 1 27 28 M V30 34 1 27 29 M V30 35 1 27 30 M V30 END BOND M V30 END CTAB M END [\V3000]

7d8615a4690e46f495ec7d90c30a5d67c7c3e5149be62259eb1e7305165c687a

[H]ON(C(O[K]OP(O)O[H])C([H])([H])C([H])([H])C([H])([H])C1C([H])C([H])C([H])C([H])C1[H])C([H])([H])C([H])([H])C([H])[H]

[XYZ] 40 K1 P1 H19 C13 N1 O5 O 1.536 0.884 -0.732 C 2.735 0.990 -0.908 C 3.421 0.402 -2.128 C 2.554 -0.685 -2.770 C 2.607 -2.002 -1.977 C 1.466 -2.905 -2.376 C 1.504 -3.593 -3.586 C 0.435 -4.387 -3.975 C -0.679 -4.502 -3.156 C -0.726 -3.821 -1.947 C 0.343 -3.022 -1.563 N 3.521 1.818 -0.111 O 2.739 2.411 0.907 C 4.787 1.326 0.470 C 4.601 0.008 1.241 C 3.848 0.133 2.566 P 3.314 -1.539 3.226 O 2.318 -1.309 4.318 O 2.924 -2.376 2.037 O 4.723 -2.153 3.804 K 1.466 -0.773 1.060 H 4.420 0.022 -1.901 H 3.541 1.232 -2.835 H 2.891 -0.864 -3.793 H 1.515 -0.327 -2.818 H 2.533 -1.780 -0.896 H 3.565 -2.498 -2.158 H 2.375 -3.513 -4.227 H 0.471 -4.914 -4.922 H -1.512 -5.123 -3.465 H -1.596 -3.914 -1.301 H 0.307 -2.482 -0.602 H 2.591 3.336 0.645 H 5.166 2.118 1.120 H 5.493 1.187 -0.351 H 5.594 -0.411 1.433 H 4.056 -0.696 0.588 H 2.918 0.702 2.413 H 4.449 0.678 3.298 H 5.037 -2.131 4.707[\XYZ]

[V2000] ChemNLP 3D 40 40 0 0 0 0 0 0 0 0999 V2000 1.5359 0.8838 -0.7322 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7351 0.9898 -0.9077 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4209 0.4022 -2.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5541 -0.6850 -2.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6072 -2.0019 -1.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 -2.9050 -2.3759 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5037 -3.5931 -3.5861 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4354 -4.3866 -3.9747 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6795 -4.5020 -3.1564 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7261 -3.8211 -1.9467 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3426 -3.0218 -1.5630 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5215 1.8182 -0.1113 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7391 2.4105 0.9070 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7868 1.3256 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6006 0.0080 1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 0.1327 2.5657 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3143 -1.5392 3.2255 P 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -1.3091 4.3176 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9241 -2.3765 2.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7235 -2.1535 3.8042 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4658 -0.7735 1.0599 K 0 0 0 0 0 2 0 0 0 0 0 0 4.4204 0.0216 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 1.2322 -2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 -0.8637 -3.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -0.3272 -2.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 -1.7799 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 -2.4978 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 -3.5129 -4.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 -4.9137 -4.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 -5.1228 -3.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5959 -3.9136 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 -2.4820 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 3.3364 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1659 2.1184 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4933 1.1869 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5936 -0.4109 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 -0.6956 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9178 0.7017 2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4494 0.6781 3.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0368 -2.1310 4.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 5 26 1 0 5 27 1 0 6 7 1 0 6 11 1 0 7 8 1 0 7 28 1 0 8 9 1 0 8 29 1 0 9 10 1 0 9 30 1 0 10 11 1 0 10 31 1 0 11 32 1 0 12 13 1 0 12 14 1 0 13 33 1 0 14 15 1 0 14 34 1 0 14 35 1 0 15 16 1 0 15 36 1 0 15 37 1 0 16 38 1 0 16 39 1 0 17 18 1 0 17 19 1 0 17 20 1 0 19 21 1 0 20 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 40 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.535875 0.883799 -0.732158 0 M V30 2 C 2.735145 0.989759 -0.907707 0 VAL=3 M V30 3 C 3.420899 0.402205 -2.128091 0 M V30 4 C 2.554071 -0.684973 -2.770012 0 M V30 5 C 2.607186 -2.001938 -1.977101 0 M V30 6 C 1.466123 -2.904982 -2.375929 0 VAL=3 M V30 7 C 1.503704 -3.593139 -3.586120 0 VAL=3 M V30 8 C 0.435434 -4.386629 -3.974707 0 VAL=3 M V30 9 C -0.679493 -4.502016 -3.156446 0 VAL=3 M V30 10 C -0.726111 -3.821130 -1.946699 0 VAL=3 M V30 11 C 0.342635 -3.021830 -1.563003 0 VAL=3 M V30 12 N 3.521479 1.818223 -0.111281 0 M V30 13 O 2.739064 2.410534 0.907028 0 M V30 14 C 4.786820 1.325629 0.469897 0 M V30 15 C 4.600575 0.008019 1.240625 0 M V30 16 C 3.847533 0.132669 2.565657 0 VAL=3 M V30 17 P 3.314328 -1.539193 3.225513 0 M V30 18 O 2.317947 -1.309130 4.317649 0 VAL=1 M V30 19 O 2.924149 -2.376461 2.036880 0 M V30 20 O 4.723492 -2.153484 3.804195 0 M V30 21 K 1.465782 -0.773489 1.059852 0 VAL=2 M V30 22 H 4.420439 0.021587 -1.900646 0 M V30 23 H 3.541013 1.232217 -2.835142 0 M V30 24 H 2.891001 -0.863734 -3.793261 0 M V30 25 H 1.515476 -0.327178 -2.817618 0 M V30 26 H 2.532513 -1.779890 -0.895592 0 M V30 27 H 3.565347 -2.497751 -2.157823 0 M V30 28 H 2.374852 -3.512915 -4.226590 0 M V30 29 H 0.470849 -4.913732 -4.921893 0 M V30 30 H -1.512262 -5.122802 -3.464659 0 M V30 31 H -1.595900 -3.913638 -1.301496 0 M V30 32 H 0.306870 -2.482014 -0.602065 0 M V30 33 H 2.591181 3.336409 0.645451 0 M V30 34 H 5.165875 2.118372 1.120087 0 M V30 35 H 5.493254 1.186862 -0.351500 0 M V30 36 H 5.593567 -0.410902 1.433465 0 M V30 37 H 4.056041 -0.695564 0.588237 0 M V30 38 H 2.917799 0.701663 2.413306 0 M V30 39 H 4.449413 0.678101 3.298467 0 M V30 40 H 5.036834 -2.131033 4.707428 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 2 3 M V30 4 1 2 12 M V30 5 1 3 4 M V30 6 1 3 22 M V30 7 1 3 23 M V30 8 1 4 5 M V30 9 1 4 24 M V30 10 1 4 25 M V30 11 1 5 6 M V30 12 1 5 26 M V30 13 1 5 27 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 7 8 M V30 17 1 7 28 M V30 18 1 8 9 M V30 19 1 8 29 M V30 20 1 9 10 M V30 21 1 9 30 M V30 22 1 10 11 M V30 23 1 10 31 M V30 24 1 11 32 M V30 25 1 12 13 M V30 26 1 12 14 M V30 27 1 13 33 M V30 28 1 14 15 M V30 29 1 14 34 M V30 30 1 14 35 M V30 31 1 15 16 M V30 32 1 15 36 M V30 33 1 15 37 M V30 34 1 16 38 M V30 35 1 16 39 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 17 20 M V30 39 1 19 21 M V30 40 1 20 40 M V30 END BOND M V30 END CTAB M END [\V3000]

55577f2ecc280793d2e9db104cc1fdbf0ba3a86cde06dd1a1f2ef46d8ee830c9

[H]ON(C(O[K]OP(O)O[H])C([H])([H])C([H])([H])C([H])([H])C1C([H])C([H])C([H])C([H])C1[H])C([H])([H])C([H])([H])C([H])[H]

[XYZ] 40 K1 P1 H19 C13 N1 O5 O 1.700 1.352 -0.775 C 2.899 1.154 -0.898 C 3.456 0.353 -2.052 C 2.843 -1.062 -2.099 C 1.356 -1.063 -2.455 C 0.883 -2.498 -2.571 C 0.452 -3.184 -1.434 C 0.066 -4.517 -1.522 C 0.112 -5.163 -2.751 C 0.537 -4.483 -3.884 C 0.924 -3.159 -3.795 N 3.805 1.801 -0.082 O 3.143 2.562 0.907 C 4.998 1.162 0.494 C 4.676 -0.138 1.243 C 3.828 0.022 2.505 P 3.090 -1.601 3.091 O 2.124 -1.302 4.195 O 2.600 -2.329 1.869 O 4.414 -2.408 3.640 K 1.532 -0.595 0.770 H 4.541 0.286 -2.022 H 3.179 0.878 -2.974 H 2.976 -1.548 -1.106 H 3.396 -1.654 -2.840 H 1.203 -0.544 -3.400 H 0.780 -0.561 -1.670 H 0.411 -2.656 -0.460 H -0.264 -5.040 -0.635 H -0.185 -6.204 -2.819 H 0.569 -4.989 -4.838 H 1.254 -2.627 -4.670 H 2.947 3.426 0.498 H 5.443 1.906 1.164 H 5.698 0.968 -0.319 H 5.639 -0.593 1.509 H 4.164 -0.809 0.544 H 2.977 0.668 2.282 H 4.405 0.508 3.287 H 4.644 -2.479 4.569[\XYZ]

[V2000] ChemNLP 3D 40 40 0 0 0 0 0 0 0 0999 V2000 1.7002 1.3523 -0.7749 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 1.1541 -0.8976 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4563 0.3525 -2.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 -1.0624 -2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.0635 -2.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 -2.4976 -2.5712 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4518 -3.1841 -1.4338 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0663 -4.5166 -1.5219 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1124 -5.1629 -2.7507 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5367 -4.4831 -3.8843 C 0 0 0 0 0 3 0 0 0 0 0 0 0.9235 -3.1593 -3.7947 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8050 1.8011 -0.0819 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1431 2.5620 0.9067 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9980 1.1621 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6762 -0.1381 1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8277 0.0225 2.5052 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0896 -1.6013 3.0911 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1236 -1.3025 4.1953 O 0 0 0 0 0 1 0 0 0 0 0 0 2.6001 -2.3295 1.8689 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 -2.4084 3.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 -0.5950 0.7703 K 0 0 0 0 0 2 0 0 0 0 0 0 4.5412 0.2865 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 0.8784 -2.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9756 -1.5484 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 -1.6542 -2.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2032 -0.5441 -3.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 -0.5606 -1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 -2.6562 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 -5.0401 -0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 -6.2044 -2.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5685 -4.9895 -4.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 -2.6267 -4.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9469 3.4262 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 1.9063 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 0.9680 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6387 -0.5928 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1638 -0.8085 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 0.6685 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4047 0.5075 3.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 -2.4787 4.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 5 26 1 0 5 27 1 0 6 7 1 0 6 11 1 0 7 8 1 0 7 28 1 0 8 9 1 0 8 29 1 0 9 10 1 0 9 30 1 0 10 11 1 0 10 31 1 0 11 32 1 0 12 13 1 0 12 14 1 0 13 33 1 0 14 15 1 0 14 34 1 0 14 35 1 0 15 16 1 0 15 36 1 0 15 37 1 0 16 38 1 0 16 39 1 0 17 18 1 0 17 19 1 0 17 20 1 0 19 21 1 0 20 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 40 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.700183 1.352251 -0.774913 0 M V30 2 C 2.898704 1.154074 -0.897633 0 VAL=3 M V30 3 C 3.456285 0.352524 -2.051674 0 M V30 4 C 2.843184 -1.062415 -2.098888 0 M V30 5 C 1.355552 -1.063477 -2.454736 0 M V30 6 C 0.882666 -2.497562 -2.571169 0 VAL=3 M V30 7 C 0.451827 -3.184083 -1.433847 0 VAL=3 M V30 8 C 0.066287 -4.516613 -1.521926 0 VAL=3 M V30 9 C 0.112362 -5.162871 -2.750727 0 VAL=3 M V30 10 C 0.536660 -4.483114 -3.884292 0 VAL=3 M V30 11 C 0.923514 -3.159277 -3.794672 0 VAL=3 M V30 12 N 3.804958 1.801110 -0.081928 0 M V30 13 O 3.143143 2.561968 0.906710 0 M V30 14 C 4.997988 1.162138 0.494138 0 M V30 15 C 4.676169 -0.138051 1.242917 0 M V30 16 C 3.827745 0.022465 2.505188 0 VAL=3 M V30 17 P 3.089557 -1.601301 3.091113 0 M V30 18 O 2.123604 -1.302466 4.195318 0 VAL=1 M V30 19 O 2.600101 -2.329454 1.868943 0 M V30 20 O 4.413995 -2.408363 3.639852 0 M V30 21 K 1.532150 -0.595042 0.770272 0 VAL=2 M V30 22 H 4.541203 0.286497 -2.022400 0 M V30 23 H 3.179012 0.878421 -2.974159 0 M V30 24 H 2.975611 -1.548394 -1.106066 0 M V30 25 H 3.395789 -1.654172 -2.840115 0 M V30 26 H 1.203207 -0.544100 -3.399645 0 M V30 27 H 0.779700 -0.560633 -1.669529 0 M V30 28 H 0.410886 -2.656192 -0.459634 0 M V30 29 H -0.263936 -5.040147 -0.635373 0 M V30 30 H -0.184502 -6.204434 -2.818875 0 M V30 31 H 0.568505 -4.989467 -4.837931 0 M V30 32 H 1.253689 -2.626657 -4.670372 0 M V30 33 H 2.946905 3.426235 0.498364 0 M V30 34 H 5.443169 1.906270 1.163927 0 M V30 35 H 5.698421 0.968014 -0.318822 0 M V30 36 H 5.638740 -0.592846 1.509271 0 M V30 37 H 4.163835 -0.808501 0.544322 0 M V30 38 H 2.976878 0.668474 2.282035 0 M V30 39 H 4.404702 0.507514 3.287422 0 M V30 40 H 4.644471 -2.478655 4.568504 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 2 3 M V30 4 1 2 12 M V30 5 1 3 4 M V30 6 1 3 22 M V30 7 1 3 23 M V30 8 1 4 5 M V30 9 1 4 24 M V30 10 1 4 25 M V30 11 1 5 6 M V30 12 1 5 26 M V30 13 1 5 27 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 7 8 M V30 17 1 7 28 M V30 18 1 8 9 M V30 19 1 8 29 M V30 20 1 9 10 M V30 21 1 9 30 M V30 22 1 10 11 M V30 23 1 10 31 M V30 24 1 11 32 M V30 25 1 12 13 M V30 26 1 12 14 M V30 27 1 13 33 M V30 28 1 14 15 M V30 29 1 14 34 M V30 30 1 14 35 M V30 31 1 15 16 M V30 32 1 15 36 M V30 33 1 15 37 M V30 34 1 16 38 M V30 35 1 16 39 M V30 36 1 17 18 M V30 37 1 17 19 M V30 38 1 17 20 M V30 39 1 19 21 M V30 40 1 20 40 M V30 END BOND M V30 END CTAB M END [\V3000]

f55bf905a22a6bee2bf7765211e9cfdaad39beff549192b33e868bdab21faa46

[H]ON(C(O)C([H])([H])C([H])([H])C([H])([H])C1C([H])C([H])C([H])C([H])C1[H])C([H])([H])C([H])([H])C([H])[H].[H]OP(O)O[K]

[XYZ] 40 K1 P1 H19 C13 N1 O5 O 3.014 1.952 0.024 C 3.839 1.255 -0.542 C 3.499 0.550 -1.842 C 2.159 -0.174 -1.640 C 1.422 -0.591 -2.913 C 0.380 -1.643 -2.598 C -0.362 -1.608 -1.418 C -1.267 -2.619 -1.124 C -1.451 -3.675 -2.008 C -0.741 -3.701 -3.199 C 0.175 -2.697 -3.486 N 5.155 1.174 -0.088 O 5.294 1.960 1.088 C 5.671 -0.162 0.267 C 4.573 -0.853 1.072 C 4.837 -2.223 1.689 P 3.157 -2.733 2.352 O 2.711 -1.692 3.344 O 2.268 -2.941 1.156 O 3.400 -4.195 3.047 K 1.703 -0.481 1.216 H 4.284 -0.138 -2.161 H 3.398 1.331 -2.608 H 1.505 0.494 -1.059 H 2.342 -1.077 -1.040 H 2.135 -0.998 -3.640 H 0.950 0.281 -3.372 H -0.259 -0.778 -0.709 H -1.835 -2.581 -0.195 H -2.144 -4.468 -1.769 H -0.889 -4.510 -3.907 H 0.738 -2.731 -4.418 H 4.761 2.762 0.920 H 6.587 -0.000 0.843 H 5.918 -0.702 -0.651 H 3.725 -0.975 0.383 H 4.248 -0.161 1.869 H 5.597 -2.159 2.467 H 5.183 -2.925 0.927 H 3.744 -4.415 3.916[\XYZ]

[V2000] ChemNLP 3D 40 39 0 0 0 0 0 0 0 0999 V2000 3.0143 1.9518 0.0239 O 0 0 0 0 0 1 0 0 0 0 0 0 3.8388 1.2552 -0.5422 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4991 0.5496 -1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1588 -0.1736 -1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4225 -0.5913 -2.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 -1.6427 -2.5977 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3619 -1.6076 -1.4176 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2669 -2.6193 -1.1238 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4511 -3.6747 -2.0076 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7413 -3.7013 -3.1987 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1747 -2.6968 -3.4864 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1551 1.1741 -0.0877 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 1.9603 1.0877 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6714 -0.1624 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 -0.8528 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8371 -2.2228 1.6892 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1571 -2.7334 2.3518 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7114 -1.6924 3.3437 O 0 0 0 0 0 1 0 0 0 0 0 0 2.2682 -2.9414 1.1561 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 -4.1953 3.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7032 -0.4810 1.2156 K 0 0 0 0 0 1 0 0 0 0 0 0 4.2839 -0.1375 -2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 1.3306 -2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 0.4938 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3423 -1.0772 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 -0.9979 -3.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9496 0.2814 -3.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2586 -0.7781 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 -2.5806 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 -4.4684 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 -4.5098 -3.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 -2.7314 -4.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 2.7617 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5874 -0.0002 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9185 -0.7024 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7248 -0.9748 0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 -0.1608 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5972 -2.1587 2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1827 -2.9252 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7441 -4.4151 3.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 5 26 1 0 5 27 1 0 6 7 1 0 6 11 1 0 7 8 1 0 7 28 1 0 8 9 1 0 8 29 1 0 9 10 1 0 9 30 1 0 10 11 1 0 10 31 1 0 11 32 1 0 12 13 1 0 12 14 1 0 13 33 1 0 14 15 1 0 14 34 1 0 14 35 1 0 15 16 1 0 15 36 1 0 15 37 1 0 16 38 1 0 16 39 1 0 17 18 1 0 17 19 1 0 17 20 1 0 19 21 1 0 20 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 39 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.014309 1.951773 0.023922 0 VAL=1 M V30 2 C 3.838822 1.255246 -0.542226 0 VAL=3 M V30 3 C 3.499078 0.549643 -1.842362 0 M V30 4 C 2.158786 -0.173622 -1.639674 0 M V30 5 C 1.422496 -0.591299 -2.912762 0 M V30 6 C 0.380078 -1.642667 -2.597685 0 VAL=3 M V30 7 C -0.361870 -1.607595 -1.417643 0 VAL=3 M V30 8 C -1.266907 -2.619285 -1.123806 0 VAL=3 M V30 9 C -1.451125 -3.674696 -2.007559 0 VAL=3 M V30 10 C -0.741255 -3.701312 -3.198655 0 VAL=3 M V30 11 C 0.174658 -2.696772 -3.486418 0 VAL=3 M V30 12 N 5.155129 1.174107 -0.087728 0 M V30 13 O 5.293922 1.960338 1.087684 0 M V30 14 C 5.671390 -0.162370 0.266522 0 M V30 15 C 4.572633 -0.852752 1.072478 0 M V30 16 C 4.837060 -2.222806 1.689194 0 VAL=3 M V30 17 P 3.157122 -2.733421 2.351821 0 M V30 18 O 2.711364 -1.692359 3.343732 0 VAL=1 M V30 19 O 2.268230 -2.941415 1.156131 0 M V30 20 O 3.399530 -4.195265 3.047497 0 M V30 21 K 1.703188 -0.481029 1.215583 0 VAL=1 M V30 22 H 4.283905 -0.137549 -2.160702 0 M V30 23 H 3.397592 1.330578 -2.607785 0 M V30 24 H 1.504697 0.493823 -1.058640 0 M V30 25 H 2.342269 -1.077206 -1.040196 0 M V30 26 H 2.135429 -0.997882 -3.640229 0 M V30 27 H 0.949645 0.281379 -3.372250 0 M V30 28 H -0.258558 -0.778070 -0.709185 0 M V30 29 H -1.835221 -2.580632 -0.194860 0 M V30 30 H -2.143875 -4.468425 -1.768657 0 M V30 31 H -0.888936 -4.509828 -3.907387 0 M V30 32 H 0.738157 -2.731369 -4.417860 0 M V30 33 H 4.761242 2.761714 0.920348 0 M V30 34 H 6.587361 -0.000221 0.842768 0 M V30 35 H 5.918475 -0.702399 -0.651372 0 M V30 36 H 3.724821 -0.974842 0.383229 0 M V30 37 H 4.247871 -0.160836 1.869335 0 M V30 38 H 5.597245 -2.158718 2.467425 0 M V30 39 H 5.182696 -2.925225 0.926905 0 M V30 40 H 3.744098 -4.415076 3.916417 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 12 M V30 4 1 3 4 M V30 5 1 3 22 M V30 6 1 3 23 M V30 7 1 4 5 M V30 8 1 4 24 M V30 9 1 4 25 M V30 10 1 5 6 M V30 11 1 5 26 M V30 12 1 5 27 M V30 13 1 6 7 M V30 14 1 6 11 M V30 15 1 7 8 M V30 16 1 7 28 M V30 17 1 8 9 M V30 18 1 8 29 M V30 19 1 9 10 M V30 20 1 9 30 M V30 21 1 10 11 M V30 22 1 10 31 M V30 23 1 11 32 M V30 24 1 12 13 M V30 25 1 12 14 M V30 26 1 13 33 M V30 27 1 14 15 M V30 28 1 14 34 M V30 29 1 14 35 M V30 30 1 15 16 M V30 31 1 15 36 M V30 32 1 15 37 M V30 33 1 16 38 M V30 34 1 16 39 M V30 35 1 17 18 M V30 36 1 17 19 M V30 37 1 17 20 M V30 38 1 19 21 M V30 39 1 20 40 M V30 END BOND M V30 END CTAB M END [\V3000]

