Datasets:

kjappelbaum

/

chemnlp-orbnet-denali

like 0

a8bff34327c49e71b74e5522568bd6fce346a517e2da04339763fc5ca8a6a597

[H]OC1([H])C2([H])OP3(O[H])O[K]OC4(O[K]4O3)C([H])([H])OC1([H])C([H])([H])C(C13O[K]1O3)C2[H]

[XYZ] 33 K3 P1 H10 C9 O10 O 5.247 1.212 2.732 C 4.480 0.248 2.600 O 3.526 0.153 1.780 C 4.784 -1.050 3.429 O 5.763 -1.803 2.697 C 5.325 -2.363 1.470 C 4.450 -3.593 1.715 C 4.434 -4.571 0.564 C 3.330 -5.645 0.624 O 2.207 -5.224 0.996 O 3.600 -6.811 0.278 C 5.242 -4.489 -0.489 C 6.102 -3.264 -0.723 O 5.227 -2.335 -1.342 P 5.148 -0.946 -2.280 O 3.678 -0.812 -2.517 O 5.899 0.167 -1.622 O 5.993 -1.319 -3.609 C 6.572 -2.692 0.634 O 7.381 -3.659 1.251 K 2.895 -1.287 -0.196 K 6.056 0.510 0.641 K 1.716 -7.498 1.511 H 3.857 -1.643 3.565 H 5.236 -0.820 4.403 H 4.760 -1.585 0.907 H 3.413 -3.272 1.920 H 4.820 -4.120 2.605 H 5.209 -5.232 -1.281 H 6.975 -3.484 -1.365 H 5.768 -1.848 -4.379 H 7.149 -1.744 0.467 H 7.639 -3.357 2.134[\XYZ]

[V2000] ChemNLP 3D 33 38 0 0 0 0 0 0 0 0999 V2000 5.2470 1.2121 2.7323 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4800 0.2484 2.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 0.1529 1.7801 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7835 -1.0497 3.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7632 -1.8027 2.6974 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3249 -2.3630 1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 -3.5935 1.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 -4.5708 0.5645 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3303 -5.6454 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2075 -5.2240 0.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6003 -6.8114 0.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 -4.4887 -0.4892 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1023 -3.2640 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 -2.3353 -1.3415 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1477 -0.9455 -2.2798 P 0 0 0 0 0 4 0 0 0 0 0 0 3.6780 -0.8122 -2.5174 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8990 0.1665 -1.6221 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9933 -1.3195 -3.6092 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5720 -2.6924 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3815 -3.6590 1.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8953 -1.2870 -0.1958 K 0 0 0 0 0 2 0 0 0 0 0 0 6.0563 0.5098 0.6406 K 0 0 0 0 0 3 0 0 0 0 0 0 1.7161 -7.4984 1.5108 K 0 0 0 0 0 3 0 0 0 0 0 0 3.8567 -1.6434 3.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2356 -0.8199 4.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7601 -1.5851 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 -3.2722 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8196 -4.1202 2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2093 -5.2320 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9746 -3.4842 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7677 -1.8481 -4.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1486 -1.7441 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6394 -3.3570 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 2 3 1 0 2 4 1 0 2 22 1 0 3 21 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 6 7 1 0 6 19 1 0 6 26 1 0 7 8 1 0 7 27 1 0 7 28 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 1 0 9 23 1 0 10 23 1 0 11 23 1 0 12 13 1 0 12 29 1 0 13 14 1 0 13 19 1 0 13 30 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 16 21 1 0 17 22 1 0 18 31 1 0 19 20 1 0 19 32 1 0 20 33 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 38 0 0 0 M V30 BEGIN ATOM M V30 1 O 5.247028 1.212062 2.732313 0 M V30 2 C 4.480014 0.248387 2.600005 0 M V30 3 O 3.525858 0.152904 1.780147 0 M V30 4 C 4.783541 -1.049670 3.428571 0 M V30 5 O 5.763159 -1.802750 2.697363 0 M V30 6 C 5.324893 -2.363016 1.470455 0 M V30 7 C 4.449600 -3.593485 1.715383 0 M V30 8 C 4.433998 -4.570764 0.564498 0 VAL=3 M V30 9 C 3.330269 -5.645372 0.624191 0 M V30 10 O 2.207469 -5.223983 0.996033 0 M V30 11 O 3.600275 -6.811372 0.278022 0 M V30 12 C 5.242361 -4.488734 -0.489203 0 VAL=3 M V30 13 C 6.102309 -3.264040 -0.723233 0 M V30 14 O 5.227273 -2.335319 -1.341546 0 M V30 15 P 5.147660 -0.945530 -2.279784 0 VAL=4 M V30 16 O 3.678045 -0.812239 -2.517377 0 M V30 17 O 5.899006 0.166512 -1.622098 0 M V30 18 O 5.993322 -1.319472 -3.609197 0 M V30 19 C 6.571954 -2.692391 0.634100 0 M V30 20 O 7.381471 -3.659015 1.251026 0 M V30 21 K 2.895315 -1.286982 -0.195763 0 VAL=2 M V30 22 K 6.056270 0.509806 0.640555 0 VAL=3 M V30 23 K 1.716058 -7.498362 1.510812 0 VAL=3 M V30 24 H 3.856662 -1.643385 3.565393 0 M V30 25 H 5.235557 -0.819917 4.402818 0 M V30 26 H 4.760144 -1.585078 0.907092 0 M V30 27 H 3.413384 -3.272189 1.919540 0 M V30 28 H 4.819573 -4.120232 2.604612 0 M V30 29 H 5.209344 -5.232031 -1.280993 0 M V30 30 H 6.974628 -3.484249 -1.364610 0 M V30 31 H 5.767740 -1.848131 -4.379329 0 M V30 32 H 7.148553 -1.744122 0.466887 0 M V30 33 H 7.639424 -3.356963 2.133800 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 2 22 M V30 6 1 3 21 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 6 7 M V30 12 1 6 19 M V30 13 1 6 26 M V30 14 1 7 8 M V30 15 1 7 27 M V30 16 1 7 28 M V30 17 1 8 9 M V30 18 1 8 12 M V30 19 1 9 10 M V30 20 1 9 11 M V30 21 1 9 23 M V30 22 1 10 23 M V30 23 1 11 23 M V30 24 1 12 13 M V30 25 1 12 29 M V30 26 1 13 14 M V30 27 1 13 19 M V30 28 1 13 30 M V30 29 1 14 15 M V30 30 1 15 16 M V30 31 1 15 17 M V30 32 1 15 18 M V30 33 1 16 21 M V30 34 1 17 22 M V30 35 1 18 31 M V30 36 1 19 20 M V30 37 1 19 32 M V30 38 1 20 33 M V30 END BOND M V30 END CTAB M END [\V3000]