0591b579601f5533811f401abae8b4ee518654f0dcb827dd882a408182689781

[H]C1C([H])C([H])C(C([H])([H])C([H])([H])C([H])([H])C2O[K]O([H])N2C([H])([H])C([H])([H])C([H])[H])C([H])C1[H].[H]OP(O)O

[XYZ] 40 K1 P1 H19 C13 N1 O5 O 4.058 0.516 -1.745 C 3.598 0.617 -0.613 C 2.116 0.484 -0.336 C 1.460 -0.314 -1.469 C -0.029 -0.584 -1.211 C -0.567 -1.496 -2.287 C -0.428 -2.877 -2.162 C -0.875 -3.722 -3.167 C -1.465 -3.195 -4.309 C -1.609 -1.821 -4.439 C -1.160 -0.974 -3.434 N 4.420 1.020 0.417 O 5.781 0.995 0.010 C 4.299 0.548 1.814 C 4.421 -0.975 1.894 C 4.354 -1.466 3.336 P 4.039 -3.311 3.322 O 2.655 -3.520 2.785 O 5.212 -3.994 2.707 O 4.068 -3.627 4.960 K 5.088 2.602 -1.676 H 1.693 1.497 -0.283 H 1.938 0.002 0.628 H 1.988 -1.268 -1.576 H 1.573 0.237 -2.411 H -0.578 0.361 -1.200 H -0.149 -1.056 -0.232 H 0.029 -3.294 -1.271 H -0.761 -4.796 -3.061 H -1.810 -3.857 -5.095 H -2.070 -1.404 -5.327 H -1.281 0.099 -3.541 H 5.913 0.135 -0.442 H 3.337 0.898 2.197 H 5.098 1.040 2.379 H 5.366 -1.285 1.440 H 3.611 -1.424 1.308 H 3.537 -0.963 3.859 H 5.282 -1.223 3.856 H 3.265 -3.625 5.481[\XYZ]

[V2000] ChemNLP 3D 40 40 0 0 0 0 0 0 0 0999 V2000 4.0577 0.5158 -1.7449 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5976 0.6170 -0.6133 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1163 0.4837 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 -0.3144 -1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0286 -0.5842 -1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 -1.4964 -2.2874 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4276 -2.8768 -2.1619 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8755 -3.7222 -3.1668 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4648 -3.1954 -4.3086 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6093 -1.8207 -4.4385 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1603 -0.9742 -3.4335 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4204 1.0195 0.4173 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 0.9946 0.0095 O 0 0 0 0 0 3 0 0 0 0 0 0 4.2995 0.5479 1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 -0.9751 1.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 -1.4660 3.3363 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0388 -3.3114 3.3218 P 0 0 0 0 0 0 0 0 0 0 0 0 2.6553 -3.5200 2.7848 O 0 0 0 0 0 1 0 0 0 0 0 0 5.2123 -3.9935 2.7074 O 0 0 0 0 0 1 0 0 0 0 0 0 4.0676 -3.6273 4.9601 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 2.6017 -1.6762 K 0 0 0 0 0 2 0 0 0 0 0 0 1.6932 1.4972 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 0.0016 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 -1.2680 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 0.2369 -2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 0.3614 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 -1.0561 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 -3.2944 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7607 -4.7959 -3.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 -3.8569 -5.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 -1.4037 -5.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2811 0.0990 -3.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9134 0.1345 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3368 0.8975 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0980 1.0402 2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3665 -1.2847 1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6106 -1.4235 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 -0.9629 3.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2818 -1.2231 3.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.6249 5.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 22 1 0 3 23 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 5 26 1 0 5 27 1 0 6 7 1 0 6 11 1 0 7 8 1 0 7 28 1 0 8 9 1 0 8 29 1 0 9 10 1 0 9 30 1 0 10 11 1 0 10 31 1 0 11 32 1 0 12 13 1 0 12 14 1 0 13 21 1 0 13 33 1 0 14 15 1 0 14 34 1 0 14 35 1 0 15 16 1 0 15 36 1 0 15 37 1 0 16 38 1 0 16 39 1 0 17 18 1 0 17 19 1 0 17 20 1 0 20 40 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 40 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.057670 0.515768 -1.744894 0 M V30 2 C 3.597611 0.616963 -0.613333 0 VAL=3 M V30 3 C 2.116321 0.483702 -0.335587 0 M V30 4 C 1.460468 -0.314379 -1.469454 0 M V30 5 C -0.028611 -0.584201 -1.211188 0 M V30 6 C -0.567128 -1.496385 -2.287418 0 VAL=3 M V30 7 C -0.427649 -2.876780 -2.161905 0 VAL=3 M V30 8 C -0.875472 -3.722159 -3.166782 0 VAL=3 M V30 9 C -1.464783 -3.195426 -4.308592 0 VAL=3 M V30 10 C -1.609344 -1.820747 -4.438512 0 VAL=3 M V30 11 C -1.160310 -0.974184 -3.433517 0 VAL=3 M V30 12 N 4.420398 1.019516 0.417338 0 M V30 13 O 5.781165 0.994646 0.009537 0 VAL=3 M V30 14 C 4.299488 0.547867 1.814200 0 M V30 15 C 4.421002 -0.975117 1.894087 0 M V30 16 C 4.353921 -1.466001 3.336290 0 VAL=3 M V30 17 P 4.038842 -3.311424 3.321758 0 M V30 18 O 2.655262 -3.520040 2.784835 0 VAL=1 M V30 19 O 5.212320 -3.993524 2.707354 0 VAL=1 M V30 20 O 4.067618 -3.627308 4.960058 0 M V30 21 K 5.087850 2.601654 -1.676230 0 VAL=2 M V30 22 H 1.693232 1.497176 -0.283021 0 M V30 23 H 1.938024 0.001602 0.628212 0 M V30 24 H 1.988106 -1.268023 -1.576333 0 M V30 25 H 1.572892 0.236936 -2.411031 0 M V30 26 H -0.577809 0.361404 -1.200230 0 M V30 27 H -0.149499 -1.056058 -0.231601 0 M V30 28 H 0.029306 -3.294374 -1.271317 0 M V30 29 H -0.760720 -4.795878 -3.060634 0 M V30 30 H -1.809745 -3.856861 -5.094567 0 M V30 31 H -2.069848 -1.403656 -5.327061 0 M V30 32 H -1.281067 0.099033 -3.540931 0 M V30 33 H 5.913443 0.134543 -0.442338 0 M V30 34 H 3.336756 0.897513 2.196968 0 M V30 35 H 5.097967 1.040225 2.378768 0 M V30 36 H 5.366455 -1.284717 1.440195 0 M V30 37 H 3.610621 -1.423517 1.308009 0 M V30 38 H 3.536953 -0.962884 3.858517 0 M V30 39 H 5.281843 -1.223120 3.856283 0 M V30 40 H 3.264647 -3.624943 5.481108 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 2 3 M V30 4 1 2 12 M V30 5 1 3 4 M V30 6 1 3 22 M V30 7 1 3 23 M V30 8 1 4 5 M V30 9 1 4 24 M V30 10 1 4 25 M V30 11 1 5 6 M V30 12 1 5 26 M V30 13 1 5 27 M V30 14 1 6 7 M V30 15 1 6 11 M V30 16 1 7 8 M V30 17 1 7 28 M V30 18 1 8 9 M V30 19 1 8 29 M V30 20 1 9 10 M V30 21 1 9 30 M V30 22 1 10 11 M V30 23 1 10 31 M V30 24 1 11 32 M V30 25 1 12 13 M V30 26 1 12 14 M V30 27 1 13 21 M V30 28 1 13 33 M V30 29 1 14 15 M V30 30 1 14 34 M V30 31 1 14 35 M V30 32 1 15 16 M V30 33 1 15 36 M V30 34 1 15 37 M V30 35 1 16 38 M V30 36 1 16 39 M V30 37 1 17 18 M V30 38 1 17 19 M V30 39 1 17 20 M V30 40 1 20 40 M V30 END BOND M V30 END CTAB M END [\V3000]

594eb76770ef9fd9391df201b11e8c1f2e8fe57ebe725d149b62da076086d57d

[H]C1C([H])C([H])C(C2([H])N([H])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O[K]OP(O)(O[K])OC2([H])[H])C([H])C1[H]

[XYZ] 43 K2 P1 H20 C14 N1 O5 C 3.643 0.497 0.453 C 3.793 -1.019 0.351 C 3.497 -1.658 1.706 C 3.731 -3.179 1.741 C 4.402 -3.608 3.054 C 5.784 -2.976 3.156 O 6.458 -2.774 2.145 N 6.232 -2.695 4.396 C 7.339 -1.731 4.535 C 7.280 -1.040 5.907 O 6.374 0.016 5.935 P 5.112 0.457 4.876 O 4.277 -0.820 4.625 O 4.346 1.534 5.600 O 5.775 0.952 3.571 C 8.660 -2.406 4.252 C 9.329 -2.111 3.063 C 10.546 -2.710 2.767 C 11.110 -3.604 3.671 C 10.450 -3.900 4.855 C 9.228 -3.312 5.141 K 6.446 -0.448 1.860 K 2.909 0.842 3.337 H 3.832 0.979 -0.508 H 4.362 0.879 1.203 H 2.624 0.757 0.785 H 4.839 -1.248 0.076 H 3.129 -1.413 -0.425 H 2.458 -1.418 2.007 H 4.167 -1.174 2.438 H 4.381 -3.471 0.907 H 2.784 -3.708 1.622 H 4.515 -4.695 3.071 H 3.782 -3.313 3.911 H 5.525 -2.633 5.123 H 7.187 -0.937 3.781 H 8.285 -0.646 6.130 H 7.032 -1.778 6.682 H 8.878 -1.401 2.345 H 11.049 -2.484 1.827 H 12.062 -4.070 3.446 H 10.887 -4.597 5.557 H 8.712 -3.558 6.058[\XYZ]

[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 3.6432 0.4967 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7931 -1.0188 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 -1.6582 1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 -3.1790 1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 -3.6077 3.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7838 -2.9756 3.1556 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4580 -2.7740 2.1453 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2316 -2.6945 4.3956 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3388 -1.7312 4.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2798 -1.0400 5.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3742 0.0158 5.9345 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1119 0.4569 4.8761 P 0 0 0 0 0 4 0 0 0 0 0 0 4.2773 -0.8198 4.6247 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3459 1.5336 5.5996 O 0 0 0 0 0 1 0 0 0 0 0 0 5.7749 0.9517 3.5709 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6600 -2.4060 4.2517 C 0 0 0 0 0 3 0 0 0 0 0 0 9.3289 -2.1109 3.0632 C 0 0 0 0 0 3 0 0 0 0 0 0 10.5458 -2.7103 2.7667 C 0 0 0 0 0 3 0 0 0 0 0 0 11.1104 -3.6039 3.6705 C 0 0 0 0 0 3 0 0 0 0 0 0 10.4500 -3.8997 4.8548 C 0 0 0 0 0 3 0 0 0 0 0 0 9.2278 -3.3118 5.1410 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4465 -0.4476 1.8602 K 0 0 0 0 0 2 0 0 0 0 0 0 2.9085 0.8417 3.3369 K 0 0 0 0 0 1 0 0 0 0 0 0 3.8323 0.9791 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 0.8789 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6245 0.7567 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 -1.2482 0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1294 -1.4130 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 -1.4177 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -1.1740 2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3813 -3.4713 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 -3.7083 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5148 -4.6950 3.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 -3.3131 3.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 -2.6331 5.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1869 -0.9375 3.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2846 -0.6460 6.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0316 -1.7784 6.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8779 -1.4012 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0492 -2.4845 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0622 -4.0699 3.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8872 -4.5971 5.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7124 -3.5583 6.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 27 1 0 2 28 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 33 1 0 5 34 1 0 6 7 1 0 6 8 1 0 7 22 1 0 8 9 1 0 8 35 1 0 9 10 1 0 9 16 1 0 9 36 1 0 10 11 1 0 10 37 1 0 10 38 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 13 23 1 0 15 22 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 39 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.643221 0.496700 0.452973 0 M V30 2 C 3.793052 -1.018753 0.350870 0 M V30 3 C 3.497404 -1.658222 1.705812 0 M V30 4 C 3.731033 -3.179030 1.741472 0 M V30 5 C 4.401917 -3.607730 3.054384 0 M V30 6 C 5.783769 -2.975641 3.155572 0 VAL=3 M V30 7 O 6.458035 -2.774004 2.145321 0 M V30 8 N 6.231631 -2.694506 4.395591 0 M V30 9 C 7.338772 -1.731184 4.534948 0 M V30 10 C 7.279770 -1.039997 5.906906 0 M V30 11 O 6.374178 0.015763 5.934515 0 M V30 12 P 5.111864 0.456898 4.876119 0 VAL=4 M V30 13 O 4.277316 -0.819813 4.624727 0 M V30 14 O 4.345869 1.533607 5.599563 0 VAL=1 M V30 15 O 5.774853 0.951660 3.570859 0 M V30 16 C 8.659972 -2.405969 4.251720 0 VAL=3 M V30 17 C 9.328949 -2.110866 3.063176 0 VAL=3 M V30 18 C 10.545825 -2.710263 2.766668 0 VAL=3 M V30 19 C 11.110439 -3.603872 3.670508 0 VAL=3 M V30 20 C 10.450026 -3.899662 4.854752 0 VAL=3 M V30 21 C 9.227794 -3.311822 5.141043 0 VAL=3 M V30 22 K 6.446465 -0.447566 1.860159 0 VAL=2 M V30 23 K 2.908515 0.841719 3.336946 0 VAL=1 M V30 24 H 3.832304 0.979109 -0.508304 0 M V30 25 H 4.361598 0.878923 1.203286 0 M V30 26 H 2.624473 0.756733 0.784950 0 M V30 27 H 4.838528 -1.248168 0.076462 0 M V30 28 H 3.129361 -1.412999 -0.425065 0 M V30 29 H 2.458071 -1.417743 2.006997 0 M V30 30 H 4.166655 -1.174021 2.437688 0 M V30 31 H 4.381263 -3.471253 0.907041 0 M V30 32 H 2.783962 -3.708304 1.622333 0 M V30 33 H 4.514775 -4.694970 3.070559 0 M V30 34 H 3.781737 -3.313095 3.910779 0 M V30 35 H 5.524630 -2.633126 5.123403 0 M V30 36 H 7.186880 -0.937460 3.780915 0 M V30 37 H 8.284613 -0.646012 6.129648 0 M V30 38 H 7.031635 -1.778443 6.682019 0 M V30 39 H 8.877878 -1.401239 2.344519 0 M V30 40 H 11.049205 -2.484453 1.826715 0 M V30 41 H 12.062192 -4.069911 3.445651 0 M V30 42 H 10.887173 -4.597062 5.556509 0 M V30 43 H 8.712399 -3.558349 6.058291 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 24 M V30 3 1 1 25 M V30 4 1 1 26 M V30 5 1 2 3 M V30 6 1 2 27 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 29 M V30 10 1 3 30 M V30 11 1 4 5 M V30 12 1 4 31 M V30 13 1 4 32 M V30 14 1 5 6 M V30 15 1 5 33 M V30 16 1 5 34 M V30 17 1 6 7 M V30 18 1 6 8 M V30 19 1 7 22 M V30 20 1 8 9 M V30 21 1 8 35 M V30 22 1 9 10 M V30 23 1 9 16 M V30 24 1 9 36 M V30 25 1 10 11 M V30 26 1 10 37 M V30 27 1 10 38 M V30 28 1 11 12 M V30 29 1 12 13 M V30 30 1 12 14 M V30 31 1 12 15 M V30 32 1 13 23 M V30 33 1 15 22 M V30 34 1 16 17 M V30 35 1 16 21 M V30 36 1 17 18 M V30 37 1 17 39 M V30 38 1 18 19 M V30 39 1 18 40 M V30 40 1 19 20 M V30 41 1 19 41 M V30 42 1 20 21 M V30 43 1 20 42 M V30 44 1 21 43 M V30 END BOND M V30 END CTAB M END [\V3000]

e4ada8e86821128bb7a6652968a1ae6f0c16ae0efc28f9beb8231bc2c881cc5e

[H]C1C([H])C([H])C(C([H])(N([H])C(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OP2(O[K])O[K]O2)C([H])C1[H]

[XYZ] 43 K2 P1 H20 C14 N1 O5 C 10.134 -0.294 1.645 C 9.831 -1.268 2.781 C 10.074 -2.717 2.350 C 9.844 -3.752 3.458 C 8.379 -3.903 3.878 C 7.943 -2.842 4.870 O 8.739 -2.146 5.497 N 6.631 -2.736 5.164 C 5.440 -3.015 4.364 C 4.312 -2.141 5.016 O 4.820 -0.931 5.444 P 4.406 0.750 4.835 O 4.553 0.621 3.318 O 2.960 0.914 5.272 O 5.480 1.528 5.548 C 5.587 -2.659 2.897 C 4.988 -3.472 1.934 C 4.989 -3.095 0.598 C 5.578 -1.898 0.208 C 6.182 -1.088 1.158 C 6.189 -1.469 2.492 K 2.262 -0.156 3.228 K 7.401 0.076 5.039 H 9.851 0.719 1.928 H 9.576 -0.575 0.749 H 11.197 -0.303 1.403 H 8.776 -1.138 3.085 H 10.460 -1.030 3.652 H 11.112 -2.807 2.013 H 9.429 -2.955 1.495 H 10.442 -3.495 4.340 H 10.199 -4.722 3.093 H 8.249 -4.865 4.393 H 7.715 -3.915 3.008 H 6.462 -2.014 5.870 H 5.178 -4.079 4.459 H 3.898 -2.711 5.870 H 3.501 -2.012 4.250 H 4.526 -4.407 2.230 H 4.534 -3.742 -0.144 H 5.569 -1.595 -0.834 H 6.636 -0.145 0.868 H 6.638 -0.814 3.233[\XYZ]

[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 10.1337 -0.2938 1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8305 -1.2679 2.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0740 -2.7175 2.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8442 -3.7519 3.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3786 -3.9027 3.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9428 -2.8419 4.8699 C 0 0 0 0 0 3 0 0 0 0 0 0 8.7392 -2.1461 5.4970 O 0 0 0 0 0 1 0 0 0 0 0 0 6.6306 -2.7363 5.1639 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 -3.0148 4.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 -2.1415 5.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8204 -0.9312 5.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4061 0.7499 4.8349 P 0 0 0 0 0 4 0 0 0 0 0 0 4.5526 0.6210 3.3179 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9603 0.9142 5.2723 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 1.5279 5.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5874 -2.6588 2.8966 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9878 -3.4715 1.9340 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9889 -3.0947 0.5985 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5777 -1.8977 0.2081 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1820 -1.0879 1.1578 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1888 -1.4693 2.4920 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2619 -0.1559 3.2284 K 0 0 0 0 0 2 0 0 0 0 0 0 7.4015 0.0757 5.0392 K 0 0 0 0 0 1 0 0 0 0 0 0 9.8510 0.7195 1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5763 -0.5751 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1975 -0.3029 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7763 -1.1375 3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4601 -1.0298 3.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1116 -2.8068 2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4285 -2.9546 1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4425 -3.4953 4.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1990 -4.7219 3.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2487 -4.8649 4.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7149 -3.9153 3.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4623 -2.0142 5.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1777 -4.0795 4.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8979 -2.7113 5.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5007 -2.0117 4.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5265 -4.4069 2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 -3.7417 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5685 -1.5947 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6357 -0.1448 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6384 -0.8135 3.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 27 1 0 2 28 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 33 1 0 5 34 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 35 1 0 9 10 1 0 9 16 1 0 9 36 1 0 10 11 1 0 10 37 1 0 10 38 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 13 22 1 0 14 22 1 0 15 23 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 39 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 C 10.133704 -0.293845 1.644728 0 M V30 2 C 9.830532 -1.267935 2.781128 0 M V30 3 C 10.074001 -2.717459 2.349731 0 M V30 4 C 9.844173 -3.751860 3.458221 0 M V30 5 C 8.378618 -3.902702 3.877703 0 M V30 6 C 7.942773 -2.841855 4.869913 0 VAL=3 M V30 7 O 8.739223 -2.146050 5.497046 0 VAL=1 M V30 8 N 6.630562 -2.736299 5.163925 0 M V30 9 C 5.440000 -3.014777 4.363831 0 M V30 10 C 4.311965 -2.141479 5.016076 0 M V30 11 O 4.820416 -0.931202 5.444266 0 M V30 12 P 4.406112 0.749934 4.834930 0 VAL=4 M V30 13 O 4.552609 0.621040 3.317851 0 M V30 14 O 2.960311 0.914163 5.272335 0 M V30 15 O 5.479885 1.527872 5.548312 0 M V30 16 C 5.587357 -2.658825 2.896631 0 VAL=3 M V30 17 C 4.987817 -3.471548 1.934037 0 VAL=3 M V30 18 C 4.988866 -3.094699 0.598457 0 VAL=3 M V30 19 C 5.577716 -1.897718 0.208061 0 VAL=3 M V30 20 C 6.181957 -1.087868 1.157784 0 VAL=3 M V30 21 C 6.188759 -1.469266 2.492034 0 VAL=3 M V30 22 K 2.261850 -0.155922 3.228367 0 VAL=2 M V30 23 K 7.401461 0.075747 5.039234 0 VAL=1 M V30 24 H 9.850960 0.719492 1.928489 0 M V30 25 H 9.576341 -0.575088 0.748729 0 M V30 26 H 11.197478 -0.302892 1.403310 0 M V30 27 H 8.776349 -1.137514 3.084700 0 M V30 28 H 10.460113 -1.029799 3.651923 0 M V30 29 H 11.111561 -2.806836 2.012995 0 M V30 30 H 9.428517 -2.954621 1.494841 0 M V30 31 H 10.442455 -3.495348 4.340457 0 M V30 32 H 10.199002 -4.721943 3.092502 0 M V30 33 H 8.248723 -4.864877 4.392652 0 M V30 34 H 7.714880 -3.915274 3.007746 0 M V30 35 H 6.462325 -2.014161 5.869770 0 M V30 36 H 5.177731 -4.079479 4.459010 0 M V30 37 H 3.897909 -2.711282 5.870084 0 M V30 38 H 3.500670 -2.011695 4.250109 0 M V30 39 H 4.526474 -4.406942 2.229521 0 M V30 40 H 4.534378 -3.741749 -0.144456 0 M V30 41 H 5.568543 -1.594744 -0.833741 0 M V30 42 H 6.635651 -0.144757 0.867565 0 M V30 43 H 6.638386 -0.813542 3.233139 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 24 M V30 3 1 1 25 M V30 4 1 1 26 M V30 5 1 2 3 M V30 6 1 2 27 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 29 M V30 10 1 3 30 M V30 11 1 4 5 M V30 12 1 4 31 M V30 13 1 4 32 M V30 14 1 5 6 M V30 15 1 5 33 M V30 16 1 5 34 M V30 17 1 6 7 M V30 18 1 6 8 M V30 19 1 8 9 M V30 20 1 8 35 M V30 21 1 9 10 M V30 22 1 9 16 M V30 23 1 9 36 M V30 24 1 10 11 M V30 25 1 10 37 M V30 26 1 10 38 M V30 27 1 11 12 M V30 28 1 12 13 M V30 29 1 12 14 M V30 30 1 12 15 M V30 31 1 13 22 M V30 32 1 14 22 M V30 33 1 15 23 M V30 34 1 16 17 M V30 35 1 16 21 M V30 36 1 17 18 M V30 37 1 17 39 M V30 38 1 18 19 M V30 39 1 18 40 M V30 40 1 19 20 M V30 41 1 19 41 M V30 42 1 20 21 M V30 43 1 20 42 M V30 44 1 21 43 M V30 END BOND M V30 END CTAB M END [\V3000]