3b6e6bc364ef10004586415b27cbf03af458b0566aa90ef798ef360c04f441ce

[H]OC1([H])C2([H])OP3(O[H])O[K]4O([K])C(O)C(C2[H])C([H])([H])C1([H])OC([H])([H])C1O[K](O1)O43

[XYZ] 33 K3 P1 H10 C9 O10 O 3.976 0.568 2.040 C 4.820 -0.141 2.611 O 6.049 0.018 2.656 C 4.239 -1.411 3.339 O 4.969 -2.596 3.044 C 4.978 -2.994 1.693 C 5.147 -4.522 1.627 C 4.711 -4.874 0.230 C 3.298 -5.538 0.159 O 2.439 -4.666 0.486 O 3.134 -6.709 -0.124 C 5.258 -4.178 -0.766 C 6.295 -3.100 -0.530 O 6.241 -2.145 -1.569 P 4.930 -1.290 -2.167 O 4.088 -2.168 -3.030 O 4.238 -0.595 -1.027 O 5.757 -0.178 -2.989 C 6.118 -2.371 0.840 O 7.335 -2.458 1.534 K 2.730 -2.661 -0.931 K 5.760 0.780 0.284 K 2.546 -3.842 2.735 H 3.165 -1.545 3.030 H 4.282 -1.271 4.425 H 3.992 -2.722 1.225 H 4.523 -5.018 2.395 H 6.198 -4.768 1.810 H 4.928 -4.311 -1.803 H 7.308 -3.524 -0.544 H 6.119 -0.326 -3.867 H 5.874 -1.317 0.627 H 7.278 -1.944 2.368[\XYZ]

[V2000] ChemNLP 3D 33 37 0 0 0 0 0 0 0 0999 V2000 3.9755 0.5677 2.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 -0.1406 2.6112 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0487 0.0183 2.6558 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2385 -1.4112 3.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9692 -2.5964 3.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 -2.9945 1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1472 -4.5225 1.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7114 -4.8741 0.2303 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2984 -5.5379 0.1592 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4392 -4.6658 0.4856 O 0 0 0 0 0 3 0 0 0 0 0 0 3.1342 -6.7089 -0.1242 O 0 0 0 0 0 1 0 0 0 0 0 0 5.2577 -4.1785 -0.7660 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2950 -3.1001 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2414 -2.1446 -1.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9303 -1.2899 -2.1667 P 0 0 0 0 0 4 0 0 0 0 0 0 4.0883 -2.1680 -3.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2382 -0.5946 -1.0266 O 0 0 0 0 0 3 0 0 0 0 0 0 5.7574 -0.1780 -2.9894 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1176 -2.3714 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3347 -2.4585 1.5336 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 -2.6611 -0.9315 K 0 0 0 0 0 3 0 0 0 0 0 0 5.7597 0.7795 0.2844 K 0 0 0 0 0 3 0 0 0 0 0 0 2.5464 -3.8416 2.7348 K 0 0 0 0 0 1 0 0 0 0 0 0 3.1647 -1.5454 3.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 -1.2715 4.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 -2.7221 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5228 -5.0180 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1979 -4.7679 1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9281 -4.3112 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3084 -3.5239 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1188 -0.3260 -3.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8737 -1.3166 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2778 -1.9438 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 2 3 1 0 2 4 1 0 3 22 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 6 7 1 0 6 19 1 0 6 26 1 0 7 8 1 0 7 27 1 0 7 28 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 1 0 10 21 1 0 10 23 1 0 12 13 1 0 12 29 1 0 13 14 1 0 13 19 1 0 13 30 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 16 21 1 0 17 21 1 0 17 22 1 0 18 31 1 0 19 20 1 0 19 32 1 0 20 33 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 37 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.975504 0.567690 2.040347 0 M V30 2 C 4.819780 -0.140631 2.611156 0 VAL=3 M V30 3 O 6.048733 0.018319 2.655820 0 M V30 4 C 4.238537 -1.411231 3.338696 0 M V30 5 O 4.969182 -2.596442 3.044313 0 M V30 6 C 4.978080 -2.994471 1.693191 0 M V30 7 C 5.147158 -4.522465 1.626915 0 M V30 8 C 4.711446 -4.874131 0.230314 0 VAL=3 M V30 9 C 3.298421 -5.537871 0.159177 0 VAL=3 M V30 10 O 2.439176 -4.665836 0.485617 0 VAL=3 M V30 11 O 3.134220 -6.708913 -0.124207 0 VAL=1 M V30 12 C 5.257705 -4.178452 -0.765964 0 VAL=3 M V30 13 C 6.295001 -3.100127 -0.529989 0 M V30 14 O 6.241413 -2.144598 -1.569043 0 M V30 15 P 4.930331 -1.289906 -2.166716 0 VAL=4 M V30 16 O 4.088267 -2.168036 -3.029704 0 M V30 17 O 4.238174 -0.594638 -1.026621 0 VAL=3 M V30 18 O 5.757408 -0.177965 -2.989426 0 M V30 19 C 6.117584 -2.371441 0.840146 0 M V30 20 O 7.334650 -2.458489 1.533593 0 M V30 21 K 2.730199 -2.661112 -0.931478 0 VAL=3 M V30 22 K 5.759733 0.779541 0.284367 0 VAL=3 M V30 23 K 2.546445 -3.841618 2.734766 0 VAL=1 M V30 24 H 3.164697 -1.545441 3.029683 0 M V30 25 H 4.282183 -1.271495 4.425203 0 M V30 26 H 3.992088 -2.722062 1.225244 0 M V30 27 H 4.522807 -5.017976 2.395269 0 M V30 28 H 6.197877 -4.767927 1.809944 0 M V30 29 H 4.928069 -4.311174 -1.802612 0 M V30 30 H 7.308394 -3.523851 -0.544052 0 M V30 31 H 6.118850 -0.325977 -3.866885 0 M V30 32 H 5.873689 -1.316647 0.627471 0 M V30 33 H 7.277797 -1.943779 2.368329 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 3 22 M V30 6 1 4 5 M V30 7 1 4 24 M V30 8 1 4 25 M V30 9 1 5 6 M V30 10 1 6 7 M V30 11 1 6 19 M V30 12 1 6 26 M V30 13 1 7 8 M V30 14 1 7 27 M V30 15 1 7 28 M V30 16 1 8 9 M V30 17 1 8 12 M V30 18 1 9 10 M V30 19 1 9 11 M V30 20 1 10 21 M V30 21 1 10 23 M V30 22 1 12 13 M V30 23 1 12 29 M V30 24 1 13 14 M V30 25 1 13 19 M V30 26 1 13 30 M V30 27 1 14 15 M V30 28 1 15 16 M V30 29 1 15 17 M V30 30 1 15 18 M V30 31 1 16 21 M V30 32 1 17 21 M V30 33 1 17 22 M V30 34 1 18 31 M V30 35 1 19 20 M V30 36 1 19 32 M V30 37 1 20 33 M V30 END BOND M V30 END CTAB M END [\V3000]

91d6e7b7319f81c4d8b184ba244ad011d268ebb848d424fbefa27b08ad1bb396

[H]OC1([H])C([H])(OP(O)(O)O[H])C([H])C2C(O[Li])O[Li]OC(O[Li])C([H])([H])OC1([H])C2([H])[H]

[XYZ] 33 Li3 P1 H10 C9 O10 O 3.816 1.256 0.479 C 4.569 0.366 0.037 O 4.196 -0.733 -0.417 C 6.087 0.701 0.008 O 6.546 0.953 -1.318 C 5.590 1.371 -2.266 C 5.227 0.247 -3.249 C 4.002 0.707 -3.984 C 2.776 -0.209 -3.990 O 1.713 0.276 -4.434 O 2.895 -1.313 -3.418 C 3.872 1.992 -4.316 C 4.756 3.110 -3.813 O 4.001 3.826 -2.838 P 2.413 3.758 -2.399 O 1.562 4.467 -3.377 O 2.036 2.326 -2.050 O 2.543 4.465 -0.937 C 6.032 2.584 -3.113 O 6.943 2.244 -4.137 Li 3.573 -1.501 -1.828 Li 2.857 2.397 -0.404 Li 1.393 1.818 -3.691 H 6.664 -0.147 0.392 H 6.263 1.588 0.638 H 4.673 1.702 -1.739 H 5.042 -0.688 -2.702 H 6.061 0.078 -3.937 H 2.951 2.337 -4.801 H 5.040 3.807 -4.619 H 2.546 5.429 -0.863 H 6.442 3.380 -2.473 H 7.866 2.339 -3.863[\XYZ]

[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 3.8155 1.2559 0.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5695 0.3661 0.0371 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1965 -0.7333 -0.4172 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0866 0.7008 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5461 0.9534 -1.3184 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5901 1.3712 -2.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2271 0.2468 -3.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 0.7067 -3.9835 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7755 -0.2092 -3.9901 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7131 0.2759 -4.4343 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8947 -1.3129 -3.4183 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 1.9922 -4.3159 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7559 3.1101 -3.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0012 3.8264 -2.8378 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 3.7582 -2.3988 P 0 0 0 0 0 4 0 0 0 0 0 0 1.5624 4.4670 -3.3765 O 0 0 0 0 0 1 0 0 0 0 0 0 2.0364 2.3262 -2.0497 O 0 0 0 0 0 1 0 0 0 0 0 0 2.5432 4.4654 -0.9366 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0319 2.5838 -3.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9428 2.2437 -4.1368 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 -1.5009 -1.8277 Li 0 0 0 0 0 2 0 0 0 0 0 0 2.8574 2.3970 -0.4039 Li 0 0 0 0 0 1 0 0 0 0 0 0 1.3933 1.8176 -3.6911 Li 0 0 0 0 0 1 0 0 0 0 0 0 6.6639 -0.1466 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 1.5878 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6727 1.7015 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 -0.6881 -2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0606 0.0781 -3.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 2.3370 -4.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0398 3.8069 -4.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 5.4291 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4422 3.3796 -2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8659 2.3388 -3.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 2 3 1 0 2 4 1 0 3 21 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 6 7 1 0 6 19 1 0 6 26 1 0 7 8 1 0 7 27 1 0 7 28 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 1 0 10 23 1 0 11 21 1 0 12 13 1 0 12 29 1 0 13 14 1 0 13 19 1 0 13 30 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 31 1 0 19 20 1 0 19 32 1 0 20 33 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.815507 1.255907 0.479358 0 M V30 2 C 4.569452 0.366058 0.037077 0 VAL=3 M V30 3 O 4.196455 -0.733313 -0.417180 0 M V30 4 C 6.086614 0.700801 0.007885 0 M V30 5 O 6.546103 0.953445 -1.318351 0 M V30 6 C 5.590107 1.371186 -2.266160 0 M V30 7 C 5.227072 0.246827 -3.249051 0 M V30 8 C 4.002226 0.706702 -3.983547 0 VAL=3 M V30 9 C 2.775517 -0.209202 -3.990140 0 VAL=3 M V30 10 O 1.713080 0.275902 -4.434299 0 M V30 11 O 2.894704 -1.312866 -3.418303 0 M V30 12 C 3.871975 1.992187 -4.315899 0 VAL=3 M V30 13 C 4.755940 3.110092 -3.812612 0 M V30 14 O 4.001224 3.826416 -2.837772 0 M V30 15 P 2.412783 3.758197 -2.398764 0 VAL=4 M V30 16 O 1.562408 4.466959 -3.376516 0 VAL=1 M V30 17 O 2.036375 2.326186 -2.049743 0 VAL=1 M V30 18 O 2.543170 4.465403 -0.936560 0 M V30 19 C 6.031926 2.583758 -3.113298 0 M V30 20 O 6.942752 2.243702 -4.136826 0 M V30 21 Li 3.572606 -1.500943 -1.827709 0 VAL=2 M V30 22 Li 2.857442 2.397032 -0.403866 0 VAL=1 M V30 23 Li 1.393257 1.817602 -3.691082 0 VAL=1 M V30 24 H 6.663930 -0.146590 0.392417 0 M V30 25 H 6.263330 1.587819 0.637660 0 M V30 26 H 4.672722 1.701530 -1.739464 0 M V30 27 H 5.042088 -0.688077 -2.702500 0 M V30 28 H 6.060568 0.078141 -3.937340 0 M V30 29 H 2.951035 2.337006 -4.801298 0 M V30 30 H 5.039778 3.806930 -4.618741 0 M V30 31 H 2.546015 5.429121 -0.862650 0 M V30 32 H 6.442167 3.379610 -2.473345 0 M V30 33 H 7.865872 2.338772 -3.862982 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 3 21 M V30 6 1 4 5 M V30 7 1 4 24 M V30 8 1 4 25 M V30 9 1 5 6 M V30 10 1 6 7 M V30 11 1 6 19 M V30 12 1 6 26 M V30 13 1 7 8 M V30 14 1 7 27 M V30 15 1 7 28 M V30 16 1 8 9 M V30 17 1 8 12 M V30 18 1 9 10 M V30 19 1 9 11 M V30 20 1 10 23 M V30 21 1 11 21 M V30 22 1 12 13 M V30 23 1 12 29 M V30 24 1 13 14 M V30 25 1 13 19 M V30 26 1 13 30 M V30 27 1 14 15 M V30 28 1 15 16 M V30 29 1 15 17 M V30 30 1 15 18 M V30 31 1 18 31 M V30 32 1 19 20 M V30 33 1 19 32 M V30 34 1 20 33 M V30 END BOND M V30 END CTAB M END [\V3000]