2f6ff155644ddb11f4a6feb7e31ace533b870b929cdb4a0421ee8db658f6c970

[H]C1C([H])C([H])C(C([H])(N([H])C(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])O2[K]O3[K]OP32O)C([H])C1[H]

[XYZ] 43 K2 P1 H20 C14 N1 O5 C 3.771 -4.534 0.963 C 3.897 -5.386 2.227 C 5.320 -5.362 2.806 C 5.535 -4.076 3.602 C 6.995 -3.803 3.999 C 6.926 -2.577 4.887 O 6.972 -2.665 6.110 N 6.654 -1.364 4.341 C 6.593 -0.922 2.949 C 6.204 0.573 3.081 O 4.890 0.627 3.526 P 4.423 0.980 5.274 O 3.043 1.509 5.077 O 4.498 -0.421 5.924 O 5.548 1.884 5.747 C 7.903 -1.183 2.260 C 7.954 -1.781 1.004 C 9.179 -2.046 0.403 C 10.359 -1.709 1.052 C 10.316 -1.102 2.302 C 9.094 -0.843 2.900 K 3.789 -1.563 3.974 K 6.856 0.071 6.587 H 2.733 -4.514 0.624 H 4.387 -4.947 0.161 H 4.095 -3.499 1.144 H 3.623 -6.418 1.989 H 3.187 -5.020 2.990 H 6.050 -5.425 1.991 H 5.467 -6.227 3.461 H 4.914 -4.089 4.515 H 5.191 -3.227 2.988 H 7.614 -3.641 3.113 H 7.402 -4.635 4.579 H 6.024 -0.814 4.935 H 5.756 -1.419 2.409 H 6.296 1.077 2.107 H 6.900 1.050 3.808 H 7.032 -2.057 0.497 H 9.208 -2.530 -0.569 H 11.315 -1.928 0.587 H 11.234 -0.844 2.815 H 9.060 -0.388 3.897[\XYZ]

[V2000] ChemNLP 3D 43 45 0 0 0 0 0 0 0 0999 V2000 3.7713 -4.5338 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 -5.3858 2.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3203 -5.3619 2.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5354 -4.0757 3.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9953 -3.8032 3.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9257 -2.5770 4.8874 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9717 -2.6653 6.1097 O 0 0 0 0 0 1 0 0 0 0 0 0 6.6536 -1.3642 4.3411 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5930 -0.9221 2.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2044 0.5727 3.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8902 0.6270 3.5259 O 0 0 0 0 0 3 0 0 0 0 0 0 4.4232 0.9804 5.2738 P 0 0 0 0 0 4 0 0 0 0 0 0 3.0434 1.5086 5.0774 O 0 0 0 0 0 1 0 0 0 0 0 0 4.4977 -0.4213 5.9240 O 0 0 0 0 0 3 0 0 0 0 0 0 5.5477 1.8841 5.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9031 -1.1831 2.2602 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9542 -1.7812 1.0036 C 0 0 0 0 0 3 0 0 0 0 0 0 9.1790 -2.0459 0.4027 C 0 0 0 0 0 3 0 0 0 0 0 0 10.3591 -1.7086 1.0520 C 0 0 0 0 0 3 0 0 0 0 0 0 10.3158 -1.1016 2.3020 C 0 0 0 0 0 3 0 0 0 0 0 0 9.0944 -0.8425 2.9004 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7886 -1.5626 3.9740 K 0 0 0 0 0 2 0 0 0 0 0 0 6.8565 0.0706 6.5865 K 0 0 0 0 0 2 0 0 0 0 0 0 2.7332 -4.5135 0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3873 -4.9474 0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0950 -3.4993 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6232 -6.4178 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 -5.0204 2.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -5.4248 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4670 -6.2273 3.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9139 -4.0895 4.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1907 -3.2273 2.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6140 -3.6406 3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4016 -4.6354 4.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0241 -0.8144 4.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7561 -1.4189 2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2963 1.0775 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9001 1.0499 3.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0319 -2.0568 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2083 -2.5297 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3149 -1.9276 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2342 -0.8437 2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0596 -0.3884 3.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 27 1 0 2 28 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 33 1 0 5 34 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 35 1 0 9 10 1 0 9 16 1 0 9 36 1 0 10 11 1 0 10 37 1 0 10 38 1 0 11 12 1 0 11 22 1 0 12 13 1 0 12 14 1 0 12 15 1 0 14 22 1 0 14 23 1 0 15 23 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 39 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 45 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.771252 -4.533761 0.962760 0 M V30 2 C 3.896970 -5.385808 2.227318 0 M V30 3 C 5.320347 -5.361914 2.806148 0 M V30 4 C 5.535443 -4.075717 3.602027 0 M V30 5 C 6.995288 -3.803203 3.998829 0 M V30 6 C 6.925745 -2.576951 4.887433 0 VAL=3 M V30 7 O 6.971653 -2.665281 6.109691 0 VAL=1 M V30 8 N 6.653578 -1.364189 4.341128 0 M V30 9 C 6.593034 -0.922123 2.948737 0 M V30 10 C 6.204441 0.572706 3.081050 0 M V30 11 O 4.890223 0.627021 3.525916 0 VAL=3 M V30 12 P 4.423190 0.980364 5.273770 0 VAL=4 M V30 13 O 3.043425 1.508586 5.077430 0 VAL=1 M V30 14 O 4.497699 -0.421298 5.924014 0 VAL=3 M V30 15 O 5.547657 1.884104 5.746971 0 M V30 16 C 7.903071 -1.183074 2.260236 0 VAL=3 M V30 17 C 7.954167 -1.781193 1.003567 0 VAL=3 M V30 18 C 9.179037 -2.045942 0.402741 0 VAL=3 M V30 19 C 10.359120 -1.708627 1.051995 0 VAL=3 M V30 20 C 10.315785 -1.101637 2.301969 0 VAL=3 M V30 21 C 9.094412 -0.842542 2.900372 0 VAL=3 M V30 22 K 3.788646 -1.562646 3.973965 0 VAL=2 M V30 23 K 6.856484 0.070571 6.586534 0 VAL=2 M V30 24 H 2.733242 -4.513531 0.624338 0 M V30 25 H 4.387281 -4.947446 0.161327 0 M V30 26 H 4.094982 -3.499302 1.144413 0 M V30 27 H 3.623210 -6.417807 1.988971 0 M V30 28 H 3.187109 -5.020441 2.989770 0 M V30 29 H 6.049997 -5.424812 1.990583 0 M V30 30 H 5.466977 -6.227310 3.461167 0 M V30 31 H 4.913869 -4.089472 4.515394 0 M V30 32 H 5.190742 -3.227309 2.987925 0 M V30 33 H 7.614036 -3.640628 3.112746 0 M V30 34 H 7.401572 -4.635379 4.579394 0 M V30 35 H 6.024103 -0.814350 4.934654 0 M V30 36 H 5.756098 -1.418943 2.408896 0 M V30 37 H 6.296319 1.077490 2.106570 0 M V30 38 H 6.900131 1.049885 3.807967 0 M V30 39 H 7.031930 -2.056792 0.497383 0 M V30 40 H 9.208292 -2.529739 -0.569142 0 M V30 41 H 11.314937 -1.927607 0.586807 0 M V30 42 H 11.234201 -0.843730 2.815307 0 M V30 43 H 9.059624 -0.388419 3.896739 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 24 M V30 3 1 1 25 M V30 4 1 1 26 M V30 5 1 2 3 M V30 6 1 2 27 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 29 M V30 10 1 3 30 M V30 11 1 4 5 M V30 12 1 4 31 M V30 13 1 4 32 M V30 14 1 5 6 M V30 15 1 5 33 M V30 16 1 5 34 M V30 17 1 6 7 M V30 18 1 6 8 M V30 19 1 8 9 M V30 20 1 8 35 M V30 21 1 9 10 M V30 22 1 9 16 M V30 23 1 9 36 M V30 24 1 10 11 M V30 25 1 10 37 M V30 26 1 10 38 M V30 27 1 11 12 M V30 28 1 11 22 M V30 29 1 12 13 M V30 30 1 12 14 M V30 31 1 12 15 M V30 32 1 14 22 M V30 33 1 14 23 M V30 34 1 15 23 M V30 35 1 16 17 M V30 36 1 16 21 M V30 37 1 17 18 M V30 38 1 17 39 M V30 39 1 18 19 M V30 40 1 18 40 M V30 41 1 19 20 M V30 42 1 19 41 M V30 43 1 20 21 M V30 44 1 20 42 M V30 45 1 21 43 M V30 END BOND M V30 END CTAB M END [\V3000]

7097677d670605beb3d56525d44e0ff3bcdc44c950660afedb2e7faf70aa2f1b

[H]C1C([H])C([H])C(C([H])(N([H])C(O[K])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OP2(O)O[K]O2)C([H])C1[H]

[XYZ] 43 K2 P1 H20 C14 N1 O5 C 2.821 -4.463 3.650 C 3.951 -5.252 3.001 C 5.044 -4.358 2.399 C 6.291 -4.203 3.271 C 6.024 -3.545 4.639 C 7.325 -3.027 5.223 O 8.182 -3.821 5.613 N 7.531 -1.697 5.290 C 6.967 -0.753 4.320 C 6.934 0.720 4.803 O 6.070 1.391 3.974 P 4.276 1.280 4.305 O 3.735 1.106 2.886 O 4.186 -0.031 5.119 O 3.957 2.548 5.037 C 7.702 -0.893 3.016 C 7.013 -0.941 1.806 C 7.701 -1.088 0.603 C 9.084 -1.178 0.597 C 9.792 -1.093 1.801 C 9.104 -0.942 2.996 K 3.824 -1.230 3.139 K 9.209 -4.221 3.507 H 2.039 -5.139 4.014 H 2.370 -3.777 2.920 H 3.185 -3.875 4.499 H 3.529 -5.881 2.206 H 4.390 -5.930 3.741 H 4.622 -3.346 2.220 H 5.351 -4.757 1.434 H 7.008 -3.572 2.713 H 6.770 -5.186 3.426 H 5.629 -4.290 5.337 H 5.286 -2.749 4.528 H 8.404 -1.431 5.736 H 5.911 -1.013 4.177 H 7.955 1.138 4.757 H 6.591 0.729 5.850 H 5.919 -0.849 1.800 H 7.147 -1.120 -0.331 H 9.619 -1.279 -0.341 H 10.883 -1.090 1.800 H 9.667 -0.824 3.928[\XYZ]

[V2000] ChemNLP 3D 43 44 0 0 0 0 0 0 0 0999 V2000 2.8211 -4.4630 3.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9511 -5.2523 3.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0443 -4.3579 2.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2911 -4.2026 3.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0240 -3.5452 4.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3254 -3.0267 5.2234 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1817 -3.8213 5.6126 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5305 -1.6967 5.2902 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9671 -0.7534 4.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9341 0.7200 4.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0695 1.3914 3.9744 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2755 1.2796 4.3047 P 0 0 0 0 0 4 0 0 0 0 0 0 3.7347 1.1057 2.8856 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 -0.0311 5.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9568 2.5481 5.0370 O 0 0 0 0 0 1 0 0 0 0 0 0 7.7015 -0.8933 3.0159 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0131 -0.9407 1.8063 C 0 0 0 0 0 3 0 0 0 0 0 0 7.7009 -1.0877 0.6033 C 0 0 0 0 0 3 0 0 0 0 0 0 9.0835 -1.1782 0.5970 C 0 0 0 0 0 3 0 0 0 0 0 0 9.7920 -1.0932 1.8006 C 0 0 0 0 0 3 0 0 0 0 0 0 9.1041 -0.9423 2.9959 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8236 -1.2303 3.1390 K 0 0 0 0 0 2 0 0 0 0 0 0 9.2090 -4.2215 3.5068 K 0 0 0 0 0 1 0 0 0 0 0 0 2.0394 -5.1394 4.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 -3.7769 2.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 -3.8753 4.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 -5.8814 2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3901 -5.9305 3.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 -3.3464 2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3515 -4.7567 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0085 -3.5716 2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7704 -5.1863 3.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6294 -4.2903 5.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2861 -2.7492 4.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4035 -1.4314 5.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9110 -1.0125 4.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9552 1.1377 4.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5914 0.7293 5.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9188 -0.8494 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1473 -1.1196 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6188 -1.2790 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8830 -1.0903 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6667 -0.8243 3.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 27 1 0 2 28 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 33 1 0 5 34 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 35 1 0 9 10 1 0 9 16 1 0 9 36 1 0 10 11 1 0 10 37 1 0 10 38 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 13 22 1 0 14 22 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 39 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 44 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.821094 -4.463039 3.650087 0 M V30 2 C 3.951131 -5.252313 3.000512 0 M V30 3 C 5.044314 -4.357877 2.398826 0 M V30 4 C 6.291147 -4.202577 3.271245 0 M V30 5 C 6.023974 -3.545164 4.639147 0 M V30 6 C 7.325448 -3.026671 5.223382 0 VAL=3 M V30 7 O 8.181740 -3.821338 5.612569 0 M V30 8 N 7.530503 -1.696727 5.290167 0 M V30 9 C 6.967095 -0.753438 4.320348 0 M V30 10 C 6.934057 0.719953 4.802686 0 M V30 11 O 6.069516 1.391450 3.974376 0 M V30 12 P 4.275532 1.279613 4.304709 0 VAL=4 M V30 13 O 3.734670 1.105659 2.885573 0 M V30 14 O 4.185848 -0.031085 5.118996 0 M V30 15 O 3.956831 2.548087 5.037020 0 VAL=1 M V30 16 C 7.701523 -0.893262 3.015913 0 VAL=3 M V30 17 C 7.013127 -0.940712 1.806350 0 VAL=3 M V30 18 C 7.700878 -1.087687 0.603312 0 VAL=3 M V30 19 C 9.083546 -1.178188 0.597046 0 VAL=3 M V30 20 C 9.791979 -1.093185 1.800650 0 VAL=3 M V30 21 C 9.104069 -0.942301 2.995883 0 VAL=3 M V30 22 K 3.823613 -1.230258 3.139041 0 VAL=2 M V30 23 K 9.209032 -4.221497 3.506764 0 VAL=1 M V30 24 H 2.039443 -5.139415 4.014457 0 M V30 25 H 2.369887 -3.776860 2.919591 0 M V30 26 H 3.185411 -3.875301 4.498508 0 M V30 27 H 3.528802 -5.881446 2.206018 0 M V30 28 H 4.390141 -5.930497 3.741438 0 M V30 29 H 4.622239 -3.346352 2.219836 0 M V30 30 H 5.351479 -4.756725 1.434323 0 M V30 31 H 7.008470 -3.571575 2.712706 0 M V30 32 H 6.770446 -5.186277 3.426413 0 M V30 33 H 5.629404 -4.290269 5.336556 0 M V30 34 H 5.286090 -2.749218 4.527872 0 M V30 35 H 8.403523 -1.431402 5.736408 0 M V30 36 H 5.910995 -1.012550 4.176620 0 M V30 37 H 7.955236 1.137693 4.756919 0 M V30 38 H 6.591399 0.729315 5.849720 0 M V30 39 H 5.918784 -0.849366 1.800298 0 M V30 40 H 7.147320 -1.119563 -0.331346 0 M V30 41 H 9.618779 -1.279008 -0.340869 0 M V30 42 H 10.883027 -1.090301 1.799617 0 M V30 43 H 9.666733 -0.824303 3.928138 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 24 M V30 3 1 1 25 M V30 4 1 1 26 M V30 5 1 2 3 M V30 6 1 2 27 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 29 M V30 10 1 3 30 M V30 11 1 4 5 M V30 12 1 4 31 M V30 13 1 4 32 M V30 14 1 5 6 M V30 15 1 5 33 M V30 16 1 5 34 M V30 17 1 6 7 M V30 18 1 6 8 M V30 19 1 7 23 M V30 20 1 8 9 M V30 21 1 8 35 M V30 22 1 9 10 M V30 23 1 9 16 M V30 24 1 9 36 M V30 25 1 10 11 M V30 26 1 10 37 M V30 27 1 10 38 M V30 28 1 11 12 M V30 29 1 12 13 M V30 30 1 12 14 M V30 31 1 12 15 M V30 32 1 13 22 M V30 33 1 14 22 M V30 34 1 16 17 M V30 35 1 16 21 M V30 36 1 17 18 M V30 37 1 17 39 M V30 38 1 18 19 M V30 39 1 18 40 M V30 40 1 19 20 M V30 41 1 19 41 M V30 42 1 20 21 M V30 43 1 20 42 M V30 44 1 21 43 M V30 END BOND M V30 END CTAB M END [\V3000]

27788dad695d47cec9cebef74559c4ccd4d9447f4a508afc4b91efd2a10343a3

OP(O)O.[H]C1C([H])C([H])C(C([H])(N([H])C(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])O)C([H])C1[H].[K].[K]

[XYZ] 43 K2 P1 H20 C14 N1 O5 C 6.481 -7.043 4.093 C 6.811 -5.951 3.076 C 8.166 -5.263 3.325 C 8.183 -4.201 4.438 C 7.450 -2.903 4.085 C 5.970 -2.948 4.508 O 5.511 -3.971 5.023 N 5.193 -1.893 4.253 C 5.569 -0.527 3.864 C 6.351 0.155 5.045 O 6.507 1.477 4.839 P 4.939 2.546 4.991 O 4.083 2.033 3.840 O 4.446 2.162 6.370 O 5.546 3.912 4.807 C 6.216 -0.495 2.505 C 5.791 -1.379 1.508 C 6.370 -1.371 0.240 C 7.370 -0.457 -0.066 C 7.760 0.462 0.904 C 7.191 0.447 2.166 K 8.497 -6.496 6.024 K 6.322 -3.989 1.158 H 5.606 -7.609 3.769 H 6.254 -6.590 5.071 H 7.335 -7.731 4.197 H 6.015 -5.195 3.094 H 6.833 -6.396 2.064 H 8.485 -4.780 2.383 H 8.911 -6.043 3.570 H 9.239 -3.978 4.663 H 7.722 -4.612 5.354 H 7.524 -2.708 3.000 H 7.937 -2.073 4.603 H 4.269 -1.978 4.659 H 4.633 0.054 3.778 H 7.334 -0.354 5.144 H 5.765 -0.084 5.958 H 4.972 -2.086 1.716 H 6.010 -2.084 -0.519 H 7.814 -0.439 -1.058 H 8.516 1.204 0.668 H 7.497 1.184 2.897[\XYZ]