3551765cea055323c503e41bfec7a030dc4f9f2a6083ee27a9d7f7add80b44bc

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

[XYZ] 33 Li3 P1 H10 C9 O10 O 4.778 -0.529 1.420 C 4.666 0.181 0.440 O 3.587 0.457 -0.199 C 5.928 1.002 -0.015 O 6.312 0.895 -1.375 C 5.423 1.344 -2.362 C 5.245 0.262 -3.438 C 4.120 0.702 -4.325 C 2.803 -0.048 -4.280 O 1.911 0.196 -5.116 O 2.609 -0.667 -3.202 C 4.031 1.981 -4.700 C 4.775 3.106 -4.028 O 3.763 3.807 -3.306 P 2.555 3.439 -2.266 O 1.936 2.089 -2.548 O 3.061 3.658 -0.869 O 1.454 4.518 -2.663 C 5.873 2.646 -3.050 O 7.061 2.468 -3.786 Li 2.593 0.282 -1.687 Li 3.813 2.228 -0.260 Li 1.101 1.091 -3.838 H 6.790 0.663 0.561 H 5.702 2.069 0.237 H 4.429 1.553 -1.920 H 5.042 -0.710 -2.975 H 6.179 0.175 -4.010 H 3.180 2.315 -5.298 H 5.192 3.832 -4.736 H 1.509 5.473 -2.602 H 6.000 3.437 -2.278 H 7.795 2.233 -3.197[\XYZ]

[V2000] ChemNLP 3D 33 32 0 0 0 0 0 0 0 0999 V2000 4.7784 -0.5293 1.4200 O 0 0 0 0 0 1 0 0 0 0 0 0 4.6661 0.1812 0.4398 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5868 0.4572 -0.1993 O 0 0 0 0 0 1 0 0 0 0 0 0 5.9283 1.0021 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3118 0.8953 -1.3752 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4228 1.3441 -2.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2451 0.2620 -3.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1202 0.7015 -4.3249 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8033 -0.0478 -4.2797 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9113 0.1965 -5.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6094 -0.6670 -3.2023 O 0 0 0 0 0 1 0 0 0 0 0 0 4.0310 1.9807 -4.7001 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7752 3.1059 -4.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7626 3.8066 -3.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 3.4392 -2.2660 P 0 0 0 0 0 4 0 0 0 0 0 0 1.9359 2.0891 -2.5476 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0605 3.6579 -0.8693 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4537 4.5181 -2.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8727 2.6457 -3.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0615 2.4681 -3.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5932 0.2817 -1.6866 Li 0 0 0 0 0 15 0 0 0 0 0 0 3.8128 2.2284 -0.2595 Li 0 0 0 0 0 1 0 0 0 0 0 0 1.1013 1.0909 -3.8380 Li 0 0 0 0 0 1 0 0 0 0 0 0 6.7901 0.6628 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7017 2.0691 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 1.5527 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 -0.7100 -2.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1788 0.1754 -4.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1799 2.3146 -5.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1918 3.8317 -4.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 5.4727 -2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9997 3.4365 -2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7945 2.2326 -3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 6 7 1 0 6 19 1 0 6 26 1 0 7 8 1 0 7 27 1 0 7 28 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 1 0 10 23 1 0 12 13 1 0 12 29 1 0 13 14 1 0 13 19 1 0 13 30 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 17 22 1 0 18 31 1 0 19 20 1 0 19 32 1 0 20 33 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 32 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.778399 -0.529344 1.420042 0 VAL=1 M V30 2 C 4.666099 0.181187 0.439849 0 VAL=3 M V30 3 O 3.586787 0.457186 -0.199294 0 VAL=1 M V30 4 C 5.928310 1.002114 -0.015185 0 M V30 5 O 6.311779 0.895270 -1.375235 0 M V30 6 C 5.422849 1.344084 -2.362405 0 M V30 7 C 5.245060 0.261985 -3.437733 0 M V30 8 C 4.120205 0.701525 -4.324877 0 VAL=3 M V30 9 C 2.803319 -0.047834 -4.279740 0 VAL=3 M V30 10 O 1.911302 0.196480 -5.116019 0 M V30 11 O 2.609360 -0.667028 -3.202276 0 VAL=1 M V30 12 C 4.030970 1.980662 -4.700064 0 VAL=3 M V30 13 C 4.775182 3.105936 -4.028344 0 M V30 14 O 3.762582 3.806612 -3.305976 0 M V30 15 P 2.554931 3.439190 -2.266049 0 VAL=4 M V30 16 O 1.935865 2.089119 -2.547626 0 VAL=1 M V30 17 O 3.060535 3.657922 -0.869337 0 M V30 18 O 1.453721 4.518117 -2.662994 0 M V30 19 C 5.872674 2.645735 -3.049970 0 M V30 20 O 7.061464 2.468142 -3.785890 0 M V30 21 Li 2.593249 0.281655 -1.686650 0 VAL=-1 M V30 22 Li 3.812792 2.228394 -0.259542 0 VAL=1 M V30 23 Li 1.101261 1.090933 -3.838045 0 VAL=1 M V30 24 H 6.790142 0.662792 0.560519 0 M V30 25 H 5.701726 2.069072 0.236748 0 M V30 26 H 4.428899 1.552678 -1.919553 0 M V30 27 H 5.041960 -0.710008 -2.974502 0 M V30 28 H 6.178821 0.175363 -4.009552 0 M V30 29 H 3.179852 2.314578 -5.298219 0 M V30 30 H 5.191827 3.831652 -4.735554 0 M V30 31 H 1.508662 5.472704 -2.601725 0 M V30 32 H 5.999697 3.436535 -2.277836 0 M V30 33 H 7.794544 2.232559 -3.197240 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 24 M V30 6 1 4 25 M V30 7 1 5 6 M V30 8 1 6 7 M V30 9 1 6 19 M V30 10 1 6 26 M V30 11 1 7 8 M V30 12 1 7 27 M V30 13 1 7 28 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 10 23 M V30 19 1 12 13 M V30 20 1 12 29 M V30 21 1 13 14 M V30 22 1 13 19 M V30 23 1 13 30 M V30 24 1 14 15 M V30 25 1 15 16 M V30 26 1 15 17 M V30 27 1 15 18 M V30 28 1 17 22 M V30 29 1 18 31 M V30 30 1 19 20 M V30 31 1 19 32 M V30 32 1 20 33 M V30 END BOND M V30 END CTAB M END [\V3000]