[V2000] ChemNLP 3D 43 40 0 0 0 0 0 0 0 0999 V2000 6.4813 -7.0431 4.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8111 -5.9513 3.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1658 -5.2633 3.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1830 -4.2010 4.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4496 -2.9028 4.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9705 -2.9480 4.5075 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5108 -3.9709 5.0234 O 0 0 0 0 0 1 0 0 0 0 0 0 5.1926 -1.8926 4.2526 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5689 -0.5274 3.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3506 0.1553 5.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5068 1.4774 4.8392 O 0 0 0 0 0 1 0 0 0 0 0 0 4.9385 2.5463 4.9915 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0829 2.0327 3.8397 O 0 0 0 0 0 1 0 0 0 0 0 0 4.4460 2.1617 6.3703 O 0 0 0 0 0 1 0 0 0 0 0 0 5.5456 3.9117 4.8070 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2164 -0.4951 2.5053 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7906 -1.3787 1.5081 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3696 -1.3714 0.2396 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3697 -0.4567 -0.0663 C 0 0 0 0 0 3 0 0 0 0 0 0 7.7604 0.4621 0.9042 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1913 0.4466 2.1659 C 0 0 0 0 0 3 0 0 0 0 0 0 8.4967 -6.4957 6.0235 K 0 0 0 0 0 15 0 0 0 0 0 0 6.3220 -3.9885 1.1584 K 0 0 0 0 0 15 0 0 0 0 0 0 5.6061 -7.6093 3.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 -6.5898 5.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3350 -7.7314 4.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0147 -5.1946 3.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8331 -6.3959 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4854 -4.7805 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9110 -6.0427 3.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2394 -3.9775 4.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7224 -4.6118 5.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5245 -2.7084 2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9372 -2.0733 4.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2692 -1.9775 4.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6326 0.0544 3.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3341 -0.3542 5.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7649 -0.0836 5.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9724 -2.0861 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0103 -2.0839 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8137 -0.4390 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5155 1.2036 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4970 1.1843 2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 27 1 0 2 28 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 33 1 0 5 34 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 35 1 0 9 10 1 0 9 16 1 0 9 36 1 0 10 11 1 0 10 37 1 0 10 38 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 39 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 40 0 0 0 M V30 BEGIN ATOM M V30 1 C 6.481318 -7.043056 4.092568 0 M V30 2 C 6.811139 -5.951305 3.075792 0 M V30 3 C 8.165766 -5.263253 3.324574 0 M V30 4 C 8.182979 -4.200984 4.437992 0 M V30 5 C 7.449614 -2.902815 4.084656 0 M V30 6 C 5.970453 -2.947999 4.507536 0 VAL=3 M V30 7 O 5.510766 -3.970912 5.023427 0 VAL=1 M V30 8 N 5.192618 -1.892611 4.252594 0 M V30 9 C 5.568878 -0.527350 3.864262 0 M V30 10 C 6.350610 0.155257 5.044892 0 M V30 11 O 6.506818 1.477431 4.839195 0 VAL=1 M V30 12 P 4.938502 2.546291 4.991475 0 M V30 13 O 4.082908 2.032686 3.839671 0 VAL=1 M V30 14 O 4.446007 2.161728 6.370322 0 VAL=1 M V30 15 O 5.545619 3.911735 4.807017 0 VAL=1 M V30 16 C 6.216385 -0.495134 2.505257 0 VAL=3 M V30 17 C 5.790644 -1.378666 1.508061 0 VAL=3 M V30 18 C 6.369634 -1.371376 0.239636 0 VAL=3 M V30 19 C 7.369653 -0.456714 -0.066315 0 VAL=3 M V30 20 C 7.760359 0.462068 0.904200 0 VAL=3 M V30 21 C 7.191275 0.446609 2.165897 0 VAL=3 M V30 22 K 8.496697 -6.495665 6.023530 0 VAL=-1 M V30 23 K 6.322025 -3.988519 1.158364 0 VAL=-1 M V30 24 H 5.606114 -7.609269 3.769056 0 M V30 25 H 6.254176 -6.589841 5.071088 0 M V30 26 H 7.334950 -7.731421 4.196852 0 M V30 27 H 6.014703 -5.194572 3.093993 0 M V30 28 H 6.833122 -6.395938 2.063593 0 M V30 29 H 8.485385 -4.780498 2.382672 0 M V30 30 H 8.911034 -6.042734 3.569895 0 M V30 31 H 9.239402 -3.977545 4.662602 0 M V30 32 H 7.722375 -4.611827 5.354211 0 M V30 33 H 7.524492 -2.708383 2.999796 0 M V30 34 H 7.937226 -2.073279 4.602577 0 M V30 35 H 4.269249 -1.977524 4.658955 0 M V30 36 H 4.632566 0.054387 3.778450 0 M V30 37 H 7.334064 -0.354247 5.143611 0 M V30 38 H 5.764924 -0.083648 5.957800 0 M V30 39 H 4.972350 -2.086068 1.716125 0 M V30 40 H 6.010337 -2.083947 -0.518709 0 M V30 41 H 7.813683 -0.438951 -1.057654 0 M V30 42 H 8.515509 1.203566 0.667670 0 M V30 43 H 7.496988 1.184336 2.896748 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 24 M V30 3 1 1 25 M V30 4 1 1 26 M V30 5 1 2 3 M V30 6 1 2 27 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 29 M V30 10 1 3 30 M V30 11 1 4 5 M V30 12 1 4 31 M V30 13 1 4 32 M V30 14 1 5 6 M V30 15 1 5 33 M V30 16 1 5 34 M V30 17 1 6 7 M V30 18 1 6 8 M V30 19 1 8 9 M V30 20 1 8 35 M V30 21 1 9 10 M V30 22 1 9 16 M V30 23 1 9 36 M V30 24 1 10 11 M V30 25 1 10 37 M V30 26 1 10 38 M V30 27 1 12 13 M V30 28 1 12 14 M V30 29 1 12 15 M V30 30 1 16 17 M V30 31 1 16 21 M V30 32 1 17 18 M V30 33 1 17 39 M V30 34 1 18 19 M V30 35 1 18 40 M V30 36 1 19 20 M V30 37 1 19 41 M V30 38 1 20 21 M V30 39 1 20 42 M V30 40 1 21 43 M V30 END BOND M V30 END CTAB M END [\V3000]

37175f2e405ec6ef8fc1721cdc848c0e1daba5d8abea6490cfccfba9ad17937d

[H]C1C([H])C([H])C(C([H])(N([H])C(O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OP(O)(O[Li])O[Li])C([H])C1[H]

[XYZ] 43 Li2 P1 H20 C14 N1 O5 C 3.347 -0.040 -1.128 C 4.863 -0.067 -0.994 C 5.535 1.157 -1.605 C 7.047 0.945 -1.749 C 7.478 0.442 -3.136 C 6.867 -0.867 -3.577 O 5.683 -0.997 -3.855 N 7.728 -1.914 -3.740 C 8.415 -2.378 -2.517 C 7.970 -3.852 -2.357 O 6.577 -3.873 -2.433 P 5.561 -3.970 -0.938 O 5.538 -5.392 -0.512 O 6.298 -3.000 0.008 O 4.304 -3.369 -1.549 C 9.900 -2.183 -2.547 C 10.571 -1.876 -1.366 C 11.952 -1.724 -1.360 C 12.673 -1.887 -2.535 C 12.008 -2.196 -3.716 C 10.629 -2.345 -3.724 Li 6.605 -1.409 -0.380 Li 5.110 -2.521 -2.870 H 2.913 -0.898 -0.610 H 3.073 -0.094 -2.184 H 2.927 0.877 -0.706 H 5.231 -0.978 -1.507 H 5.166 -0.154 0.070 H 5.351 2.029 -0.967 H 5.098 1.369 -2.588 H 7.377 0.217 -0.973 H 7.580 1.880 -1.561 H 8.567 0.352 -3.162 H 7.176 1.181 -3.882 H 7.219 -2.689 -4.166 H 7.988 -1.830 -1.649 H 8.330 -4.236 -1.391 H 8.404 -4.448 -3.174 H 10.009 -1.743 -0.441 H 12.462 -1.474 -0.433 H 13.749 -1.762 -2.531 H 12.568 -2.318 -4.635 H 10.113 -2.567 -4.649[\XYZ]

[V2000] ChemNLP 3D 43 43 0 0 0 0 0 0 0 0999 V2000 3.3474 -0.0402 -1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -0.0675 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5354 1.1572 -1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0474 0.9446 -1.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4777 0.4425 -3.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8675 -0.8668 -3.5770 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6833 -0.9969 -3.8554 O 0 0 0 0 0 1 0 0 0 0 0 0 7.7280 -1.9135 -3.7396 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4148 -2.3783 -2.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9700 -3.8519 -2.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5773 -3.8733 -2.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 -3.9700 -0.9378 P 0 0 0 0 0 4 0 0 0 0 0 0 5.5380 -5.3920 -0.5119 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2984 -3.0002 0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3036 -3.3685 -1.5489 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9003 -2.1829 -2.5472 C 0 0 0 0 0 3 0 0 0 0 0 0 10.5711 -1.8758 -1.3658 C 0 0 0 0 0 3 0 0 0 0 0 0 11.9518 -1.7244 -1.3597 C 0 0 0 0 0 3 0 0 0 0 0 0 12.6727 -1.8874 -2.5354 C 0 0 0 0 0 3 0 0 0 0 0 0 12.0076 -2.1961 -3.7159 C 0 0 0 0 0 3 0 0 0 0 0 0 10.6289 -2.3445 -3.7236 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6052 -1.4088 -0.3797 Li 0 0 0 0 0 1 0 0 0 0 0 0 5.1097 -2.5207 -2.8695 Li 0 0 0 0 0 1 0 0 0 0 0 0 2.9131 -0.8983 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0734 -0.0939 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9269 0.8766 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2314 -0.9782 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1662 -0.1545 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 2.0290 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.3689 -2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3771 0.2169 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5800 1.8798 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5668 0.3518 -3.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1758 1.1814 -3.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2189 -2.6886 -4.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9879 -1.8296 -1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3299 -4.2356 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4043 -4.4477 -3.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0087 -1.7431 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4623 -1.4737 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7491 -1.7620 -2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5678 -2.3184 -4.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1129 -2.5668 -4.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 27 1 0 2 28 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 33 1 0 5 34 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 35 1 0 9 10 1 0 9 16 1 0 9 36 1 0 10 11 1 0 10 37 1 0 10 38 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 14 22 1 0 15 23 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 39 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 43 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.347388 -0.040232 -1.128075 0 M V30 2 C 4.862759 -0.067462 -0.994056 0 M V30 3 C 5.535390 1.157183 -1.605072 0 M V30 4 C 7.047397 0.944592 -1.749356 0 M V30 5 C 7.477712 0.442499 -3.136200 0 M V30 6 C 6.867495 -0.866844 -3.576986 0 VAL=3 M V30 7 O 5.683274 -0.996906 -3.855382 0 VAL=1 M V30 8 N 7.727982 -1.913540 -3.739586 0 M V30 9 C 8.414824 -2.378277 -2.517207 0 M V30 10 C 7.970025 -3.851928 -2.357328 0 M V30 11 O 6.577315 -3.873267 -2.432744 0 M V30 12 P 5.561249 -3.969997 -0.937837 0 VAL=4 M V30 13 O 5.538019 -5.392009 -0.511918 0 VAL=1 M V30 14 O 6.298424 -3.000247 0.007895 0 M V30 15 O 4.303607 -3.368519 -1.548881 0 M V30 16 C 9.900287 -2.182946 -2.547224 0 VAL=3 M V30 17 C 10.571105 -1.875798 -1.365795 0 VAL=3 M V30 18 C 11.951831 -1.724445 -1.359664 0 VAL=3 M V30 19 C 12.672659 -1.887356 -2.535402 0 VAL=3 M V30 20 C 12.007601 -2.196079 -3.715911 0 VAL=3 M V30 21 C 10.628886 -2.344503 -3.723633 0 VAL=3 M V30 22 Li 6.605188 -1.408838 -0.379714 0 VAL=1 M V30 23 Li 5.109748 -2.520658 -2.869531 0 VAL=1 M V30 24 H 2.913083 -0.898281 -0.609992 0 M V30 25 H 3.073445 -0.093896 -2.184115 0 M V30 26 H 2.926919 0.876604 -0.706097 0 M V30 27 H 5.231429 -0.978217 -1.506607 0 M V30 28 H 5.166211 -0.154450 0.070020 0 M V30 29 H 5.351035 2.029008 -0.966605 0 M V30 30 H 5.098142 1.368875 -2.588066 0 M V30 31 H 7.377062 0.216916 -0.973088 0 M V30 32 H 7.580003 1.879840 -1.561151 0 M V30 33 H 8.566767 0.351831 -3.161794 0 M V30 34 H 7.175798 1.181389 -3.882175 0 M V30 35 H 7.218890 -2.688609 -4.166210 0 M V30 36 H 7.987913 -1.829619 -1.648938 0 M V30 37 H 8.329920 -4.235647 -1.391370 0 M V30 38 H 8.404310 -4.447749 -3.174346 0 M V30 39 H 10.008693 -1.743097 -0.440995 0 M V30 40 H 12.462313 -1.473678 -0.432633 0 M V30 41 H 13.749110 -1.761965 -2.531017 0 M V30 42 H 12.567782 -2.318377 -4.634908 0 M V30 43 H 10.112911 -2.566802 -4.648606 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 24 M V30 3 1 1 25 M V30 4 1 1 26 M V30 5 1 2 3 M V30 6 1 2 27 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 29 M V30 10 1 3 30 M V30 11 1 4 5 M V30 12 1 4 31 M V30 13 1 4 32 M V30 14 1 5 6 M V30 15 1 5 33 M V30 16 1 5 34 M V30 17 1 6 7 M V30 18 1 6 8 M V30 19 1 8 9 M V30 20 1 8 35 M V30 21 1 9 10 M V30 22 1 9 16 M V30 23 1 9 36 M V30 24 1 10 11 M V30 25 1 10 37 M V30 26 1 10 38 M V30 27 1 11 12 M V30 28 1 12 13 M V30 29 1 12 14 M V30 30 1 12 15 M V30 31 1 14 22 M V30 32 1 15 23 M V30 33 1 16 17 M V30 34 1 16 21 M V30 35 1 17 18 M V30 36 1 17 39 M V30 37 1 18 19 M V30 38 1 18 40 M V30 39 1 19 20 M V30 40 1 19 41 M V30 41 1 20 21 M V30 42 1 20 42 M V30 43 1 21 43 M V30 END BOND M V30 END CTAB M END [\V3000]

cfa5142ef73dc8db645ec27acf915f2c4180993383ca0949a6099c6c3d42dc39

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

[XYZ] 43 Li2 P1 H20 C14 N1 O5 C 4.562 -0.548 -3.458 C 5.939 -0.442 -4.118 C 6.541 0.969 -4.151 C 6.998 1.543 -2.804 C 8.004 0.661 -2.042 C 7.311 -0.334 -1.142 O 6.176 -0.056 -0.669 N 7.831 -1.492 -0.814 C 9.128 -2.118 -1.049 C 8.989 -3.527 -0.398 O 7.947 -4.227 -0.976 P 6.292 -4.468 -0.491 O 5.883 -3.140 0.229 O 5.601 -4.441 -1.862 O 6.262 -5.714 0.320 C 9.504 -2.173 -2.513 C 8.641 -2.696 -3.471 C 9.001 -2.707 -4.810 C 10.228 -2.197 -5.210 C 11.115 -1.709 -4.260 C 10.755 -1.701 -2.919 Li 5.443 -2.667 -1.512 Li 4.507 -0.132 -0.462 H 4.157 -1.555 -3.625 H 3.874 0.179 -3.890 H 4.619 -0.379 -2.365 H 5.829 -0.774 -5.156 H 6.639 -1.137 -3.628 H 5.796 1.654 -4.572 H 7.393 0.954 -4.835 H 6.120 1.739 -2.159 H 7.463 2.512 -3.003 H 8.616 1.298 -1.398 H 8.672 0.143 -2.732 H 7.202 -2.066 -0.236 H 9.892 -1.550 -0.496 H 8.842 -3.377 0.681 H 9.934 -4.071 -0.543 H 7.692 -3.120 -3.163 H 8.322 -3.122 -5.551 H 10.502 -2.185 -6.260 H 12.087 -1.339 -4.558 H 11.456 -1.319 -2.176[\XYZ]

[V2000] ChemNLP 3D 43 42 0 0 0 0 0 0 0 0999 V2000 4.5621 -0.5483 -3.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9395 -0.4419 -4.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5410 0.9693 -4.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9975 1.5432 -2.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0045 0.6614 -2.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3114 -0.3345 -1.1420 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1757 -0.0556 -0.6687 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8312 -1.4917 -0.8137 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1284 -2.1182 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9894 -3.5274 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9472 -4.2274 -0.9765 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2923 -4.4680 -0.4915 P 0 0 0 0 0 4 0 0 0 0 0 0 5.8826 -3.1403 0.2295 O 0 0 0 0 0 1 0 0 0 0 0 0 5.6013 -4.4411 -1.8616 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2620 -5.7136 0.3199 O 0 0 0 0 0 1 0 0 0 0 0 0 9.5045 -2.1728 -2.5131 C 0 0 0 0 0 3 0 0 0 0 0 0 8.6405 -2.6960 -3.4715 C 0 0 0 0 0 3 0 0 0 0 0 0 9.0009 -2.7069 -4.8104 C 0 0 0 0 0 3 0 0 0 0 0 0 10.2284 -2.1965 -5.2100 C 0 0 0 0 0 3 0 0 0 0 0 0 11.1147 -1.7088 -4.2598 C 0 0 0 0 0 3 0 0 0 0 0 0 10.7553 -1.7011 -2.9190 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4430 -2.6675 -1.5120 Li 0 0 0 0 0 15 0 0 0 0 0 0 4.5068 -0.1318 -0.4615 Li 0 0 0 0 0 1 0 0 0 0 0 0 4.1571 -1.5548 -3.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8736 0.1793 -3.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6194 -0.3794 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8287 -0.7736 -5.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6390 -1.1371 -3.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7956 1.6541 -4.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3933 0.9543 -4.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1201 1.7388 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4634 2.5118 -3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6160 1.2977 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6722 0.1427 -2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2018 -2.0659 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8925 -1.5503 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8419 -3.3767 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9336 -4.0711 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6921 -3.1200 -3.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3225 -3.1216 -5.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5023 -2.1847 -6.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0874 -1.3389 -4.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4560 -1.3192 -2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 27 1 0 2 28 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 33 1 0 5 34 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 35 1 0 9 10 1 0 9 16 1 0 9 36 1 0 10 11 1 0 10 37 1 0 10 38 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 39 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 42 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.562095 -0.548317 -3.457504 0 M V30 2 C 5.939457 -0.441890 -4.117687 0 M V30 3 C 6.541037 0.969299 -4.150978 0 M V30 4 C 6.997504 1.543229 -2.803885 0 M V30 5 C 8.004480 0.661374 -2.041674 0 M V30 6 C 7.311428 -0.334455 -1.141954 0 VAL=3 M V30 7 O 6.175737 -0.055631 -0.668744 0 M V30 8 N 7.831217 -1.491707 -0.813698 0 M V30 9 C 9.128361 -2.118241 -1.048514 0 M V30 10 C 8.989371 -3.527382 -0.397544 0 M V30 11 O 7.947221 -4.227367 -0.976470 0 M V30 12 P 6.292253 -4.467958 -0.491456 0 VAL=4 M V30 13 O 5.882641 -3.140323 0.229472 0 VAL=1 M V30 14 O 5.601333 -4.441143 -1.861614 0 VAL=1 M V30 15 O 6.262019 -5.713550 0.319921 0 VAL=1 M V30 16 C 9.504487 -2.172830 -2.513087 0 VAL=3 M V30 17 C 8.640511 -2.696009 -3.471477 0 VAL=3 M V30 18 C 9.000939 -2.706941 -4.810432 0 VAL=3 M V30 19 C 10.228387 -2.196532 -5.210027 0 VAL=3 M V30 20 C 11.114709 -1.708787 -4.259776 0 VAL=3 M V30 21 C 10.755254 -1.701116 -2.918952 0 VAL=3 M V30 22 Li 5.442964 -2.667458 -1.511984 0 VAL=-1 M V30 23 Li 4.506759 -0.131841 -0.461546 0 VAL=1 M V30 24 H 4.157110 -1.554828 -3.624687 0 M V30 25 H 3.873612 0.179306 -3.890209 0 M V30 26 H 4.619445 -0.379406 -2.364910 0 M V30 27 H 5.828650 -0.773617 -5.156325 0 M V30 28 H 6.638956 -1.137115 -3.628463 0 M V30 29 H 5.795626 1.654092 -4.571831 0 M V30 30 H 7.393332 0.954348 -4.835077 0 M V30 31 H 6.120081 1.738832 -2.159121 0 M V30 32 H 7.463421 2.511808 -3.003168 0 M V30 33 H 8.615988 1.297748 -1.397537 0 M V30 34 H 8.672174 0.142746 -2.732015 0 M V30 35 H 7.201825 -2.065946 -0.236242 0 M V30 36 H 9.892464 -1.550329 -0.496477 0 M V30 37 H 8.841852 -3.376739 0.681304 0 M V30 38 H 9.933632 -4.071122 -0.543175 0 M V30 39 H 7.692143 -3.120023 -3.163498 0 M V30 40 H 8.322473 -3.121633 -5.550615 0 M V30 41 H 10.502325 -2.184688 -6.260213 0 M V30 42 H 12.087352 -1.338856 -4.557928 0 M V30 43 H 11.455987 -1.319206 -2.176087 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 24 M V30 3 1 1 25 M V30 4 1 1 26 M V30 5 1 2 3 M V30 6 1 2 27 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 29 M V30 10 1 3 30 M V30 11 1 4 5 M V30 12 1 4 31 M V30 13 1 4 32 M V30 14 1 5 6 M V30 15 1 5 33 M V30 16 1 5 34 M V30 17 1 6 7 M V30 18 1 6 8 M V30 19 1 7 23 M V30 20 1 8 9 M V30 21 1 8 35 M V30 22 1 9 10 M V30 23 1 9 16 M V30 24 1 9 36 M V30 25 1 10 11 M V30 26 1 10 37 M V30 27 1 10 38 M V30 28 1 11 12 M V30 29 1 12 13 M V30 30 1 12 14 M V30 31 1 12 15 M V30 32 1 16 17 M V30 33 1 16 21 M V30 34 1 17 18 M V30 35 1 17 39 M V30 36 1 18 19 M V30 37 1 18 40 M V30 38 1 19 20 M V30 39 1 19 41 M V30 40 1 20 21 M V30 41 1 20 42 M V30 42 1 21 43 M V30 END BOND M V30 END CTAB M END [\V3000]

ffd207455a5e78197b194b4dd58c22e695a100392d7f75a18b0b2d63dc917baa

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

[XYZ] 43 Li2 P1 H20 C14 N1 O5 C 3.122 -2.156 -4.192 C 4.102 -1.562 -3.181 C 3.608 -0.199 -2.692 C 4.655 0.507 -1.822 C 5.847 1.084 -2.617 C 7.103 0.688 -1.874 O 7.266 1.023 -0.690 N 7.934 -0.123 -2.505 C 8.775 -1.057 -1.753 C 7.791 -2.016 -1.012 O 8.321 -3.204 -0.673 P 7.145 -4.573 -0.738 O 6.832 -4.641 -2.251 O 7.845 -5.697 -0.086 O 5.933 -3.910 -0.057 C 9.699 -1.779 -2.706 C 9.276 -2.319 -3.923 C 10.193 -2.897 -4.794 C 11.537 -2.945 -4.468 C 11.963 -2.458 -3.243 C 11.050 -1.878 -2.370 Li 5.596 -3.346 -1.797 Li 7.067 0.144 0.861 H 3.387 -3.174 -4.470 H 3.108 -1.529 -5.094 H 2.110 -2.157 -3.767 H 5.094 -1.477 -3.643 H 4.210 -2.259 -2.317 H 2.709 -0.361 -2.091 H 3.350 0.421 -3.548 H 5.039 -0.234 -1.082 H 4.162 1.306 -1.255 H 5.738 2.180 -2.686 H 5.874 0.691 -3.633 H 7.734 -0.363 -3.458 H 9.385 -0.507 -1.013 H 6.926 -2.133 -1.698 H 7.409 -1.452 -0.097 H 8.218 -2.307 -4.202 H 9.855 -3.314 -5.735 H 12.259 -3.356 -5.157 H 13.004 -2.508 -2.949 H 11.375 -1.504 -1.394[\XYZ]

[V2000] ChemNLP 3D 43 41 0 0 0 0 0 0 0 0999 V2000 3.1221 -2.1562 -4.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 -1.5624 -3.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 -0.1994 -2.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 0.5067 -1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8470 1.0845 -2.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1026 0.6876 -1.8737 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2663 1.0235 -0.6902 O 0 0 0 0 0 1 0 0 0 0 0 0 7.9336 -0.1229 -2.5046 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7746 -1.0575 -1.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7911 -2.0160 -1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3215 -3.2043 -0.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1450 -4.5725 -0.7379 P 0 0 0 0 0 4 0 0 0 0 0 0 6.8315 -4.6414 -2.2508 O 0 0 0 0 0 1 0 0 0 0 0 0 7.8448 -5.6969 -0.0863 O 0 0 0 0 0 1 0 0 0 0 0 0 5.9332 -3.9097 -0.0566 O 0 0 0 0 0 1 0 0 0 0 0 0 9.6986 -1.7787 -2.7063 C 0 0 0 0 0 3 0 0 0 0 0 0 9.2764 -2.3192 -3.9226 C 0 0 0 0 0 3 0 0 0 0 0 0 10.1932 -2.8968 -4.7938 C 0 0 0 0 0 3 0 0 0 0 0 0 11.5374 -2.9448 -4.4676 C 0 0 0 0 0 3 0 0 0 0 0 0 11.9630 -2.4584 -3.2427 C 0 0 0 0 0 3 0 0 0 0 0 0 11.0497 -1.8783 -2.3696 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5958 -3.3465 -1.7966 Li 0 0 0 0 0 15 0 0 0 0 0 0 7.0673 0.1440 0.8612 Li 0 0 0 0 0 15 0 0 0 0 0 0 3.3869 -3.1738 -4.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1078 -1.5287 -5.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 -2.1575 -3.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0935 -1.4774 -3.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -2.2590 -2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7092 -0.3605 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3503 0.4211 -3.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0394 -0.2337 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1621 1.3058 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7377 2.1802 -2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8741 0.6909 -3.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7343 -0.3632 -3.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3850 -0.5071 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9260 -2.1333 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4086 -1.4522 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2178 -2.3066 -4.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8554 -3.3136 -5.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2587 -3.3555 -5.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0045 -2.5080 -2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3753 -1.5042 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 27 1 0 2 28 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 33 1 0 5 34 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 35 1 0 9 10 1 0 9 16 1 0 9 36 1 0 10 11 1 0 10 37 1 0 10 38 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 39 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 41 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.122109 -2.156215 -4.192071 0 M V30 2 C 4.101989 -1.562393 -3.180781 0 M V30 3 C 3.608250 -0.199363 -2.692154 0 M V30 4 C 4.655130 0.506735 -1.821641 0 M V30 5 C 5.846957 1.084498 -2.617183 0 M V30 6 C 7.102613 0.687567 -1.873709 0 VAL=3 M V30 7 O 7.266318 1.023488 -0.690152 0 VAL=1 M V30 8 N 7.933553 -0.122925 -2.504584 0 M V30 9 C 8.774624 -1.057497 -1.752589 0 M V30 10 C 7.791111 -2.016012 -1.011565 0 M V30 11 O 8.321450 -3.204339 -0.673429 0 M V30 12 P 7.144953 -4.572503 -0.737922 0 VAL=4 M V30 13 O 6.831525 -4.641380 -2.250763 0 VAL=1 M V30 14 O 7.844838 -5.696872 -0.086313 0 VAL=1 M V30 15 O 5.933229 -3.909688 -0.056630 0 VAL=1 M V30 16 C 9.698619 -1.778700 -2.706320 0 VAL=3 M V30 17 C 9.276405 -2.319216 -3.922623 0 VAL=3 M V30 18 C 10.193206 -2.896760 -4.793812 0 VAL=3 M V30 19 C 11.537399 -2.944781 -4.467592 0 VAL=3 M V30 20 C 11.963010 -2.458426 -3.242726 0 VAL=3 M V30 21 C 11.049739 -1.878310 -2.369605 0 VAL=3 M V30 22 Li 5.595830 -3.346451 -1.796634 0 VAL=-1 M V30 23 Li 7.067308 0.143966 0.861189 0 VAL=-1 M V30 24 H 3.386869 -3.173813 -4.469876 0 M V30 25 H 3.107770 -1.528670 -5.093951 0 M V30 26 H 2.109673 -2.157491 -3.766525 0 M V30 27 H 5.093537 -1.477410 -3.643062 0 M V30 28 H 4.209820 -2.258969 -2.317300 0 M V30 29 H 2.709222 -0.360521 -2.090848 0 M V30 30 H 3.350345 0.421060 -3.548156 0 M V30 31 H 5.039362 -0.233677 -1.081859 0 M V30 32 H 4.162091 1.305843 -1.255151 0 M V30 33 H 5.737720 2.180166 -2.685950 0 M V30 34 H 5.874107 0.690945 -3.633366 0 M V30 35 H 7.734294 -0.363239 -3.457553 0 M V30 36 H 9.384981 -0.507101 -1.012819 0 M V30 37 H 6.925980 -2.133324 -1.697645 0 M V30 38 H 7.408591 -1.452201 -0.096768 0 M V30 39 H 8.217822 -2.306576 -4.202030 0 M V30 40 H 9.855410 -3.313642 -5.735050 0 M V30 41 H 12.258746 -3.355540 -5.157105 0 M V30 42 H 13.004479 -2.507958 -2.948840 0 M V30 43 H 11.375335 -1.504224 -1.394239 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 24 M V30 3 1 1 25 M V30 4 1 1 26 M V30 5 1 2 3 M V30 6 1 2 27 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 29 M V30 10 1 3 30 M V30 11 1 4 5 M V30 12 1 4 31 M V30 13 1 4 32 M V30 14 1 5 6 M V30 15 1 5 33 M V30 16 1 5 34 M V30 17 1 6 7 M V30 18 1 6 8 M V30 19 1 8 9 M V30 20 1 8 35 M V30 21 1 9 10 M V30 22 1 9 16 M V30 23 1 9 36 M V30 24 1 10 11 M V30 25 1 10 37 M V30 26 1 10 38 M V30 27 1 11 12 M V30 28 1 12 13 M V30 29 1 12 14 M V30 30 1 12 15 M V30 31 1 16 17 M V30 32 1 16 21 M V30 33 1 17 18 M V30 34 1 17 39 M V30 35 1 18 19 M V30 36 1 18 40 M V30 37 1 19 20 M V30 38 1 19 41 M V30 39 1 20 21 M V30 40 1 20 42 M V30 41 1 21 43 M V30 END BOND M V30 END CTAB M END [\V3000]

216f2bcfdd538acb2e908fbe3db8f9571c205aa44df8ef7f52a78f4e3126bd7c

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

[XYZ] 43 Li2 P1 H20 C14 N1 O5 C 13.303 -3.528 -3.188 C 12.237 -2.869 -2.320 C 11.012 -2.451 -3.138 C 10.089 -1.602 -2.276 C 9.032 -0.838 -3.075 C 8.345 0.033 -2.046 O 9.020 0.978 -1.550 N 7.148 -0.250 -1.554 C 6.312 -1.429 -1.858 C 6.133 -2.279 -0.564 O 7.296 -2.985 -0.308 P 7.558 -4.555 -1.042 O 9.092 -4.631 -0.995 O 6.756 -5.548 -0.274 O 7.156 -4.311 -2.522 C 5.002 -1.022 -2.475 C 4.588 -1.618 -3.657 C 3.381 -1.262 -4.232 C 2.571 -0.319 -3.622 C 2.966 0.265 -2.426 C 4.178 -0.086 -1.844 Li 8.937 -3.974 -2.690 Li 10.548 0.965 -0.924 H 14.185 -3.750 -2.592 H 13.596 -2.871 -4.000 H 12.935 -4.457 -3.611 H 12.670 -1.973 -1.856 H 11.935 -3.548 -1.516 H 10.446 -3.355 -3.437 H 11.317 -1.902 -4.041 H 10.690 -0.830 -1.728 H 9.581 -2.239 -1.542 H 8.357 -1.529 -3.584 H 9.489 -0.175 -3.819 H 6.832 0.357 -0.797 H 6.862 -2.057 -2.565 H 5.275 -2.943 -0.747 H 5.890 -1.609 0.276 H 5.220 -2.360 -4.128 H 3.074 -1.724 -5.155 H 1.631 -0.031 -4.075 H 2.328 0.999 -1.930 H 4.486 0.372 -0.903[\XYZ]

[V2000] ChemNLP 3D 43 42 0 0 0 0 0 0 0 0999 V2000 13.3027 -3.5275 -3.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2371 -2.8686 -2.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0119 -2.4508 -3.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0890 -1.6019 -2.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0319 -0.8379 -3.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3446 0.0334 -2.0456 C 0 0 0 0 0 3 0 0 0 0 0 0 9.0201 0.9780 -1.5505 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1481 -0.2500 -1.5538 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3116 -1.4288 -1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1335 -2.2789 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2958 -2.9852 -0.3083 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5584 -4.5545 -1.0420 P 0 0 0 0 0 4 0 0 0 0 0 0 9.0924 -4.6314 -0.9950 O 0 0 0 0 0 1 0 0 0 0 0 0 6.7561 -5.5478 -0.2740 O 0 0 0 0 0 1 0 0 0 0 0 0 7.1556 -4.3113 -2.5218 O 0 0 0 0 0 1 0 0 0 0 0 0 5.0023 -1.0216 -2.4754 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5878 -1.6183 -3.6570 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3814 -1.2622 -4.2323 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5706 -0.3194 -3.6223 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9657 0.2648 -2.4259 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1778 -0.0865 -1.8440 C 0 0 0 0 0 3 0 0 0 0 0 0 8.9374 -3.9737 -2.6900 Li 0 0 0 0 0 15 0 0 0 0 0 0 10.5484 0.9647 -0.9237 Li 0 0 0 0 0 1 0 0 0 0 0 0 14.1847 -3.7500 -2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5961 -2.8714 -4.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9348 -4.4574 -3.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6701 -1.9735 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9349 -3.5477 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4455 -3.3546 -3.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3169 -1.9023 -4.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6905 -0.8300 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5810 -2.2395 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3572 -1.5295 -3.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4890 -0.1754 -3.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8324 0.3567 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8617 -2.0571 -2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2751 -2.9427 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8901 -1.6093 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 -2.3598 -4.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0741 -1.7235 -5.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 -0.0307 -4.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 0.9992 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4862 0.3723 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 27 1 0 2 28 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 33 1 0 5 34 1 0 6 7 1 0 6 8 1 0 7 23 1 0 8 9 1 0 8 35 1 0 9 10 1 0 9 16 1 0 9 36 1 0 10 11 1 0 10 37 1 0 10 38 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 39 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 42 0 0 0 M V30 BEGIN ATOM M V30 1 C 13.302746 -3.527507 -3.187963 0 M V30 2 C 12.237051 -2.868585 -2.319593 0 M V30 3 C 11.011897 -2.450793 -3.137620 0 M V30 4 C 10.088968 -1.601935 -2.275706 0 M V30 5 C 9.031944 -0.837871 -3.075192 0 M V30 6 C 8.344598 0.033404 -2.045566 0 VAL=3 M V30 7 O 9.020119 0.977955 -1.550484 0 M V30 8 N 7.148132 -0.250037 -1.553845 0 M V30 9 C 6.311593 -1.428826 -1.858189 0 M V30 10 C 6.133498 -2.278913 -0.563785 0 M V30 11 O 7.295805 -2.985153 -0.308286 0 M V30 12 P 7.558435 -4.554534 -1.042035 0 VAL=4 M V30 13 O 9.092383 -4.631409 -0.995004 0 VAL=1 M V30 14 O 6.756090 -5.547839 -0.273982 0 VAL=1 M V30 15 O 7.155565 -4.311294 -2.521838 0 VAL=1 M V30 16 C 5.002273 -1.021561 -2.475355 0 VAL=3 M V30 17 C 4.587760 -1.618272 -3.657007 0 VAL=3 M V30 18 C 3.381352 -1.262223 -4.232251 0 VAL=3 M V30 19 C 2.570618 -0.319402 -3.622317 0 VAL=3 M V30 20 C 2.965747 0.264790 -2.425875 0 VAL=3 M V30 21 C 4.177772 -0.086497 -1.844008 0 VAL=3 M V30 22 Li 8.937420 -3.973746 -2.689972 0 VAL=-1 M V30 23 Li 10.548400 0.964671 -0.923733 0 VAL=1 M V30 24 H 14.184684 -3.750001 -2.592122 0 M V30 25 H 13.596109 -2.871390 -4.000435 0 M V30 26 H 12.934799 -4.457360 -3.611368 0 M V30 27 H 12.670067 -1.973459 -1.855798 0 M V30 28 H 11.934865 -3.547748 -1.515911 0 M V30 29 H 10.445517 -3.354560 -3.437206 0 M V30 30 H 11.316867 -1.902342 -4.040547 0 M V30 31 H 10.690455 -0.829985 -1.728159 0 M V30 32 H 9.581047 -2.239492 -1.541875 0 M V30 33 H 8.357217 -1.529460 -3.584118 0 M V30 34 H 9.488979 -0.175380 -3.818943 0 M V30 35 H 6.832448 0.356674 -0.797000 0 M V30 36 H 6.861718 -2.057055 -2.565034 0 M V30 37 H 5.275086 -2.942663 -0.746705 0 M V30 38 H 5.890097 -1.609314 0.275761 0 M V30 39 H 5.219796 -2.359804 -4.127947 0 M V30 40 H 3.074054 -1.723514 -5.155118 0 M V30 41 H 1.630573 -0.030690 -4.074549 0 M V30 42 H 2.328240 0.999170 -1.930069 0 M V30 43 H 4.486172 0.372335 -0.902914 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 24 M V30 3 1 1 25 M V30 4 1 1 26 M V30 5 1 2 3 M V30 6 1 2 27 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 29 M V30 10 1 3 30 M V30 11 1 4 5 M V30 12 1 4 31 M V30 13 1 4 32 M V30 14 1 5 6 M V30 15 1 5 33 M V30 16 1 5 34 M V30 17 1 6 7 M V30 18 1 6 8 M V30 19 1 7 23 M V30 20 1 8 9 M V30 21 1 8 35 M V30 22 1 9 10 M V30 23 1 9 16 M V30 24 1 9 36 M V30 25 1 10 11 M V30 26 1 10 37 M V30 27 1 10 38 M V30 28 1 11 12 M V30 29 1 12 13 M V30 30 1 12 14 M V30 31 1 12 15 M V30 32 1 16 17 M V30 33 1 16 21 M V30 34 1 17 18 M V30 35 1 17 39 M V30 36 1 18 19 M V30 37 1 18 40 M V30 38 1 19 20 M V30 39 1 19 41 M V30 40 1 20 21 M V30 41 1 20 42 M V30 42 1 21 43 M V30 END BOND M V30 END CTAB M END [\V3000]

a6fe43441348d066b77b5a59f44a850eb2930c73cae2191f2a2fb7a79b2937ab

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

[XYZ] 43 Li2 P1 H20 C14 N1 O5 C 12.306 -1.992 -1.605 C 10.822 -2.228 -1.862 C 9.926 -1.126 -1.288 C 9.892 0.222 -2.030 C 9.668 0.160 -3.550 C 8.578 -0.852 -3.901 O 8.905 -1.921 -4.398 N 7.327 -0.486 -3.584 C 6.169 -1.403 -3.439 C 6.733 -2.797 -3.094 O 5.979 -3.599 -2.279 P 7.077 -4.854 -1.596 O 8.166 -4.002 -0.937 O 6.213 -5.717 -0.750 O 7.664 -5.474 -2.896 C 5.285 -0.904 -2.323 C 3.901 -0.982 -2.443 C 3.086 -0.596 -1.389 C 3.647 -0.129 -0.208 C 5.026 -0.063 -0.076 C 5.840 -0.452 -1.129 Li 11.879 -0.137 -0.664 Li 8.572 -3.983 -3.139 H 12.915 -2.812 -1.983 H 12.497 -1.886 -0.513 H 12.642 -1.055 -2.099 H 10.519 -3.176 -1.398 H 10.661 -2.327 -2.939 H 10.256 -0.906 -0.237 H 8.910 -1.529 -1.213 H 10.857 0.763 -1.844 H 9.101 0.827 -1.575 H 10.585 -0.168 -4.051 H 9.429 1.159 -3.914 H 7.164 0.452 -3.246 H 5.614 -1.419 -4.388 H 7.689 -2.582 -2.577 H 6.979 -3.322 -4.045 H 3.458 -1.354 -3.361 H 2.009 -0.667 -1.488 H 3.006 0.168 0.615 H 5.473 0.280 0.850 H 6.920 -0.413 -1.017[\XYZ]

[V2000] ChemNLP 3D 43 42 0 0 0 0 0 0 0 0999 V2000 12.3058 -1.9922 -1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8220 -2.2281 -1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9261 -1.1264 -1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8916 0.2216 -2.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6679 0.1596 -3.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5780 -0.8521 -3.9012 C 0 0 0 0 0 3 0 0 0 0 0 0 8.9045 -1.9215 -4.3975 O 0 0 0 0 0 1 0 0 0 0 0 0 7.3269 -0.4861 -3.5844 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1694 -1.4031 -3.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7335 -2.7971 -3.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9786 -3.5992 -2.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0770 -4.8538 -1.5964 P 0 0 0 0 0 4 0 0 0 0 0 0 8.1657 -4.0016 -0.9373 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2125 -5.7166 -0.7504 O 0 0 0 0 0 1 0 0 0 0 0 0 7.6638 -5.4738 -2.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2852 -0.9040 -2.3227 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9006 -0.9819 -2.4426 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0857 -0.5961 -1.3886 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6467 -0.1293 -0.2075 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0265 -0.0630 -0.0763 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8404 -0.4519 -1.1290 C 0 0 0 0 0 3 0 0 0 0 0 0 11.8791 -0.1365 -0.6638 Li 0 0 0 0 0 15 0 0 0 0 0 0 8.5724 -3.9828 -3.1392 Li 0 0 0 0 0 1 0 0 0 0 0 0 12.9150 -2.8115 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4968 -1.8860 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6416 -1.0546 -2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5193 -3.1765 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6606 -2.3272 -2.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2565 -0.9063 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9098 -1.5286 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8572 0.7628 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1005 0.8274 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5845 -0.1680 -4.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4292 1.1588 -3.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1645 0.4518 -3.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 -1.4189 -4.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6890 -2.5817 -2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9791 -3.3222 -4.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -1.3539 -3.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 -0.6665 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 0.1683 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4730 0.2804 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9203 -0.4127 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 3 1 0 2 27 1 0 2 28 1 0 3 4 1 0 3 29 1 0 3 30 1 0 4 5 1 0 4 31 1 0 4 32 1 0 5 6 1 0 5 33 1 0 5 34 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 35 1 0 9 10 1 0 9 16 1 0 9 36 1 0 10 11 1 0 10 37 1 0 10 38 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 15 23 1 0 16 17 1 0 16 21 1 0 17 18 1 0 17 39 1 0 18 19 1 0 18 40 1 0 19 20 1 0 19 41 1 0 20 21 1 0 20 42 1 0 21 43 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 42 0 0 0 M V30 BEGIN ATOM M V30 1 C 12.305850 -1.992160 -1.604963 0 M V30 2 C 10.821997 -2.228056 -1.862092 0 M V30 3 C 9.926066 -1.126419 -1.288394 0 M V30 4 C 9.891638 0.221634 -2.029728 0 M V30 5 C 9.667859 0.159551 -3.549673 0 M V30 6 C 8.578025 -0.852077 -3.901188 0 VAL=3 M V30 7 O 8.904528 -1.921496 -4.397514 0 VAL=1 M V30 8 N 7.326939 -0.486132 -3.584367 0 M V30 9 C 6.169429 -1.403091 -3.438917 0 M V30 10 C 6.733462 -2.797066 -3.094234 0 M V30 11 O 5.978626 -3.599159 -2.278534 0 M V30 12 P 7.077048 -4.853841 -1.596420 0 VAL=4 M V30 13 O 8.165698 -4.001630 -0.937272 0 VAL=1 M V30 14 O 6.212501 -5.716579 -0.750359 0 VAL=1 M V30 15 O 7.663840 -5.473754 -2.896054 0 M V30 16 C 5.285203 -0.904002 -2.322747 0 VAL=3 M V30 17 C 3.900613 -0.981868 -2.442634 0 VAL=3 M V30 18 C 3.085749 -0.596060 -1.388605 0 VAL=3 M V30 19 C 3.646725 -0.129284 -0.207543 0 VAL=3 M V30 20 C 5.026457 -0.062979 -0.076296 0 VAL=3 M V30 21 C 5.840355 -0.451855 -1.129011 0 VAL=3 M V30 22 Li 11.879147 -0.136504 -0.663832 0 VAL=-1 M V30 23 Li 8.572411 -3.982751 -3.139231 0 VAL=1 M V30 24 H 12.914979 -2.811530 -1.982811 0 M V30 25 H 12.496829 -1.885977 -0.512530 0 M V30 26 H 12.641613 -1.054584 -2.099411 0 M V30 27 H 10.519261 -3.176494 -1.398040 0 M V30 28 H 10.660638 -2.327233 -2.939289 0 M V30 29 H 10.256466 -0.906307 -0.237452 0 M V30 30 H 8.909775 -1.528619 -1.212828 0 M V30 31 H 10.857210 0.762804 -1.844134 0 M V30 32 H 9.100528 0.827415 -1.574601 0 M V30 33 H 10.584532 -0.168019 -4.051339 0 M V30 34 H 9.429205 1.158840 -3.914137 0 M V30 35 H 7.164483 0.451789 -3.245681 0 M V30 36 H 5.614049 -1.418927 -4.387932 0 M V30 37 H 7.688999 -2.581749 -2.577496 0 M V30 38 H 6.979069 -3.322207 -4.045366 0 M V30 39 H 3.458329 -1.353933 -3.361201 0 M V30 40 H 2.008607 -0.666529 -1.488275 0 M V30 41 H 3.006455 0.168320 0.614796 0 M V30 42 H 5.473031 0.280401 0.849650 0 M V30 43 H 6.920322 -0.412746 -1.017208 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 24 M V30 3 1 1 25 M V30 4 1 1 26 M V30 5 1 2 3 M V30 6 1 2 27 M V30 7 1 2 28 M V30 8 1 3 4 M V30 9 1 3 29 M V30 10 1 3 30 M V30 11 1 4 5 M V30 12 1 4 31 M V30 13 1 4 32 M V30 14 1 5 6 M V30 15 1 5 33 M V30 16 1 5 34 M V30 17 1 6 7 M V30 18 1 6 8 M V30 19 1 8 9 M V30 20 1 8 35 M V30 21 1 9 10 M V30 22 1 9 16 M V30 23 1 9 36 M V30 24 1 10 11 M V30 25 1 10 37 M V30 26 1 10 38 M V30 27 1 11 12 M V30 28 1 12 13 M V30 29 1 12 14 M V30 30 1 12 15 M V30 31 1 15 23 M V30 32 1 16 17 M V30 33 1 16 21 M V30 34 1 17 18 M V30 35 1 17 39 M V30 36 1 18 19 M V30 37 1 18 40 M V30 38 1 19 20 M V30 39 1 19 41 M V30 40 1 20 21 M V30 41 1 20 42 M V30 42 1 21 43 M V30 END BOND M V30 END CTAB M END [\V3000]