af4425658cc7379108d8ca590d8d371666addfa7fa81960b942aa88cb2a08bfd

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

[XYZ] 33 Li3 P1 H10 C9 O10 O 4.441 0.291 0.841 C 5.451 0.882 0.403 O 5.557 2.124 0.373 C 6.558 0.010 -0.242 O 6.678 0.262 -1.642 C 5.587 0.862 -2.313 C 5.165 0.033 -3.534 C 4.143 0.780 -4.343 C 2.805 0.174 -4.701 O 2.197 0.521 -5.728 O 2.246 -0.404 -3.731 C 4.117 2.113 -4.422 C 4.774 2.990 -3.401 O 3.741 3.241 -2.418 P 2.281 2.683 -2.063 O 1.761 3.553 -0.960 O 1.302 2.604 -3.234 O 2.503 1.194 -1.465 C 5.969 2.298 -2.730 O 6.999 2.306 -3.695 Li 3.739 1.754 -0.102 Li 0.284 3.798 -2.048 Li 1.102 1.041 -4.296 H 6.315 -1.050 -0.075 H 7.528 0.234 0.218 H 4.722 0.935 -1.632 H 4.773 -0.937 -3.218 H 6.043 -0.150 -4.160 H 3.358 2.609 -5.028 H 5.079 3.967 -3.795 H 2.284 0.410 -2.010 H 6.273 2.865 -1.832 H 7.802 1.894 -3.341[\XYZ]

[V2000] ChemNLP 3D 33 30 0 0 0 0 0 0 0 0999 V2000 4.4409 0.2907 0.8408 O 0 0 0 0 0 1 0 0 0 0 0 0 5.4507 0.8816 0.4034 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5568 2.1244 0.3727 O 0 0 0 0 0 1 0 0 0 0 0 0 6.5576 0.0098 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6780 0.2619 -1.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5867 0.8621 -2.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 0.0327 -3.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1432 0.7797 -4.3429 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8049 0.1742 -4.7014 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1967 0.5209 -5.7285 O 0 0 0 0 0 1 0 0 0 0 0 0 2.2457 -0.4043 -3.7315 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1169 2.1130 -4.4220 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7742 2.9895 -3.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7409 3.2407 -2.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 2.6828 -2.0626 P 0 0 0 0 0 4 0 0 0 0 0 0 1.7614 3.5532 -0.9601 O 0 0 0 0 0 1 0 0 0 0 0 0 1.3023 2.6036 -3.2343 O 0 0 0 0 0 1 0 0 0 0 0 0 2.5027 1.1936 -1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9689 2.2982 -2.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9988 2.3064 -3.6952 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7394 1.7544 -0.1021 Li 0 0 0 0 0 15 0 0 0 0 0 0 0.2837 3.7983 -2.0480 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.1025 1.0406 -4.2963 Li 0 0 0 0 0 15 0 0 0 0 0 0 6.3146 -1.0504 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5278 0.2343 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7222 0.9347 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7731 -0.9375 -3.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0435 -0.1503 -4.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 2.6087 -5.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0794 3.9673 -3.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 0.4100 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 2.8653 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8016 1.8941 -3.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 6 7 1 0 6 19 1 0 6 26 1 0 7 8 1 0 7 27 1 0 7 28 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 1 0 12 13 1 0 12 29 1 0 13 14 1 0 13 19 1 0 13 30 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 31 1 0 19 20 1 0 19 32 1 0 20 33 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 30 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.440899 0.290720 0.840786 0 VAL=1 M V30 2 C 5.450667 0.881606 0.403443 0 VAL=3 M V30 3 O 5.556783 2.124376 0.372713 0 VAL=1 M V30 4 C 6.557626 0.009765 -0.242408 0 M V30 5 O 6.678046 0.261938 -1.641981 0 M V30 6 C 5.586677 0.862076 -2.312956 0 M V30 7 C 5.164567 0.032734 -3.534111 0 M V30 8 C 4.143227 0.779720 -4.342909 0 VAL=3 M V30 9 C 2.804856 0.174172 -4.701442 0 VAL=3 M V30 10 O 2.196661 0.520863 -5.728465 0 VAL=1 M V30 11 O 2.245687 -0.404277 -3.731461 0 VAL=1 M V30 12 C 4.116857 2.113025 -4.422011 0 VAL=3 M V30 13 C 4.774209 2.989514 -3.400892 0 M V30 14 O 3.740909 3.240678 -2.418045 0 M V30 15 P 2.281269 2.682750 -2.062568 0 VAL=4 M V30 16 O 1.761378 3.553239 -0.960112 0 VAL=1 M V30 17 O 1.302290 2.603570 -3.234319 0 VAL=1 M V30 18 O 2.502673 1.193575 -1.465180 0 M V30 19 C 5.968938 2.298241 -2.729763 0 M V30 20 O 6.998850 2.306371 -3.695193 0 M V30 21 Li 3.739444 1.754444 -0.102142 0 VAL=-1 M V30 22 Li 0.283732 3.798313 -2.048040 0 VAL=-1 M V30 23 Li 1.102453 1.040623 -4.296305 0 VAL=-1 M V30 24 H 6.314625 -1.050408 -0.075038 0 M V30 25 H 7.527821 0.234299 0.217709 0 M V30 26 H 4.722210 0.934730 -1.632414 0 M V30 27 H 4.773144 -0.937492 -3.217738 0 M V30 28 H 6.043492 -0.150345 -4.160351 0 M V30 29 H 3.358432 2.608677 -5.028373 0 M V30 30 H 5.079379 3.967267 -3.795156 0 M V30 31 H 2.283934 0.409970 -2.010011 0 M V30 32 H 6.273110 2.865276 -1.831816 0 M V30 33 H 7.801633 1.894115 -3.340534 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 4 5 M V30 5 1 4 24 M V30 6 1 4 25 M V30 7 1 5 6 M V30 8 1 6 7 M V30 9 1 6 19 M V30 10 1 6 26 M V30 11 1 7 8 M V30 12 1 7 27 M V30 13 1 7 28 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 12 13 M V30 19 1 12 29 M V30 20 1 13 14 M V30 21 1 13 19 M V30 22 1 13 30 M V30 23 1 14 15 M V30 24 1 15 16 M V30 25 1 15 17 M V30 26 1 15 18 M V30 27 1 18 31 M V30 28 1 19 20 M V30 29 1 19 32 M V30 30 1 20 33 M V30 END BOND M V30 END CTAB M END [\V3000]

cc94ae32a0927e2847476f7e045964e1133bb3fb14847d801c79dad43848a156

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

[XYZ] 33 Li3 P1 H10 C9 O10 O 6.440 -1.428 -1.316 C 6.633 -0.825 -0.210 O 6.738 -1.338 0.893 C 6.800 0.746 -0.298 O 5.576 1.459 -0.073 C 4.689 1.713 -1.132 C 4.576 0.548 -2.098 C 3.760 0.841 -3.303 C 3.301 -0.418 -4.046 O 2.236 -0.307 -4.693 O 4.003 -1.431 -3.880 C 3.533 2.074 -3.742 C 3.874 3.287 -2.911 O 2.727 3.681 -2.170 P 1.200 3.835 -2.889 O 1.400 4.913 -3.914 O 0.672 2.507 -3.315 O 0.416 4.449 -1.658 C 5.045 2.990 -1.944 O 6.200 2.761 -2.717 Li 5.313 -1.598 -2.603 Li 2.889 5.482 -3.180 Li 1.378 1.168 -4.252 H 7.259 1.041 -1.252 H 7.463 1.055 0.521 H 3.711 1.904 -0.659 H 4.195 -0.352 -1.589 H 5.574 0.289 -2.486 H 2.993 2.237 -4.681 H 4.166 4.154 -3.575 H -0.151 3.988 -1.031 H 5.191 3.838 -1.255 H 6.765 3.538 -2.799[\XYZ]

[V2000] ChemNLP 3D 33 33 0 0 0 0 0 0 0 0999 V2000 6.4399 -1.4275 -1.3162 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6334 -0.8255 -0.2102 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7383 -1.3379 0.8926 O 0 0 0 0 0 1 0 0 0 0 0 0 6.7999 0.7459 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5759 1.4587 -0.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6888 1.7132 -1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5764 0.5476 -2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7598 0.8410 -3.3033 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3007 -0.4181 -4.0459 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2362 -0.3074 -4.6926 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -1.4307 -3.8803 O 0 0 0 0 0 1 0 0 0 0 0 0 3.5327 2.0738 -3.7420 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8743 3.2868 -2.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7271 3.6811 -2.1702 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 3.8353 -2.8889 P 0 0 0 0 0 4 0 0 0 0 0 0 1.4004 4.9130 -3.9143 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 2.5065 -3.3155 O 0 0 0 0 0 1 0 0 0 0 0 0 0.4162 4.4488 -1.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0448 2.9898 -1.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 2.7614 -2.7173 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3126 -1.5978 -2.6029 Li 0 0 0 0 0 1 0 0 0 0 0 0 2.8885 5.4817 -3.1802 Li 0 0 0 0 0 1 0 0 0 0 0 0 1.3779 1.1683 -4.2515 Li 0 0 0 0 0 1 0 0 0 0 0 0 7.2591 1.0410 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4634 1.0549 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7113 1.9039 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1948 -0.3519 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5742 0.2892 -2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9935 2.2367 -4.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1665 4.1538 -3.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1515 3.9883 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1908 3.8379 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7650 3.5377 -2.7989 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 4 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 6 7 1 0 6 19 1 0 6 26 1 0 7 8 1 0 7 27 1 0 7 28 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 1 0 10 23 1 0 12 13 1 0 12 29 1 0 13 14 1 0 13 19 1 0 13 30 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 16 22 1 0 18 31 1 0 19 20 1 0 19 32 1 0 20 33 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 33 0 0 0 M V30 BEGIN ATOM M V30 1 O 6.439857 -1.427505 -1.316161 0 M V30 2 C 6.633352 -0.825478 -0.210178 0 VAL=3 M V30 3 O 6.738300 -1.337911 0.892589 0 VAL=1 M V30 4 C 6.799864 0.745919 -0.298131 0 M V30 5 O 5.575900 1.458745 -0.073452 0 M V30 6 C 4.688848 1.713192 -1.131768 0 M V30 7 C 4.576388 0.547556 -2.097719 0 M V30 8 C 3.759787 0.840965 -3.303288 0 VAL=3 M V30 9 C 3.300739 -0.418093 -4.045944 0 VAL=3 M V30 10 O 2.236173 -0.307382 -4.692580 0 M V30 11 O 4.003194 -1.430685 -3.880321 0 VAL=1 M V30 12 C 3.532723 2.073789 -3.742016 0 VAL=3 M V30 13 C 3.874257 3.286768 -2.911427 0 M V30 14 O 2.727127 3.681082 -2.170157 0 M V30 15 P 1.200402 3.835287 -2.888855 0 VAL=4 M V30 16 O 1.400368 4.912970 -3.914341 0 M V30 17 O 0.671791 2.506526 -3.315498 0 VAL=1 M V30 18 O 0.416246 4.448795 -1.657988 0 M V30 19 C 5.044812 2.989842 -1.944286 0 M V30 20 O 6.199503 2.761388 -2.717290 0 M V30 21 Li 5.312618 -1.597794 -2.602866 0 VAL=1 M V30 22 Li 2.888536 5.481749 -3.180167 0 VAL=1 M V30 23 Li 1.377910 1.168314 -4.251516 0 VAL=1 M V30 24 H 7.259095 1.040995 -1.252034 0 M V30 25 H 7.463399 1.054864 0.520980 0 M V30 26 H 3.711320 1.903917 -0.659171 0 M V30 27 H 4.194799 -0.351857 -1.589225 0 M V30 28 H 5.574210 0.289244 -2.486376 0 M V30 29 H 2.993492 2.236684 -4.681442 0 M V30 30 H 4.166460 4.153818 -3.574848 0 M V30 31 H -0.151495 3.988299 -1.031392 0 M V30 32 H 5.190788 3.837919 -1.255109 0 M V30 33 H 6.764982 3.537736 -2.798907 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 4 M V30 5 1 4 5 M V30 6 1 4 24 M V30 7 1 4 25 M V30 8 1 5 6 M V30 9 1 6 7 M V30 10 1 6 19 M V30 11 1 6 26 M V30 12 1 7 8 M V30 13 1 7 27 M V30 14 1 7 28 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 10 23 M V30 20 1 12 13 M V30 21 1 12 29 M V30 22 1 13 14 M V30 23 1 13 19 M V30 24 1 13 30 M V30 25 1 14 15 M V30 26 1 15 16 M V30 27 1 15 17 M V30 28 1 15 18 M V30 29 1 16 22 M V30 30 1 18 31 M V30 31 1 19 20 M V30 32 1 19 32 M V30 33 1 20 33 M V30 END BOND M V30 END CTAB M END [\V3000]

599f4c26faa5a31c80751f8776f1ea13315cc34564f245fc2f501c180555815f

[H]OC1([H])C2([H])OP(O[H])(O[Li])O[Li]OC(O)C(C2[H])C([H])([H])C1([H])OC([H])([H])C(O)O[Li]