79e742396aa48355265dc8c71f54adc74e20ccb051aadea4ebe69cb88157ec09

OP1O[K]O1.[H]CC([H])C1([H])OC([H])(OC([H])([H])[H])C([H])(O[H])C([H])(O[H])C1([H])O([H])[K]

[XYZ] 32 K2 P1 H13 C8 O8 C 0.849 0.420 -0.653 O 1.812 0.001 0.316 C 2.597 -1.112 -0.046 O 3.470 -0.814 -1.111 C 4.289 0.325 -0.828 C 4.924 0.846 -2.086 C 4.740 2.099 -2.485 P 5.015 2.777 -4.274 O 3.922 3.856 -4.266 O 6.443 3.221 -4.368 O 4.597 1.539 -5.082 C 5.268 -0.004 0.320 O 5.963 1.198 0.636 C 4.439 -0.411 1.556 O 5.234 -0.790 2.638 C 3.441 -1.537 1.176 O 4.127 -2.722 0.846 K 2.434 1.818 -4.036 K 3.998 2.826 0.656 H -0.152 0.315 -0.227 H 0.923 -0.174 -1.567 H 1.032 1.487 -0.893 H 1.969 -1.949 -0.395 H 3.619 1.132 -0.451 H 5.497 0.131 -2.677 H 4.109 2.748 -1.817 H 5.973 -0.800 0.030 H 6.888 1.130 0.317 H 3.869 0.487 1.885 H 5.585 -1.695 2.565 H 2.789 -1.764 2.035 H 4.462 -2.690 -0.068[\XYZ]

[V2000] ChemNLP 3D 32 32 0 0 0 0 0 0 0 0999 V2000 0.8489 0.4202 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 0.0008 0.3164 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 -1.1120 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 -0.8139 -1.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 0.3254 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9239 0.8461 -2.0856 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7401 2.0988 -2.4850 C 0 0 0 0 0 2 0 0 0 0 0 0 5.0154 2.7770 -4.2737 P 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 3.8560 -4.2659 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4434 3.2206 -4.3682 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5972 1.5394 -5.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2678 -0.0044 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9627 1.1979 0.6359 O 0 0 0 0 0 3 0 0 0 0 0 0 4.4391 -0.4111 1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2339 -0.7897 2.6385 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 -1.5372 1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1274 -2.7225 0.8456 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 1.8178 -4.0363 K 0 0 0 0 0 2 0 0 0 0 0 0 3.9976 2.8265 0.6563 K 0 0 0 0 0 1 0 0 0 0 0 0 -0.1516 0.3146 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 -0.1744 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0317 1.4867 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 -1.9492 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 1.1316 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4972 0.1307 -2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1093 2.7481 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9729 -0.8001 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8876 1.1303 0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8693 0.4871 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5847 -1.6954 2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 -1.7637 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4615 -2.6904 -0.0675 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 3 4 1 0 3 16 1 0 3 23 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 24 1 0 6 7 1 0 6 25 1 0 7 26 1 0 8 9 1 0 8 10 1 0 8 11 1 0 9 18 1 0 11 18 1 0 12 13 1 0 12 14 1 0 12 27 1 0 13 19 1 0 13 28 1 0 14 15 1 0 14 16 1 0 14 29 1 0 15 30 1 0 16 17 1 0 16 31 1 0 17 32 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 32 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.848928 0.420211 -0.652514 0 M V30 2 O 1.811703 0.000791 0.316358 0 M V30 3 C 2.596510 -1.111981 -0.045782 0 M V30 4 O 3.469923 -0.813908 -1.111071 0 M V30 5 C 4.289379 0.325447 -0.827947 0 M V30 6 C 4.923948 0.846087 -2.085605 0 VAL=3 M V30 7 C 4.740134 2.098835 -2.484998 0 VAL=2 M V30 8 P 5.015416 2.776955 -4.273689 0 M V30 9 O 3.922082 3.856014 -4.265879 0 M V30 10 O 6.443377 3.220646 -4.368177 0 VAL=1 M V30 11 O 4.597172 1.539359 -5.081953 0 M V30 12 C 5.267820 -0.004426 0.320467 0 M V30 13 O 5.962704 1.197926 0.635917 0 VAL=3 M V30 14 C 4.439148 -0.411117 1.556411 0 M V30 15 O 5.233927 -0.789732 2.638470 0 M V30 16 C 3.440988 -1.537215 1.175893 0 M V30 17 O 4.127375 -2.722462 0.845633 0 M V30 18 K 2.433694 1.817826 -4.036287 0 VAL=2 M V30 19 K 3.997551 2.826489 0.656306 0 VAL=1 M V30 20 H -0.151597 0.314611 -0.226734 0 M V30 21 H 0.922635 -0.174384 -1.567296 0 M V30 22 H 1.031748 1.486668 -0.893488 0 M V30 23 H 1.969009 -1.949192 -0.395047 0 M V30 24 H 3.618555 1.131550 -0.451015 0 M V30 25 H 5.497166 0.130700 -2.676884 0 M V30 26 H 4.109288 2.748079 -1.817077 0 M V30 27 H 5.972929 -0.800113 0.030348 0 M V30 28 H 6.887632 1.130291 0.317353 0 M V30 29 H 3.869292 0.487119 1.884688 0 M V30 30 H 5.584698 -1.695387 2.564792 0 M V30 31 H 2.788846 -1.763690 2.035422 0 M V30 32 H 4.461519 -2.690399 -0.067515 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 3 4 M V30 7 1 3 16 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 5 6 M V30 11 1 5 12 M V30 12 1 5 24 M V30 13 1 6 7 M V30 14 1 6 25 M V30 15 1 7 26 M V30 16 1 8 9 M V30 17 1 8 10 M V30 18 1 8 11 M V30 19 1 9 18 M V30 20 1 11 18 M V30 21 1 12 13 M V30 22 1 12 14 M V30 23 1 12 27 M V30 24 1 13 19 M V30 25 1 13 28 M V30 26 1 14 15 M V30 27 1 14 16 M V30 28 1 14 29 M V30 29 1 15 30 M V30 30 1 16 17 M V30 31 1 16 31 M V30 32 1 17 32 M V30 END BOND M V30 END CTAB M END [\V3000]

442b0b4838ac52c625b0b6ea10e95b8793d057cfb63f760443352f99241a822c

OP1O[K]O1.[H]CC([H])C1([H])OC([H])(OC([H])([H])[H])C([H])(O[H])C2([H])O([H])[K]O([H])C12[H]

[XYZ] 32 K2 P1 H13 C8 O8 C 0.318 0.268 0.063 O 1.549 -0.139 0.657 C 2.394 -0.875 -0.182 O 2.968 -0.077 -1.200 C 3.690 1.081 -0.731 C 4.082 1.847 -1.975 C 5.211 1.732 -2.663 P 5.342 2.356 -4.482 O 5.217 0.983 -5.175 O 4.051 3.180 -4.638 O 6.646 3.093 -4.615 C 4.868 0.631 0.153 O 5.467 1.776 0.753 C 4.332 -0.271 1.285 O 5.386 -0.764 2.094 C 3.517 -1.442 0.705 O 4.352 -2.295 -0.035 K 2.930 1.043 -4.376 K 5.243 1.408 3.272 H -0.196 0.889 0.798 H -0.300 -0.605 -0.177 H 0.495 0.852 -0.850 H 1.844 -1.681 -0.701 H 3.018 1.696 -0.098 H 3.255 2.461 -2.368 H 6.015 1.104 -2.268 H 5.624 0.072 -0.428 H 5.858 2.333 0.055 H 3.678 0.339 1.948 H 5.790 -1.548 1.672 H 3.094 -2.044 1.524 H 4.512 -1.980 -0.942[\XYZ]

[V2000] ChemNLP 3D 32 33 0 0 0 0 0 0 0 0999 V2000 0.3178 0.2677 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -0.1386 0.6565 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 -0.8747 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 -0.0771 -1.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 1.0813 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0818 1.8471 -1.9750 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2108 1.7318 -2.6630 C 0 0 0 0 0 2 0 0 0 0 0 0 5.3419 2.3564 -4.4818 P 0 0 0 0 0 0 0 0 0 0 0 0 5.2175 0.9835 -5.1749 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 3.1796 -4.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6460 3.0926 -4.6146 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8678 0.6306 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 1.7761 0.7534 O 0 0 0 0 0 3 0 0 0 0 0 0 4.3319 -0.2705 1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3855 -0.7639 2.0943 O 0 0 0 0 0 3 0 0 0 0 0 0 3.5166 -1.4423 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -2.2947 -0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9302 1.0426 -4.3761 K 0 0 0 0 0 2 0 0 0 0 0 0 5.2434 1.4083 3.2723 K 0 0 0 0 0 2 0 0 0 0 0 0 -0.1956 0.8889 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -0.6055 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4953 0.8522 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 -1.6814 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 1.6957 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2548 2.4608 -2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0151 1.1036 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6236 0.0720 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8575 2.3335 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6775 0.3387 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7901 -1.5478 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0943 -2.0439 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5116 -1.9796 -0.9416 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 3 4 1 0 3 16 1 0 3 23 1 0 4 5 1 0 5 6 1 0 5 12 1 0 5 24 1 0 6 7 1 0 6 25 1 0 7 26 1 0 8 9 1 0 8 10 1 0 8 11 1 0 9 18 1 0 10 18 1 0 12 13 1 0 12 14 1 0 12 27 1 0 13 19 1 0 13 28 1 0 14 15 1 0 14 16 1 0 14 29 1 0 15 19 1 0 15 30 1 0 16 17 1 0 16 31 1 0 17 32 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 33 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.317839 0.267655 0.063499 0 M V30 2 O 1.548956 -0.138594 0.656544 0 M V30 3 C 2.393660 -0.874719 -0.182277 0 M V30 4 O 2.967655 -0.077127 -1.200166 0 M V30 5 C 3.689675 1.081293 -0.730679 0 M V30 6 C 4.081819 1.847131 -1.975032 0 VAL=3 M V30 7 C 5.210817 1.731793 -2.662975 0 VAL=2 M V30 8 P 5.341913 2.356359 -4.481810 0 M V30 9 O 5.217495 0.983498 -5.174855 0 M V30 10 O 4.051262 3.179600 -4.638362 0 M V30 11 O 6.645951 3.092634 -4.614612 0 VAL=1 M V30 12 C 4.867843 0.630629 0.153327 0 M V30 13 O 5.467275 1.776087 0.753389 0 VAL=3 M V30 14 C 4.331883 -0.270516 1.285315 0 M V30 15 O 5.385510 -0.763922 2.094265 0 VAL=3 M V30 16 C 3.516606 -1.442254 0.704990 0 M V30 17 O 4.351975 -2.294717 -0.035146 0 M V30 18 K 2.930207 1.042608 -4.376142 0 VAL=2 M V30 19 K 5.243436 1.408309 3.272278 0 VAL=2 M V30 20 H -0.195631 0.888867 0.797659 0 M V30 21 H -0.299954 -0.605497 -0.176726 0 M V30 22 H 0.495291 0.852157 -0.850382 0 M V30 23 H 1.844146 -1.681443 -0.700686 0 M V30 24 H 3.017966 1.695700 -0.097876 0 M V30 25 H 3.254815 2.460785 -2.367969 0 M V30 26 H 6.015061 1.103557 -2.268244 0 M V30 27 H 5.623624 0.072007 -0.428203 0 M V30 28 H 5.857505 2.333461 0.055313 0 M V30 29 H 3.677533 0.338656 1.948000 0 M V30 30 H 5.790099 -1.547797 1.672446 0 M V30 31 H 3.094334 -2.043944 1.524141 0 M V30 32 H 4.511579 -1.979578 -0.941577 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 3 4 M V30 7 1 3 16 M V30 8 1 3 23 M V30 9 1 4 5 M V30 10 1 5 6 M V30 11 1 5 12 M V30 12 1 5 24 M V30 13 1 6 7 M V30 14 1 6 25 M V30 15 1 7 26 M V30 16 1 8 9 M V30 17 1 8 10 M V30 18 1 8 11 M V30 19 1 9 18 M V30 20 1 10 18 M V30 21 1 12 13 M V30 22 1 12 14 M V30 23 1 12 27 M V30 24 1 13 19 M V30 25 1 13 28 M V30 26 1 14 15 M V30 27 1 14 16 M V30 28 1 14 29 M V30 29 1 15 19 M V30 30 1 15 30 M V30 31 1 16 17 M V30 32 1 16 31 M V30 33 1 17 32 M V30 END BOND M V30 END CTAB M END [\V3000]

450517038915a19de3e6a6eca46e4a7e7ed3c86488072837048b0d8d65b368b1

[H]OC1C([H])C([H])C([H])C([H])C1C1NC([H])(C23O[K]2O3)C([H])([H])S1

[XYZ] 24 K1 H8 C10 S1 N1 O3 O 2.521 0.760 -0.348 C 2.136 -0.139 0.422 O 0.994 -0.600 0.527 C 3.286 -0.911 1.214 C 4.671 -0.341 0.894 S 5.221 -1.245 -0.577 C 4.079 -2.536 -0.189 C 4.240 -3.824 -0.880 C 5.534 -4.299 -1.120 C 5.753 -5.522 -1.732 C 4.672 -6.295 -2.132 C 3.378 -5.839 -1.925 C 3.154 -4.616 -1.297 O 1.879 -4.146 -1.122 N 3.216 -2.275 0.706 K 2.136 -1.286 -1.681 H 3.071 -0.916 2.289 H 5.384 -0.513 1.705 H 4.623 0.729 0.680 H 6.377 -3.696 -0.794 H 6.765 -5.872 -1.893 H 4.831 -7.253 -2.613 H 2.535 -6.436 -2.251 H 1.224 -4.865 -1.122[\XYZ]

[V2000] ChemNLP 3D 24 27 0 0 0 0 0 0 0 0999 V2000 2.5211 0.7600 -0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1357 -0.1386 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 -0.6005 0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 -0.9110 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6710 -0.3407 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 -1.2449 -0.5772 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0794 -2.5357 -0.1891 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2401 -3.8243 -0.8798 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5343 -4.2986 -1.1199 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7534 -5.5216 -1.7316 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6715 -6.2946 -2.1323 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3785 -5.8388 -1.9245 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1542 -4.6159 -1.2973 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8788 -4.1458 -1.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 -2.2750 0.7063 N 0 0 0 0 0 2 0 0 0 0 0 0 2.1360 -1.2856 -1.6814 K 0 0 0 0 0 3 0 0 0 0 0 0 3.0713 -0.9161 2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3838 -0.5129 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 0.7291 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3771 -3.6964 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7654 -5.8717 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 -7.2534 -2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5351 -6.4361 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 -4.8652 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 16 1 0 2 3 1 0 2 4 1 0 2 16 1 0 3 16 1 0 4 5 1 0 4 15 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 20 1 0 10 11 1 0 10 21 1 0 11 12 1 0 11 22 1 0 12 13 1 0 12 23 1 0 13 14 1 0 14 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 24 27 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.521078 0.760003 -0.347815 0 M V30 2 C 2.135739 -0.138608 0.422259 0 M V30 3 O 0.994012 -0.600469 0.527374 0 M V30 4 C 3.285867 -0.911027 1.214354 0 M V30 5 C 4.670998 -0.340703 0.894271 0 M V30 6 S 5.220786 -1.244891 -0.577196 0 M V30 7 C 4.079364 -2.535726 -0.189075 0 VAL=3 M V30 8 C 4.240054 -3.824343 -0.879840 0 VAL=3 M V30 9 C 5.534253 -4.298614 -1.119878 0 VAL=3 M V30 10 C 5.753410 -5.521554 -1.731612 0 VAL=3 M V30 11 C 4.671521 -6.294644 -2.132268 0 VAL=3 M V30 12 C 3.378475 -5.838819 -1.924504 0 VAL=3 M V30 13 C 3.154246 -4.615924 -1.297276 0 VAL=3 M V30 14 O 1.878830 -4.145794 -1.122145 0 M V30 15 N 3.216416 -2.274986 0.706271 0 VAL=2 M V30 16 K 2.135984 -1.285587 -1.681392 0 VAL=3 M V30 17 H 3.071317 -0.916082 2.289421 0 M V30 18 H 5.383752 -0.512887 1.705318 0 M V30 19 H 4.623420 0.729150 0.679566 0 M V30 20 H 6.377091 -3.696436 -0.793819 0 M V30 21 H 6.765378 -5.871689 -1.893113 0 M V30 22 H 4.830896 -7.253353 -2.612671 0 M V30 23 H 2.535081 -6.436115 -2.251491 0 M V30 24 H 1.224332 -4.865200 -1.122340 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 16 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 2 16 M V30 6 1 3 16 M V30 7 1 4 5 M V30 8 1 4 15 M V30 9 1 4 17 M V30 10 1 5 6 M V30 11 1 5 18 M V30 12 1 5 19 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 15 M V30 16 1 8 9 M V30 17 1 8 13 M V30 18 1 9 10 M V30 19 1 9 20 M V30 20 1 10 11 M V30 21 1 10 21 M V30 22 1 11 12 M V30 23 1 11 22 M V30 24 1 12 13 M V30 25 1 12 23 M V30 26 1 13 14 M V30 27 1 14 24 M V30 END BOND M V30 END CTAB M END [\V3000]

e938a4018153b38fd8a6042213b7991ea91b5895b2dbace2d51040d46fdba7d0

[H]OC1C([H])C([H])C([H])C([H])C1C1NC([H])(C23O[K]2O3)C([H])([H])S1

[XYZ] 24 K1 H8 C10 S1 N1 O3 O 1.920 -0.553 -0.961 C 2.014 -0.384 0.272 O 1.277 0.341 0.980 C 3.210 -1.078 1.018 C 4.506 -0.308 0.683 S 5.372 -1.306 -0.557 C 4.260 -2.644 -0.267 C 4.484 -3.902 -0.972 C 5.502 -3.993 -1.926 C 5.723 -5.154 -2.648 C 4.917 -6.265 -2.428 C 3.904 -6.207 -1.483 C 3.684 -5.040 -0.753 O 2.712 -4.989 0.187 N 3.314 -2.435 0.554 K 0.071 0.805 -0.938 H 3.008 -1.070 2.096 H 5.136 -0.186 1.567 H 4.288 0.680 0.269 H 6.129 -3.126 -2.105 H 6.518 -5.188 -3.382 H 5.080 -7.178 -2.990 H 3.272 -7.070 -1.301 H 2.176 -5.795 0.220[\XYZ]

[V2000] ChemNLP 3D 24 27 0 0 0 0 0 0 0 0999 V2000 1.9203 -0.5535 -0.9608 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0137 -0.3843 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 0.3412 0.9804 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 -1.0782 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 -0.3080 0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3722 -1.3060 -0.5569 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2602 -2.6443 -0.2669 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4837 -3.9015 -0.9723 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5017 -3.9928 -1.9261 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7227 -5.1538 -2.6478 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9175 -6.2647 -2.4281 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9040 -6.2072 -1.4826 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6836 -5.0403 -0.7531 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7123 -4.9889 0.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3141 -2.4348 0.5540 N 0 0 0 0 0 2 0 0 0 0 0 0 0.0711 0.8055 -0.9384 K 0 0 0 0 0 3 0 0 0 0 0 0 3.0076 -1.0703 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1365 -0.1857 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2876 0.6801 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1287 -3.1256 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5183 -5.1883 -3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0798 -7.1784 -2.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 -7.0700 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1755 -5.7948 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 16 1 0 2 3 1 0 2 4 1 0 2 16 1 0 3 16 1 0 4 5 1 0 4 15 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 20 1 0 10 11 1 0 10 21 1 0 11 12 1 0 11 22 1 0 12 13 1 0 12 23 1 0 13 14 1 0 14 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 24 27 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.920262 -0.553466 -0.960776 0 M V30 2 C 2.013722 -0.384324 0.271720 0 M V30 3 O 1.277390 0.341223 0.980364 0 M V30 4 C 3.210207 -1.078235 1.018040 0 M V30 5 C 4.506433 -0.308003 0.683237 0 M V30 6 S 5.372239 -1.306044 -0.556931 0 M V30 7 C 4.260154 -2.644291 -0.266889 0 VAL=3 M V30 8 C 4.483748 -3.901514 -0.972261 0 VAL=3 M V30 9 C 5.501666 -3.992794 -1.926070 0 VAL=3 M V30 10 C 5.722670 -5.153782 -2.647795 0 VAL=3 M V30 11 C 4.917463 -6.264702 -2.428093 0 VAL=3 M V30 12 C 3.904013 -6.207181 -1.482615 0 VAL=3 M V30 13 C 3.683631 -5.040309 -0.753080 0 VAL=3 M V30 14 O 2.712314 -4.988936 0.187061 0 M V30 15 N 3.314051 -2.434786 0.553988 0 VAL=2 M V30 16 K 0.071068 0.805456 -0.938370 0 VAL=3 M V30 17 H 3.007577 -1.070269 2.095593 0 M V30 18 H 5.136475 -0.185655 1.567472 0 M V30 19 H 4.287551 0.680147 0.269072 0 M V30 20 H 6.128717 -3.125639 -2.105170 0 M V30 21 H 6.518254 -5.188263 -3.381898 0 M V30 22 H 5.079764 -7.178441 -2.990114 0 M V30 23 H 3.272041 -7.070034 -1.300545 0 M V30 24 H 2.175504 -5.794769 0.220314 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 16 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 2 16 M V30 6 1 3 16 M V30 7 1 4 5 M V30 8 1 4 15 M V30 9 1 4 17 M V30 10 1 5 6 M V30 11 1 5 18 M V30 12 1 5 19 M V30 13 1 6 7 M V30 14 1 7 8 M V30 15 1 7 15 M V30 16 1 8 9 M V30 17 1 8 13 M V30 18 1 9 10 M V30 19 1 9 20 M V30 20 1 10 11 M V30 21 1 10 21 M V30 22 1 11 12 M V30 23 1 11 22 M V30 24 1 12 13 M V30 25 1 12 23 M V30 26 1 13 14 M V30 27 1 14 24 M V30 END BOND M V30 END CTAB M END [\V3000]

6d8d6e78605591eb27f01d56bf4567bfab828cfb9a867ee95ccd9f0c189045b0

[H]OC1C([H])C([H])C([H])C([H])C1C1NC([H])(C(O)O[Li])C([H])([H])S1

[XYZ] 24 Li1 H8 C10 S1 N1 O3 O 1.375 -0.140 -1.341 C 2.260 -0.040 -0.450 O 2.415 -0.711 0.557 C 3.327 1.123 -0.705 C 3.848 1.726 0.604 S 3.097 3.368 0.740 C 2.426 3.223 -0.863 C 1.661 4.335 -1.426 C 1.912 5.635 -0.975 C 1.206 6.721 -1.462 C 0.204 6.525 -2.403 C -0.075 5.244 -2.858 C 0.654 4.157 -2.389 O 0.352 2.893 -2.848 N 2.657 2.136 -1.493 Li 1.127 1.280 -2.278 H 4.139 0.682 -1.297 H 4.935 1.820 0.609 H 3.546 1.112 1.455 H 2.691 5.784 -0.235 H 1.432 7.717 -1.102 H -0.366 7.366 -2.781 H -0.874 5.087 -3.575 H -0.303 2.947 -3.559[\XYZ]

[V2000] ChemNLP 3D 24 25 0 0 0 0 0 0 0 0999 V2000 1.3748 -0.1396 -1.3415 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2602 -0.0400 -0.4498 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4154 -0.7113 0.5567 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3267 1.1231 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8481 1.7261 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0971 3.3684 0.7404 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 3.2231 -0.8631 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6609 4.3348 -1.4259 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9124 5.6350 -0.9755 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2056 6.7209 -1.4616 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2043 6.5248 -2.4034 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0754 5.2444 -2.8581 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6535 4.1572 -2.3886 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3517 2.8929 -2.8475 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6573 2.1360 -1.4926 N 0 0 0 0 0 2 0 0 0 0 0 0 1.1270 1.2799 -2.2776 Li 0 0 0 0 0 1 0 0 0 0 0 0 4.1392 0.6819 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9353 1.8204 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 1.1122 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 5.7842 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 7.7168 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 7.3658 -2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8738 5.0873 -3.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 2.9475 -3.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 16 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 15 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 20 1 0 10 11 1 0 10 21 1 0 11 12 1 0 11 22 1 0 12 13 1 0 12 23 1 0 13 14 1 0 14 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 24 25 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.374834 -0.139575 -1.341473 0 M V30 2 C 2.260153 -0.040009 -0.449817 0 VAL=3 M V30 3 O 2.415444 -0.711335 0.556733 0 VAL=1 M V30 4 C 3.326656 1.123115 -0.704680 0 M V30 5 C 3.848061 1.726061 0.603641 0 M V30 6 S 3.097084 3.368442 0.740363 0 M V30 7 C 2.426396 3.223064 -0.863059 0 VAL=3 M V30 8 C 1.660909 4.334802 -1.425898 0 VAL=3 M V30 9 C 1.912375 5.634951 -0.975495 0 VAL=3 M V30 10 C 1.205555 6.720900 -1.461591 0 VAL=3 M V30 11 C 0.204258 6.524829 -2.403402 0 VAL=3 M V30 12 C -0.075443 5.244370 -2.858111 0 VAL=3 M V30 13 C 0.653540 4.157158 -2.388577 0 VAL=3 M V30 14 O 0.351684 2.892852 -2.847539 0 M V30 15 N 2.657324 2.135982 -1.492588 0 VAL=2 M V30 16 Li 1.126983 1.279864 -2.277575 0 VAL=1 M V30 17 H 4.139208 0.681888 -1.296637 0 M V30 18 H 4.935305 1.820397 0.609365 0 M V30 19 H 3.546009 1.112236 1.455235 0 M V30 20 H 2.691045 5.784227 -0.234802 0 M V30 21 H 1.432413 7.716797 -1.101891 0 M V30 22 H -0.366075 7.365771 -2.781085 0 M V30 23 H -0.873779 5.087336 -3.574648 0 M V30 24 H -0.302837 2.947480 -3.559370 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 16 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 4 5 M V30 6 1 4 15 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 7 8 M V30 13 1 7 15 M V30 14 1 8 9 M V30 15 1 8 13 M V30 16 1 9 10 M V30 17 1 9 20 M V30 18 1 10 11 M V30 19 1 10 21 M V30 20 1 11 12 M V30 21 1 11 22 M V30 22 1 12 13 M V30 23 1 12 23 M V30 24 1 13 14 M V30 25 1 14 24 M V30 END BOND M V30 END CTAB M END [\V3000]

9f8772eebd8e7db6f653873938328dab0ca56d311db021ec9eb5cc9b61f2e00b

[H]OC1C([H])C([H])C([H])C([H])C1C1NC([H])(C(O)O)C([H])([H])S1.[Li]

[XYZ] 24 Li1 H8 C10 S1 N1 O3 O 1.820 -0.807 -0.891 C 2.227 0.161 -0.209 O 1.756 0.433 0.921 C 3.236 1.133 -0.847 C 4.104 1.863 0.190 S 3.621 3.608 0.139 C 2.453 3.270 -1.123 C 1.643 4.377 -1.632 C 1.413 5.495 -0.826 C 0.642 6.559 -1.266 C 0.090 6.527 -2.541 C 0.311 5.434 -3.364 C 1.077 4.358 -2.921 O 1.317 3.294 -3.719 N 2.371 2.071 -1.538 Li 0.365 -0.299 0.036 H 3.833 0.593 -1.593 H 5.166 1.770 -0.042 H 3.924 1.470 1.194 H 1.837 5.515 0.173 H 0.471 7.410 -0.617 H -0.511 7.356 -2.898 H -0.107 5.410 -4.364 H 0.860 3.328 -4.576[\XYZ]

[V2000] ChemNLP 3D 24 24 0 0 0 0 0 0 0 0999 V2000 1.8202 -0.8071 -0.8915 O 0 0 0 0 0 1 0 0 0 0 0 0 2.2274 0.1607 -0.2088 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7559 0.4328 0.9211 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2355 1.1326 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 1.8628 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 3.6079 0.1391 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 3.2700 -1.1232 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6427 4.3770 -1.6318 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4130 5.4954 -0.8259 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6421 6.5589 -1.2658 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0903 6.5270 -2.5406 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3108 5.4338 -3.3643 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0770 4.3578 -2.9207 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3171 3.2937 -3.7189 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 2.0709 -1.5379 N 0 0 0 0 0 2 0 0 0 0 0 0 0.3646 -0.2988 0.0364 Li 0 0 0 0 0 15 0 0 0 0 0 0 3.8326 0.5933 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1655 1.7702 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 1.4699 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8367 5.5150 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 7.4101 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5107 7.3557 -2.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 5.4098 -4.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 3.3276 -4.5759 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 15 1 0 4 17 1 0 5 6 1 0 5 18 1 0 5 19 1 0 6 7 1 0 7 8 1 0 7 15 1 0 8 9 1 0 8 13 1 0 9 10 1 0 9 20 1 0 10 11 1 0 10 21 1 0 11 12 1 0 11 22 1 0 12 13 1 0 12 23 1 0 13 14 1 0 14 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 24 24 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.820239 -0.807069 -0.891473 0 VAL=1 M V30 2 C 2.227438 0.160730 -0.208835 0 VAL=3 M V30 3 O 1.755943 0.432835 0.921119 0 VAL=1 M V30 4 C 3.235544 1.132550 -0.846878 0 M V30 5 C 4.103971 1.862819 0.190440 0 M V30 6 S 3.621497 3.607852 0.139147 0 M V30 7 C 2.452545 3.270043 -1.123199 0 VAL=3 M V30 8 C 1.642726 4.377030 -1.631755 0 VAL=3 M V30 9 C 1.412956 5.495351 -0.825942 0 VAL=3 M V30 10 C 0.642133 6.558877 -1.265786 0 VAL=3 M V30 11 C 0.090327 6.527018 -2.540600 0 VAL=3 M V30 12 C 0.310792 5.433777 -3.364262 0 VAL=3 M V30 13 C 1.076969 4.357831 -2.920691 0 VAL=3 M V30 14 O 1.317071 3.293707 -3.718854 0 M V30 15 N 2.371098 2.070870 -1.537885 0 VAL=2 M V30 16 Li 0.364563 -0.298754 0.036384 0 VAL=-1 M V30 17 H 3.832583 0.593323 -1.592733 0 M V30 18 H 5.165525 1.770165 -0.041613 0 M V30 19 H 3.924078 1.469905 1.193556 0 M V30 20 H 1.836724 5.515023 0.172833 0 M V30 21 H 0.470804 7.410108 -0.617487 0 M V30 22 H -0.510694 7.355665 -2.898232 0 M V30 23 H -0.106739 5.409795 -4.363575 0 M V30 24 H 0.859802 3.327616 -4.575944 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 15 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 7 8 M V30 12 1 7 15 M V30 13 1 8 9 M V30 14 1 8 13 M V30 15 1 9 10 M V30 16 1 9 20 M V30 17 1 10 11 M V30 18 1 10 21 M V30 19 1 11 12 M V30 20 1 11 22 M V30 21 1 12 13 M V30 22 1 12 23 M V30 23 1 13 14 M V30 24 1 14 24 M V30 END BOND M V30 END CTAB M END [\V3000]

51b48decd1179f5b83106a2c93dc1511d34bf8b68374941862da5652457e9598

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

[XYZ] 26 Li1 H9 C10 S1 N1 Cl1 O3 O 4.010 -0.175 -4.569 C 3.498 0.741 -3.889 O 2.752 0.531 -2.909 C 4.107 2.131 -4.017 S 5.579 1.761 -3.003 C 5.774 3.252 -1.982 C 6.986 2.999 -1.103 O 6.886 2.631 0.049 N 8.190 3.193 -1.696 C 8.373 3.650 -3.035 C 8.389 5.015 -3.304 C 8.550 5.445 -4.614 C 8.692 4.528 -5.646 C 8.678 3.168 -5.362 Cl 8.862 2.023 -6.634 C 8.513 2.720 -4.058 Li 4.264 -0.548 -2.742 H 3.486 2.905 -3.568 H 4.411 2.396 -5.030 H 4.897 3.408 -1.353 H 5.930 4.118 -2.628 H 9.008 3.002 -1.130 H 8.281 5.728 -2.495 H 8.563 6.507 -4.837 H 8.810 4.864 -6.668 H 8.492 1.660 -3.838[\XYZ]

[V2000] ChemNLP 3D 26 25 0 0 0 0 0 0 0 0999 V2000 4.0101 -0.1745 -4.5695 O 0 0 0 0 0 1 0 0 0 0 0 0 3.4984 0.7411 -3.8895 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7518 0.5312 -2.9085 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1072 2.1315 -4.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5793 1.7615 -3.0030 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7738 3.2520 -1.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 2.9990 -1.1032 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8861 2.6313 0.0491 O 0 0 0 0 0 1 0 0 0 0 0 0 8.1898 3.1925 -1.6956 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3728 3.6504 -3.0349 C 0 0 0 0 0 3 0 0 0 0 0 0 8.3892 5.0151 -3.3036 C 0 0 0 0 0 3 0 0 0 0 0 0 8.5497 5.4452 -4.6144 C 0 0 0 0 0 3 0 0 0 0 0 0 8.6918 4.5276 -5.6455 C 0 0 0 0 0 3 0 0 0 0 0 0 8.6782 3.1677 -5.3619 C 0 0 0 0 0 3 0 0 0 0 0 0 8.8623 2.0228 -6.6341 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.5131 2.7203 -4.0583 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2639 -0.5480 -2.7417 Li 0 0 0 0 0 15 0 0 0 0 0 0 3.4855 2.9045 -3.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 2.3959 -5.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8973 3.4083 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9298 4.1179 -2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0081 3.0023 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2809 5.7282 -2.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5631 6.5065 -4.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8100 4.8636 -6.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4919 1.6600 -3.8385 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 18 1 0 4 19 1 0 5 6 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 13 25 1 0 14 15 1 0 14 16 1 0 16 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 26 25 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.010089 -0.174526 -4.569487 0 VAL=1 M V30 2 C 3.498354 0.741072 -3.889456 0 VAL=3 M V30 3 O 2.751754 0.531168 -2.908520 0 VAL=1 M V30 4 C 4.107234 2.131491 -4.017488 0 M V30 5 S 5.579268 1.761454 -3.003000 0 M V30 6 C 5.773779 3.251955 -1.982367 0 M V30 7 C 6.986047 2.999025 -1.103160 0 VAL=3 M V30 8 O 6.886119 2.631287 0.049148 0 VAL=1 M V30 9 N 8.189793 3.192546 -1.695559 0 M V30 10 C 8.372785 3.650401 -3.034934 0 VAL=3 M V30 11 C 8.389154 5.015118 -3.303584 0 VAL=3 M V30 12 C 8.549726 5.445171 -4.614401 0 VAL=3 M V30 13 C 8.691760 4.527597 -5.645537 0 VAL=3 M V30 14 C 8.678154 3.167657 -5.361909 0 VAL=3 M V30 15 Cl 8.862255 2.022792 -6.634079 0 M V30 16 C 8.513127 2.720287 -4.058253 0 VAL=3 M V30 17 Li 4.263861 -0.547997 -2.741686 0 VAL=-1 M V30 18 H 3.485511 2.904535 -3.568387 0 M V30 19 H 4.410570 2.395921 -5.030235 0 M V30 20 H 4.897344 3.408309 -1.352927 0 M V30 21 H 5.929763 4.117936 -2.627748 0 M V30 22 H 9.008052 3.002323 -1.130206 0 M V30 23 H 8.280858 5.728198 -2.495327 0 M V30 24 H 8.563144 6.506530 -4.836805 0 M V30 25 H 8.810017 4.863642 -6.668302 0 M V30 26 H 8.491896 1.660001 -3.838482 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 18 M V30 6 1 4 19 M V30 7 1 5 6 M V30 8 1 6 7 M V30 9 1 6 20 M V30 10 1 6 21 M V30 11 1 7 8 M V30 12 1 7 9 M V30 13 1 9 10 M V30 14 1 9 22 M V30 15 1 10 11 M V30 16 1 10 16 M V30 17 1 11 12 M V30 18 1 11 23 M V30 19 1 12 13 M V30 20 1 12 24 M V30 21 1 13 14 M V30 22 1 13 25 M V30 23 1 14 15 M V30 24 1 14 16 M V30 25 1 16 26 M V30 END BOND M V30 END CTAB M END [\V3000]

956b8d4979df8e494728f9ae3ef6c7d6b6b44005aac9667f37598fa41a9d831e

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

[XYZ] 26 Li1 H9 C10 S1 N1 Cl1 O3 O 3.116 -0.589 -3.345 C 2.683 0.459 -2.812 O 2.589 0.591 -1.569 C 2.470 1.684 -3.690 S 4.003 2.690 -3.564 C 5.224 1.517 -2.896 C 6.637 2.077 -2.893 O 7.477 1.593 -2.161 N 6.836 3.075 -3.788 C 8.026 3.769 -4.071 C 7.933 4.882 -4.909 C 9.080 5.570 -5.276 C 10.329 5.168 -4.821 C 10.401 4.073 -3.970 Cl 11.939 3.559 -3.383 C 9.267 3.370 -3.582 Li 4.093 -0.421 -1.784 H 1.666 2.315 -3.301 H 2.289 1.399 -4.731 H 5.251 0.586 -3.496 H 4.994 1.250 -1.852 H 6.017 3.372 -4.308 H 6.967 5.206 -5.283 H 9.001 6.431 -5.929 H 11.229 5.691 -5.130 H 9.372 2.526 -2.917[\XYZ]

[V2000] ChemNLP 3D 26 25 0 0 0 0 0 0 0 0999 V2000 3.1160 -0.5892 -3.3450 O 0 0 0 0 0 1 0 0 0 0 0 0 2.6826 0.4593 -2.8121 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5891 0.5906 -1.5692 O 0 0 0 0 0 1 0 0 0 0 0 0 2.4704 1.6840 -3.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0027 2.6897 -3.5643 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2240 1.5172 -2.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6370 2.0767 -2.8935 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4771 1.5926 -2.1611 O 0 0 0 0 0 1 0 0 0 0 0 0 6.8359 3.0749 -3.7877 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0265 3.7686 -4.0708 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9328 4.8817 -4.9091 C 0 0 0 0 0 3 0 0 0 0 0 0 9.0797 5.5701 -5.2758 C 0 0 0 0 0 3 0 0 0 0 0 0 10.3290 5.1679 -4.8214 C 0 0 0 0 0 3 0 0 0 0 0 0 10.4009 4.0735 -3.9695 C 0 0 0 0 0 3 0 0 0 0 0 0 11.9390 3.5591 -3.3831 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2675 3.3705 -3.5822 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0932 -0.4208 -1.7844 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.6665 2.3149 -3.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2894 1.3993 -4.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2507 0.5864 -3.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9937 1.2503 -1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0171 3.3716 -4.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9671 5.2060 -5.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0011 6.4312 -5.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2288 5.6915 -5.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3720 2.5257 -2.9169 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 18 1 0 4 19 1 0 5 6 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 13 25 1 0 14 15 1 0 14 16 1 0 16 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 26 25 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.116007 -0.589160 -3.344972 0 VAL=1 M V30 2 C 2.682614 0.459322 -2.812086 0 VAL=3 M V30 3 O 2.589096 0.590621 -1.569161 0 VAL=1 M V30 4 C 2.470353 1.684027 -3.689544 0 M V30 5 S 4.002705 2.689663 -3.564260 0 M V30 6 C 5.224011 1.517167 -2.895621 0 M V30 7 C 6.637027 2.076665 -2.893456 0 VAL=3 M V30 8 O 7.477133 1.592629 -2.161136 0 VAL=1 M V30 9 N 6.835890 3.074915 -3.787659 0 M V30 10 C 8.026457 3.768583 -4.070822 0 VAL=3 M V30 11 C 7.932753 4.881720 -4.909056 0 VAL=3 M V30 12 C 9.079662 5.570149 -5.275824 0 VAL=3 M V30 13 C 10.328988 5.167900 -4.821440 0 VAL=3 M V30 14 C 10.400898 4.073499 -3.969520 0 VAL=3 M V30 15 Cl 11.939036 3.559076 -3.383118 0 M V30 16 C 9.267465 3.370497 -3.582227 0 VAL=3 M V30 17 Li 4.093164 -0.420774 -1.784369 0 VAL=-1 M V30 18 H 1.666459 2.314886 -3.300819 0 M V30 19 H 2.289384 1.399336 -4.730861 0 M V30 20 H 5.250673 0.586428 -3.495796 0 M V30 21 H 4.993715 1.250271 -1.852097 0 M V30 22 H 6.017096 3.371645 -4.307512 0 M V30 23 H 6.967149 5.205998 -5.282857 0 M V30 24 H 9.001124 6.431199 -5.929341 0 M V30 25 H 11.228774 5.691473 -5.129593 0 M V30 26 H 9.371979 2.525736 -2.916927 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 18 M V30 6 1 4 19 M V30 7 1 5 6 M V30 8 1 6 7 M V30 9 1 6 20 M V30 10 1 6 21 M V30 11 1 7 8 M V30 12 1 7 9 M V30 13 1 9 10 M V30 14 1 9 22 M V30 15 1 10 11 M V30 16 1 10 16 M V30 17 1 11 12 M V30 18 1 11 23 M V30 19 1 12 13 M V30 20 1 12 24 M V30 21 1 13 14 M V30 22 1 13 25 M V30 23 1 14 15 M V30 24 1 14 16 M V30 25 1 16 26 M V30 END BOND M V30 END CTAB M END [\V3000]

fdeed6bb0a4629c016f5770fa37c1d30d277698f01efc159f3dfa8ac8825e55b

[H]C1C([H])C(Cl)C([H])C(N([H])C(O[Li])C([H])([H])SC([H])([H])C(O)O)C1[H]

[XYZ] 26 Li1 H9 C10 S1 N1 Cl1 O3 O 5.359 2.626 -1.215 C 5.120 1.422 -1.016 O 4.875 0.807 0.011 C 5.156 0.514 -2.349 S 3.698 0.756 -3.400 C 3.759 2.553 -3.683 C 5.061 2.808 -4.389 O 5.264 2.285 -5.501 N 5.975 3.503 -3.712 C 7.344 3.565 -4.048 C 7.784 3.660 -5.363 C 9.149 3.703 -5.614 C 10.066 3.652 -4.575 C 9.610 3.570 -3.264 Cl 10.738 3.509 -1.963 C 8.252 3.530 -2.991 Li 4.892 0.602 -5.442 H 5.119 -0.538 -2.062 H 6.088 0.712 -2.896 H 3.665 3.099 -2.744 H 2.918 2.787 -4.342 H 5.773 3.610 -2.710 H 7.080 3.721 -6.184 H 9.504 3.777 -6.635 H 11.131 3.686 -4.774 H 7.892 3.462 -1.971[\XYZ]