[XYZ] 33 Li3 P1 H10 C9 O10 O 6.842 -0.501 0.740 C 6.491 0.682 0.995 O 6.947 1.516 1.760 C 5.265 1.160 0.104 O 5.537 0.705 -1.218 C 4.641 1.145 -2.234 C 4.567 0.138 -3.372 C 3.524 0.633 -4.331 C 2.569 -0.413 -4.990 O 1.403 0.042 -5.168 O 3.001 -1.528 -5.229 C 3.333 1.932 -4.533 C 4.025 3.045 -3.800 O 3.069 3.832 -3.100 P 1.646 3.484 -2.337 O 0.745 2.696 -3.236 O 1.980 2.892 -0.996 O 1.124 4.960 -2.059 C 5.062 2.526 -2.781 O 6.298 2.459 -3.435 Li 6.816 -0.661 -0.945 Li 3.675 2.821 -0.735 Li 0.840 1.543 -4.553 H 5.196 2.268 0.138 H 4.314 0.721 0.460 H 3.636 1.243 -1.768 H 4.297 -0.863 -2.991 H 5.546 0.066 -3.860 H 2.549 2.262 -5.225 H 4.546 3.726 -4.494 H 0.809 5.654 -2.644 H 5.087 3.250 -1.928 H 7.065 2.539 -2.844[\XYZ]

[V2000] ChemNLP 3D 33 34 0 0 0 0 0 0 0 0999 V2000 6.8421 -0.5006 0.7404 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4909 0.6821 0.9953 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9469 1.5155 1.7599 O 0 0 0 0 0 1 0 0 0 0 0 0 5.2653 1.1605 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 0.7053 -1.2175 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6407 1.1451 -2.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5673 0.1378 -3.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 0.6331 -4.3308 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5690 -0.4133 -4.9901 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4026 0.0419 -5.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 -1.5279 -5.2294 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3331 1.9319 -4.5334 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0246 3.0448 -3.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 3.8317 -3.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 3.4838 -2.3368 P 0 0 0 0 0 4 0 0 0 0 0 0 0.7445 2.6959 -3.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9799 2.8919 -0.9962 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 4.9599 -2.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0624 2.5264 -2.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2978 2.4586 -3.4354 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8164 -0.6609 -0.9453 Li 0 0 0 0 0 1 0 0 0 0 0 0 3.6755 2.8211 -0.7349 Li 0 0 0 0 0 1 0 0 0 0 0 0 0.8396 1.5435 -4.5531 Li 0 0 0 0 0 2 0 0 0 0 0 0 5.1960 2.2676 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3135 0.7207 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6364 1.2427 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2968 -0.8631 -2.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5462 0.0659 -3.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5489 2.2622 -5.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 3.7263 -4.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 5.6544 -2.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0870 3.2498 -1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0646 2.5393 -2.8442 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 4 1 0 4 5 1 0 4 24 1 0 4 25 1 0 5 6 1 0 6 7 1 0 6 19 1 0 6 26 1 0 7 8 1 0 7 27 1 0 7 28 1 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 1 0 10 23 1 0 12 13 1 0 12 29 1 0 13 14 1 0 13 19 1 0 13 30 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 16 23 1 0 17 22 1 0 18 31 1 0 19 20 1 0 19 32 1 0 20 33 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 34 0 0 0 M V30 BEGIN ATOM M V30 1 O 6.842093 -0.500602 0.740429 0 M V30 2 C 6.490864 0.682099 0.995328 0 VAL=3 M V30 3 O 6.946872 1.515506 1.759869 0 VAL=1 M V30 4 C 5.265278 1.160490 0.103537 0 M V30 5 O 5.536513 0.705283 -1.217541 0 M V30 6 C 4.640730 1.145150 -2.234334 0 M V30 7 C 4.567270 0.137800 -3.371640 0 M V30 8 C 3.524292 0.633110 -4.330815 0 VAL=3 M V30 9 C 2.569002 -0.413270 -4.990071 0 VAL=3 M V30 10 O 1.402616 0.041925 -5.168126 0 M V30 11 O 3.000723 -1.527944 -5.229371 0 VAL=1 M V30 12 C 3.333069 1.931906 -4.533361 0 VAL=3 M V30 13 C 4.024586 3.044781 -3.799921 0 M V30 14 O 3.068920 3.831662 -3.100042 0 M V30 15 P 1.645737 3.483799 -2.336790 0 VAL=4 M V30 16 O 0.744534 2.695934 -3.235974 0 M V30 17 O 1.979940 2.891890 -0.996218 0 M V30 18 O 1.123960 4.959869 -2.058668 0 M V30 19 C 5.062429 2.526412 -2.780957 0 M V30 20 O 6.297826 2.458591 -3.435406 0 M V30 21 Li 6.816383 -0.660948 -0.945291 0 VAL=1 M V30 22 Li 3.675476 2.821128 -0.734900 0 VAL=1 M V30 23 Li 0.839582 1.543467 -4.553095 0 VAL=2 M V30 24 H 5.195963 2.267588 0.137973 0 M V30 25 H 4.313508 0.720693 0.459618 0 M V30 26 H 3.636359 1.242706 -1.767725 0 M V30 27 H 4.296844 -0.863087 -2.991466 0 M V30 28 H 5.546238 0.065949 -3.860497 0 M V30 29 H 2.548941 2.262219 -5.225483 0 M V30 30 H 4.546130 3.726332 -4.494315 0 M V30 31 H 0.809468 5.654416 -2.644313 0 M V30 32 H 5.087047 3.249783 -1.928438 0 M V30 33 H 7.064605 2.539284 -2.844250 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 4 M V30 5 1 4 5 M V30 6 1 4 24 M V30 7 1 4 25 M V30 8 1 5 6 M V30 9 1 6 7 M V30 10 1 6 19 M V30 11 1 6 26 M V30 12 1 7 8 M V30 13 1 7 27 M V30 14 1 7 28 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 10 23 M V30 20 1 12 13 M V30 21 1 12 29 M V30 22 1 13 14 M V30 23 1 13 19 M V30 24 1 13 30 M V30 25 1 14 15 M V30 26 1 15 16 M V30 27 1 15 17 M V30 28 1 15 18 M V30 29 1 16 23 M V30 30 1 17 22 M V30 31 1 18 31 M V30 32 1 19 20 M V30 33 1 19 32 M V30 34 1 20 33 M V30 END BOND M V30 END CTAB M END [\V3000]