[V2000] ChemNLP 3D 26 26 0 0 0 0 0 0 0 0999 V2000 5.3591 2.6261 -1.2153 O 0 0 0 0 0 1 0 0 0 0 0 0 5.1200 1.4217 -1.0163 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8754 0.8069 0.0114 O 0 0 0 0 0 1 0 0 0 0 0 0 5.1561 0.5136 -2.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6978 0.7561 -3.3996 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7589 2.5534 -3.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 2.8084 -4.3892 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2644 2.2855 -5.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9747 3.5028 -3.7123 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3445 3.5648 -4.0476 C 0 0 0 0 0 3 0 0 0 0 0 0 7.7842 3.6597 -5.3635 C 0 0 0 0 0 3 0 0 0 0 0 0 9.1490 3.7033 -5.6141 C 0 0 0 0 0 3 0 0 0 0 0 0 10.0662 3.6525 -4.5745 C 0 0 0 0 0 3 0 0 0 0 0 0 9.6098 3.5701 -3.2643 C 0 0 0 0 0 3 0 0 0 0 0 0 10.7380 3.5089 -1.9633 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2517 3.5302 -2.9912 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8922 0.6024 -5.4419 Li 0 0 0 0 0 1 0 0 0 0 0 0 5.1195 -0.5378 -2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0880 0.7124 -2.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6653 3.0986 -2.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 2.7866 -4.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7727 3.6096 -2.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0799 3.7208 -6.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5044 3.7768 -6.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1307 3.6863 -4.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8918 3.4619 -1.9709 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 18 1 0 4 19 1 0 5 6 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 9 1 0 8 17 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 13 25 1 0 14 15 1 0 14 16 1 0 16 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 26 26 0 0 0 M V30 BEGIN ATOM M V30 1 O 5.359116 2.626119 -1.215299 0 VAL=1 M V30 2 C 5.120031 1.421724 -1.016292 0 VAL=3 M V30 3 O 4.875372 0.806928 0.011392 0 VAL=1 M V30 4 C 5.156111 0.513575 -2.348585 0 M V30 5 S 3.697760 0.756096 -3.399560 0 M V30 6 C 3.758886 2.553428 -3.682971 0 M V30 7 C 5.061385 2.808435 -4.389167 0 VAL=3 M V30 8 O 5.264405 2.285452 -5.501002 0 M V30 9 N 5.974657 3.502800 -3.712257 0 M V30 10 C 7.344487 3.564824 -4.047593 0 VAL=3 M V30 11 C 7.784233 3.659684 -5.363490 0 VAL=3 M V30 12 C 9.148967 3.703349 -5.614135 0 VAL=3 M V30 13 C 10.066216 3.652455 -4.574523 0 VAL=3 M V30 14 C 9.609794 3.570140 -3.264326 0 VAL=3 M V30 15 Cl 10.737975 3.508874 -1.963278 0 M V30 16 C 8.251667 3.530232 -2.991242 0 VAL=3 M V30 17 Li 4.892196 0.602385 -5.441943 0 VAL=1 M V30 18 H 5.119463 -0.537839 -2.061512 0 M V30 19 H 6.088027 0.712353 -2.896198 0 M V30 20 H 3.665284 3.098626 -2.743877 0 M V30 21 H 2.918298 2.786566 -4.341992 0 M V30 22 H 5.772723 3.609596 -2.709745 0 M V30 23 H 7.079895 3.720798 -6.183644 0 M V30 24 H 9.504420 3.776845 -6.634794 0 M V30 25 H 11.130695 3.686278 -4.774067 0 M V30 26 H 7.891810 3.461946 -1.970889 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 18 M V30 6 1 4 19 M V30 7 1 5 6 M V30 8 1 6 7 M V30 9 1 6 20 M V30 10 1 6 21 M V30 11 1 7 8 M V30 12 1 7 9 M V30 13 1 8 17 M V30 14 1 9 10 M V30 15 1 9 22 M V30 16 1 10 11 M V30 17 1 10 16 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 13 25 M V30 24 1 14 15 M V30 25 1 14 16 M V30 26 1 16 26 M V30 END BOND M V30 END CTAB M END [\V3000]

9197bc16b65cafefe71864bf7f14d38c33a935b27640f8251d3b1afe2f3e03cd

[H]C1C([H])C(Cl)C([H])C(N([H])C(O[Li])C([H])([H])SC([H])([H])C(O)O)C1[H]

[XYZ] 26 Li1 H9 C10 S1 N1 Cl1 O3 O 4.932 0.704 0.314 C 4.841 1.329 -0.734 O 5.616 2.232 -1.168 C 3.620 0.950 -1.636 S 3.203 2.210 -2.877 C 4.122 1.576 -4.294 C 5.529 2.120 -4.531 O 5.925 1.990 -5.727 N 6.199 2.648 -3.540 C 7.514 3.156 -3.584 C 8.133 3.450 -2.367 C 9.427 3.944 -2.343 C 10.125 4.157 -3.524 C 9.497 3.881 -4.728 Cl 10.344 4.127 -6.210 C 8.198 3.400 -4.774 Li 4.878 1.192 -6.789 H 2.752 0.835 -1.001 H 3.813 -0.007 -2.114 H 3.555 1.873 -5.217 H 4.196 0.484 -4.269 H 5.808 2.482 -2.478 H 7.607 3.284 -1.434 H 9.903 4.167 -1.394 H 11.142 4.529 -3.508 H 7.744 3.227 -5.738[\XYZ]

[V2000] ChemNLP 3D 26 26 0 0 0 0 0 0 0 0999 V2000 4.9318 0.7044 0.3141 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8405 1.3285 -0.7343 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6159 2.2316 -1.1681 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6199 0.9495 -1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2032 2.2102 -2.8766 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1223 1.5756 -4.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5291 2.1198 -4.5315 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9249 1.9904 -5.7270 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1993 2.6480 -3.5398 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5139 3.1565 -3.5845 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1332 3.4499 -2.3674 C 0 0 0 0 0 3 0 0 0 0 0 0 9.4268 3.9444 -2.3432 C 0 0 0 0 0 3 0 0 0 0 0 0 10.1248 4.1569 -3.5245 C 0 0 0 0 0 3 0 0 0 0 0 0 9.4973 3.8810 -4.7283 C 0 0 0 0 0 3 0 0 0 0 0 0 10.3438 4.1275 -6.2101 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1984 3.4003 -4.7741 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8782 1.1919 -6.7893 Li 0 0 0 0 0 1 0 0 0 0 0 0 2.7523 0.8353 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8133 -0.0067 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5546 1.8734 -5.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1957 0.4841 -4.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8078 2.4820 -2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6073 3.2841 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9026 4.1675 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1425 4.5287 -3.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7443 3.2274 -5.7384 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 18 1 0 4 19 1 0 5 6 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 9 1 0 8 17 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 13 25 1 0 14 15 1 0 14 16 1 0 16 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 26 26 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.931823 0.704410 0.314137 0 VAL=1 M V30 2 C 4.840533 1.328526 -0.734275 0 VAL=3 M V30 3 O 5.615903 2.231592 -1.168117 0 VAL=1 M V30 4 C 3.619914 0.949520 -1.636194 0 M V30 5 S 3.203158 2.210201 -2.876588 0 M V30 6 C 4.122339 1.575587 -4.293708 0 M V30 7 C 5.529137 2.119800 -4.531460 0 VAL=3 M V30 8 O 5.924919 1.990432 -5.726984 0 M V30 9 N 6.199271 2.648039 -3.539792 0 M V30 10 C 7.513867 3.156456 -3.584492 0 VAL=3 M V30 11 C 8.133175 3.449920 -2.367440 0 VAL=3 M V30 12 C 9.426765 3.944368 -2.343199 0 VAL=3 M V30 13 C 10.124779 4.156917 -3.524464 0 VAL=3 M V30 14 C 9.497315 3.881042 -4.728261 0 VAL=3 M V30 15 Cl 10.343800 4.127451 -6.210094 0 M V30 16 C 8.198381 3.400308 -4.774085 0 VAL=3 M V30 17 Li 4.878179 1.191928 -6.789255 0 VAL=1 M V30 18 H 2.752273 0.835329 -1.001489 0 M V30 19 H 3.813306 -0.006744 -2.114491 0 M V30 20 H 3.554622 1.873393 -5.217136 0 M V30 21 H 4.195656 0.484086 -4.269056 0 M V30 22 H 5.807799 2.481975 -2.478489 0 M V30 23 H 7.607320 3.284075 -1.434442 0 M V30 24 H 9.902565 4.167483 -1.393913 0 M V30 25 H 11.142475 4.528718 -3.508048 0 M V30 26 H 7.744253 3.227429 -5.738427 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 18 M V30 6 1 4 19 M V30 7 1 5 6 M V30 8 1 6 7 M V30 9 1 6 20 M V30 10 1 6 21 M V30 11 1 7 8 M V30 12 1 7 9 M V30 13 1 8 17 M V30 14 1 9 10 M V30 15 1 9 22 M V30 16 1 10 11 M V30 17 1 10 16 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 13 25 M V30 24 1 14 15 M V30 25 1 14 16 M V30 26 1 16 26 M V30 END BOND M V30 END CTAB M END [\V3000]

904c863edca65a77e6db7defbf0dbdfe2bd2f505e2b6aeab95f783ea928af08e

[H]C1C([H])C(Cl)C([H])C(N([H])C(O)C([H])([H])SC([H])([H])C23O[K]2O3)C1[H]

[XYZ] 26 K1 H9 C10 S1 N1 Cl1 O3 O 3.247 -0.170 -0.759 C 2.796 0.246 0.330 O 2.897 -0.328 1.431 C 2.148 1.661 0.309 S 3.241 2.862 1.140 C 4.832 2.039 0.879 C 6.070 2.905 0.947 O 7.134 2.346 1.153 N 5.874 4.224 0.739 C 6.833 5.258 0.751 C 6.368 6.560 0.566 C 7.260 7.621 0.581 C 8.616 7.398 0.776 C 9.067 6.098 0.958 Cl 10.749 5.810 1.201 C 8.191 5.021 0.948 K 5.151 -0.676 0.633 H 1.216 1.654 0.875 H 1.959 1.972 -0.722 H 4.853 1.570 -0.119 H 4.974 1.258 1.643 H 4.919 4.509 0.537 H 5.311 6.742 0.414 H 6.895 8.633 0.444 H 9.315 8.225 0.788 H 8.575 4.020 1.087[\XYZ]

[V2000] ChemNLP 3D 26 28 0 0 0 0 0 0 0 0999 V2000 3.2465 -0.1702 -0.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 0.2456 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8969 -0.3281 1.4308 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 1.6609 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2413 2.8622 1.1400 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 2.0394 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0697 2.9053 0.9470 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1341 2.3458 1.1527 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8743 4.2243 0.7389 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8333 5.2575 0.7509 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3676 6.5603 0.5662 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2595 7.6212 0.5813 C 0 0 0 0 0 3 0 0 0 0 0 0 8.6155 7.3980 0.7756 C 0 0 0 0 0 3 0 0 0 0 0 0 9.0669 6.0978 0.9577 C 0 0 0 0 0 3 0 0 0 0 0 0 10.7491 5.8104 1.2012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1905 5.0210 0.9481 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1513 -0.6759 0.6326 K 0 0 0 0 0 3 0 0 0 0 0 0 1.2155 1.6544 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9592 1.9721 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8531 1.5696 -0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9737 1.2578 1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9187 4.5091 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3105 6.7417 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8951 8.6327 0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3147 8.2246 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5755 4.0199 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 2 3 1 0 2 4 1 0 2 17 1 0 3 17 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 13 25 1 0 14 15 1 0 14 16 1 0 16 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 26 28 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.246548 -0.170217 -0.758771 0 M V30 2 C 2.796307 0.245550 0.329721 0 M V30 3 O 2.896939 -0.328116 1.430770 0 M V30 4 C 2.147914 1.660884 0.308603 0 M V30 5 S 3.241280 2.862199 1.139958 0 M V30 6 C 4.832318 2.039377 0.878674 0 M V30 7 C 6.069662 2.905297 0.947019 0 VAL=3 M V30 8 O 7.134101 2.345849 1.152713 0 VAL=1 M V30 9 N 5.874302 4.224288 0.738874 0 M V30 10 C 6.833285 5.257536 0.750854 0 VAL=3 M V30 11 C 6.367582 6.560342 0.566178 0 VAL=3 M V30 12 C 7.259517 7.621186 0.581285 0 VAL=3 M V30 13 C 8.615504 7.397982 0.775566 0 VAL=3 M V30 14 C 9.066915 6.097844 0.957717 0 VAL=3 M V30 15 Cl 10.749053 5.810409 1.201191 0 M V30 16 C 8.190503 5.020977 0.948130 0 VAL=3 M V30 17 K 5.151254 -0.675922 0.632580 0 VAL=3 M V30 18 H 1.215531 1.654404 0.874936 0 M V30 19 H 1.959190 1.972104 -0.722236 0 M V30 20 H 4.853074 1.569630 -0.119119 0 M V30 21 H 4.973726 1.257773 1.643098 0 M V30 22 H 4.918695 4.509072 0.537144 0 M V30 23 H 5.310513 6.741732 0.413722 0 M V30 24 H 6.895117 8.632661 0.443742 0 M V30 25 H 9.314743 8.224609 0.788076 0 M V30 26 H 8.575492 4.019877 1.087187 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 2 17 M V30 6 1 3 17 M V30 7 1 4 5 M V30 8 1 4 18 M V30 9 1 4 19 M V30 10 1 5 6 M V30 11 1 6 7 M V30 12 1 6 20 M V30 13 1 6 21 M V30 14 1 7 8 M V30 15 1 7 9 M V30 16 1 9 10 M V30 17 1 9 22 M V30 18 1 10 11 M V30 19 1 10 16 M V30 20 1 11 12 M V30 21 1 11 23 M V30 22 1 12 13 M V30 23 1 12 24 M V30 24 1 13 14 M V30 25 1 13 25 M V30 26 1 14 15 M V30 27 1 14 16 M V30 28 1 16 26 M V30 END BOND M V30 END CTAB M END [\V3000]

e9bb9e0e8fa384d32fe6b8c5dd42a3ea8f34b80e4b65cd2fdb9f32cea3b25d27

[H]C1C([H])C(Cl)C([H])C(N([H])C2O[K]OC(O)C([H])([H])SC2([H])[H])C1[H]

[XYZ] 26 K1 H9 C10 S1 N1 Cl1 O3 O 3.248 0.034 -0.392 C 2.472 0.812 0.211 O 1.284 1.038 0.016 C 3.145 1.611 1.415 S 3.895 3.156 0.828 C 5.431 2.612 0.009 C 6.455 2.333 1.077 O 6.579 1.193 1.529 N 7.215 3.326 1.597 C 7.349 4.677 1.186 C 6.244 5.492 0.963 C 6.433 6.819 0.600 C 7.711 7.343 0.473 C 8.808 6.529 0.719 Cl 10.403 7.156 0.588 C 8.636 5.199 1.070 K 5.167 -0.455 0.690 H 3.886 0.990 1.957 H 2.368 1.942 2.108 H 5.732 3.411 -0.664 H 5.254 1.688 -0.570 H 7.885 2.989 2.283 H 5.239 5.112 1.101 H 5.572 7.452 0.419 H 7.860 8.381 0.209 H 9.497 4.572 1.252[\XYZ]

[V2000] ChemNLP 3D 26 27 0 0 0 0 0 0 0 0999 V2000 3.2482 0.0339 -0.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 0.8124 0.2114 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2837 1.0375 0.0164 O 0 0 0 0 0 1 0 0 0 0 0 0 3.1452 1.6111 1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 3.1564 0.8284 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4310 2.6119 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 2.3329 1.0773 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5789 1.1934 1.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2148 3.3260 1.5968 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3487 4.6766 1.1858 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2440 5.4925 0.9633 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4330 6.8190 0.5998 C 0 0 0 0 0 3 0 0 0 0 0 0 7.7109 7.3433 0.4735 C 0 0 0 0 0 3 0 0 0 0 0 0 8.8080 6.5291 0.7192 C 0 0 0 0 0 3 0 0 0 0 0 0 10.4025 7.1558 0.5878 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6355 5.1986 1.0702 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1668 -0.4550 0.6904 K 0 0 0 0 0 2 0 0 0 0 0 0 3.8860 0.9903 1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 1.9418 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7322 3.4115 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2544 1.6876 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8855 2.9895 2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2387 5.1124 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5718 7.4523 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8599 8.3814 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4971 4.5721 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 17 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 18 1 0 4 19 1 0 5 6 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 9 1 0 8 17 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 13 25 1 0 14 15 1 0 14 16 1 0 16 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 26 27 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.248239 0.033887 -0.391745 0 M V30 2 C 2.472007 0.812446 0.211449 0 VAL=3 M V30 3 O 1.283736 1.037532 0.016417 0 VAL=1 M V30 4 C 3.145168 1.611136 1.414818 0 M V30 5 S 3.895054 3.156378 0.828443 0 M V30 6 C 5.430957 2.611911 0.008724 0 M V30 7 C 6.454634 2.332922 1.077292 0 VAL=3 M V30 8 O 6.578906 1.193366 1.528913 0 M V30 9 N 7.214774 3.326013 1.596816 0 M V30 10 C 7.348733 4.676577 1.185771 0 VAL=3 M V30 11 C 6.243963 5.492462 0.963312 0 VAL=3 M V30 12 C 6.433019 6.819028 0.599759 0 VAL=3 M V30 13 C 7.710883 7.343273 0.473481 0 VAL=3 M V30 14 C 8.808042 6.529130 0.719216 0 VAL=3 M V30 15 Cl 10.402513 7.155809 0.587770 0 M V30 16 C 8.635531 5.198615 1.070234 0 VAL=3 M V30 17 K 5.166826 -0.455021 0.690392 0 VAL=2 M V30 18 H 3.885954 0.990336 1.957337 0 M V30 19 H 2.368364 1.941840 2.107967 0 M V30 20 H 5.732219 3.411466 -0.663717 0 M V30 21 H 5.254436 1.687649 -0.569629 0 M V30 22 H 7.885496 2.989458 2.283104 0 M V30 23 H 5.238697 5.112407 1.101065 0 M V30 24 H 5.571800 7.452258 0.418792 0 M V30 25 H 7.859882 8.381367 0.209448 0 M V30 26 H 9.497115 4.572087 1.251923 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 17 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 4 5 M V30 6 1 4 18 M V30 7 1 4 19 M V30 8 1 5 6 M V30 9 1 6 7 M V30 10 1 6 20 M V30 11 1 6 21 M V30 12 1 7 8 M V30 13 1 7 9 M V30 14 1 8 17 M V30 15 1 9 10 M V30 16 1 9 22 M V30 17 1 10 11 M V30 18 1 10 16 M V30 19 1 11 12 M V30 20 1 11 23 M V30 21 1 12 13 M V30 22 1 12 24 M V30 23 1 13 14 M V30 24 1 13 25 M V30 25 1 14 15 M V30 26 1 14 16 M V30 27 1 16 26 M V30 END BOND M V30 END CTAB M END [\V3000]

e888d18746a45fdb65e9ae594c203f6aa8475c851574aad1d45153e600177976

[H]C1C([H])C(Cl)C([H])C(N([H])C(O[K])C([H])([H])SC([H])([H])C(O)O)C1[H]

[XYZ] 26 K1 H9 C10 S1 N1 Cl1 O3 O 3.679 3.606 -0.112 C 2.706 2.996 0.432 O 1.620 3.459 0.748 C 2.948 1.489 0.744 S 3.940 0.690 -0.552 C 5.486 0.389 0.329 C 6.311 1.592 0.739 O 7.269 1.394 1.510 N 6.002 2.792 0.234 C 6.782 3.922 0.518 C 8.183 3.867 0.486 C 8.934 5.009 0.745 C 8.307 6.218 1.021 C 6.917 6.274 1.018 Cl 6.132 7.777 1.324 C 6.154 5.144 0.770 K 9.103 2.257 2.626 H 1.990 0.976 0.829 H 3.460 1.424 1.706 H 6.108 -0.187 -0.364 H 5.337 -0.233 1.218 H 4.911 3.050 -0.024 H 8.695 2.938 0.214 H 10.025 4.966 0.679 H 8.887 7.113 1.213 H 5.073 5.217 0.760[\XYZ]

[V2000] ChemNLP 3D 26 26 0 0 0 0 0 0 0 0999 V2000 3.6794 3.6061 -0.1119 O 0 0 0 0 0 1 0 0 0 0 0 0 2.7065 2.9964 0.4317 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6201 3.4593 0.7476 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9483 1.4887 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9395 0.6899 -0.5516 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4863 0.3887 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3113 1.5919 0.7392 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2689 1.3943 1.5098 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0016 2.7921 0.2341 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7817 3.9216 0.5183 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1825 3.8674 0.4857 C 0 0 0 0 0 3 0 0 0 0 0 0 8.9340 5.0092 0.7450 C 0 0 0 0 0 3 0 0 0 0 0 0 8.3069 6.2183 1.0214 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9168 6.2739 1.0180 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1321 7.7766 1.3241 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1536 5.1436 0.7703 C 0 0 0 0 0 3 0 0 0 0 0 0 9.1035 2.2574 2.6262 K 0 0 0 0 0 1 0 0 0 0 0 0 1.9895 0.9757 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4596 1.4236 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1076 -0.1865 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3368 -0.2334 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9114 3.0500 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6952 2.9377 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0246 4.9665 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8872 7.1126 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0729 5.2174 0.7601 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 18 1 0 4 19 1 0 5 6 1 0 6 7 1 0 6 20 1 0 6 21 1 0 7 8 1 0 7 9 1 0 8 17 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 16 1 0 11 12 1 0 11 23 1 0 12 13 1 0 12 24 1 0 13 14 1 0 13 25 1 0 14 15 1 0 14 16 1 0 16 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 26 26 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.679426 3.606092 -0.111915 0 VAL=1 M V30 2 C 2.706478 2.996424 0.431732 0 VAL=3 M V30 3 O 1.620097 3.459330 0.747639 0 VAL=1 M V30 4 C 2.948302 1.488746 0.743883 0 M V30 5 S 3.939548 0.689881 -0.551574 0 M V30 6 C 5.486262 0.388669 0.329218 0 M V30 7 C 6.311315 1.591895 0.739200 0 VAL=3 M V30 8 O 7.268916 1.394331 1.509758 0 M V30 9 N 6.001596 2.792092 0.234056 0 M V30 10 C 6.781655 3.921630 0.518316 0 VAL=3 M V30 11 C 8.182549 3.867423 0.485735 0 VAL=3 M V30 12 C 8.933998 5.009215 0.744996 0 VAL=3 M V30 13 C 8.306926 6.218264 1.021363 0 VAL=3 M V30 14 C 6.916822 6.273859 1.017974 0 VAL=3 M V30 15 Cl 6.132054 7.776585 1.324146 0 M V30 16 C 6.153573 5.143614 0.770300 0 VAL=3 M V30 17 K 9.103469 2.257414 2.626235 0 VAL=1 M V30 18 H 1.989519 0.975711 0.829409 0 M V30 19 H 3.459556 1.423585 1.706075 0 M V30 20 H 6.107553 -0.186528 -0.364428 0 M V30 21 H 5.336770 -0.233445 1.217609 0 M V30 22 H 4.911425 3.049999 -0.023556 0 M V30 23 H 8.695240 2.937689 0.213706 0 M V30 24 H 10.024561 4.966479 0.679366 0 M V30 25 H 8.887152 7.112606 1.212714 0 M V30 26 H 5.072853 5.217396 0.760114 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 18 M V30 6 1 4 19 M V30 7 1 5 6 M V30 8 1 6 7 M V30 9 1 6 20 M V30 10 1 6 21 M V30 11 1 7 8 M V30 12 1 7 9 M V30 13 1 8 17 M V30 14 1 9 10 M V30 15 1 9 22 M V30 16 1 10 11 M V30 17 1 10 16 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 13 25 M V30 24 1 14 15 M V30 25 1 14 16 M V30 26 1 16 26 M V30 END BOND M V30 END CTAB M END [\V3000]