62cf5c79d3b50fa9bfcdc13f40e93a2cf63d73b4f8498a59e6b5d142077fba28

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

[XYZ] 40 Li1 P1 H19 C13 N1 O5 C 3.089 -0.708 -2.515 N 3.939 -0.067 -1.505 O 4.625 1.027 -2.090 C 3.312 0.228 -0.289 O 2.464 -0.534 0.120 C 3.731 1.443 0.498 C 4.798 1.213 1.597 C 4.493 -0.040 2.440 C 5.086 -1.351 1.896 C 4.577 -2.513 2.711 C 3.374 -3.132 2.379 C 2.889 -4.181 3.147 C 3.601 -4.622 4.255 C 4.798 -4.005 4.594 C 5.282 -2.954 3.827 C 6.233 1.217 1.060 P 6.740 2.862 0.339 O 6.819 2.689 -1.179 O 5.851 3.938 0.841 O 8.241 3.086 0.931 Li 5.150 2.673 -1.585 H 3.714 -1.052 -3.336 H 2.343 0.002 -2.883 H 2.599 -1.557 -2.042 H 5.511 0.690 -2.313 H 2.817 1.786 0.992 H 4.074 2.254 -0.165 H 4.704 2.078 2.267 H 3.407 -0.152 2.528 H 4.886 0.120 3.449 H 6.178 -1.314 1.954 H 4.809 -1.484 0.846 H 2.817 -2.791 1.512 H 1.952 -4.656 2.878 H 3.224 -5.444 4.855 H 5.359 -4.342 5.459 H 6.219 -2.478 4.097 H 6.362 0.433 0.308 H 6.901 0.982 1.891 H 9.046 2.725 0.558[\XYZ]

[V2000] ChemNLP 3D 40 39 0 0 0 0 0 0 0 0999 V2000 3.0885 -0.7081 -2.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 -0.0670 -1.5049 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 1.0270 -2.0899 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 0.2281 -0.2894 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4640 -0.5342 0.1204 O 0 0 0 0 0 1 0 0 0 0 0 0 3.7310 1.4433 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7984 1.2128 1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 -0.0401 2.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0862 -1.3514 1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5766 -2.5132 2.7106 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3741 -3.1316 2.3789 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8892 -4.1810 3.1465 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6006 -4.6216 4.2554 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7981 -4.0052 4.5944 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2818 -2.9545 3.8270 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2328 1.2168 1.0599 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7395 2.8616 0.3387 P 0 0 0 0 0 0 0 0 0 0 0 0 6.8193 2.6888 -1.1791 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8508 3.9377 0.8414 O 0 0 0 0 0 1 0 0 0 0 0 0 8.2412 3.0858 0.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1503 2.6733 -1.5852 Li 0 0 0 0 0 1 0 0 0 0 0 0 3.7139 -1.0518 -3.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3433 0.0017 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 -1.5571 -2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5114 0.6895 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8165 1.7856 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0737 2.2540 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7044 2.0779 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4069 -0.1518 2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 0.1196 3.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1785 -1.3142 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8089 -1.4835 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8171 -2.7911 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 -4.6559 2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2241 -5.4436 4.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 -4.3418 5.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2185 -2.4778 4.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3615 0.4331 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9007 0.9824 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0464 2.7246 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 4 1 0 3 25 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 16 1 0 7 28 1 0 8 9 1 0 8 29 1 0 8 30 1 0 9 10 1 0 9 31 1 0 9 32 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 33 1 0 12 13 1 0 12 34 1 0 13 14 1 0 13 35 1 0 14 15 1 0 14 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 18 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 C 3.088536 -0.708088 -2.514830 0 M V30 2 N 3.938954 -0.066967 -1.504877 0 M V30 3 O 4.625345 1.027035 -2.089924 0 M V30 4 C 3.311586 0.228106 -0.289371 0 VAL=3 M V30 5 O 2.463959 -0.534249 0.120413 0 VAL=1 M V30 6 C 3.731004 1.443341 0.497824 0 M V30 7 C 4.798449 1.212812 1.596864 0 M V30 8 C 4.492797 -0.040103 2.439983 0 M V30 9 C 5.086203 -1.351392 1.895906 0 M V30 10 C 4.576567 -2.513244 2.710567 0 VAL=3 M V30 11 C 3.374056 -3.131573 2.378853 0 VAL=3 M V30 12 C 2.889224 -4.180992 3.146530 0 VAL=3 M V30 13 C 3.600591 -4.621626 4.255434 0 VAL=3 M V30 14 C 4.798062 -4.005231 4.594363 0 VAL=3 M V30 15 C 5.281755 -2.954495 3.827047 0 VAL=3 M V30 16 C 6.232755 1.216824 1.059910 0 VAL=3 M V30 17 P 6.739518 2.861612 0.338708 0 M V30 18 O 6.819295 2.688823 -1.179059 0 M V30 19 O 5.850759 3.937665 0.841366 0 VAL=1 M V30 20 O 8.241221 3.085839 0.931012 0 M V30 21 Li 5.150308 2.673265 -1.585247 0 VAL=1 M V30 22 H 3.713929 -1.051779 -3.336463 0 M V30 23 H 2.343265 0.001696 -2.883283 0 M V30 24 H 2.598689 -1.557090 -2.041511 0 M V30 25 H 5.511421 0.689544 -2.312892 0 M V30 26 H 2.816522 1.785620 0.991667 0 M V30 27 H 4.073744 2.254006 -0.164951 0 M V30 28 H 4.704363 2.077898 2.267311 0 M V30 29 H 3.406940 -0.151773 2.527511 0 M V30 30 H 4.886479 0.119563 3.448857 0 M V30 31 H 6.178474 -1.314242 1.953909 0 M V30 32 H 4.808869 -1.483523 0.845930 0 M V30 33 H 2.817102 -2.791103 1.511719 0 M V30 34 H 1.952059 -4.655937 2.877617 0 M V30 35 H 3.224056 -5.443626 4.854700 0 M V30 36 H 5.359471 -4.341765 5.459489 0 M V30 37 H 6.218527 -2.477776 4.096530 0 M V30 38 H 6.361535 0.433082 0.307967 0 M V30 39 H 6.900699 0.982377 1.890872 0 M V30 40 H 9.046418 2.724589 0.558489 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 3 25 M V30 8 1 4 5 M V30 9 1 4 6 M V30 10 1 6 7 M V30 11 1 6 26 M V30 12 1 6 27 M V30 13 1 7 8 M V30 14 1 7 16 M V30 15 1 7 28 M V30 16 1 8 9 M V30 17 1 8 29 M V30 18 1 8 30 M V30 19 1 9 10 M V30 20 1 9 31 M V30 21 1 9 32 M V30 22 1 10 11 M V30 23 1 10 15 M V30 24 1 11 12 M V30 25 1 11 33 M V30 26 1 12 13 M V30 27 1 12 34 M V30 28 1 13 14 M V30 29 1 13 35 M V30 30 1 14 15 M V30 31 1 14 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 18 21 M V30 39 1 20 40 M V30 END BOND M V30 END CTAB M END [\V3000]

4e31b2fe210a4453307e433b5037c528fb2787cd1420790d8215c4f8497f53aa

[H]ON(C(O)C([H])([H])C([H])(C([H])([H])C([H])([H])C1C([H])C([H])C([H])C([H])C1[H])C([H])([H])P(O)(O)O[H])C([H])([H])[H].[Li]

[XYZ] 40 Li1 P1 H19 C13 N1 O5 C 2.264 0.972 -2.475 N 3.206 -0.100 -2.202 O 3.488 -0.843 -3.359 C 4.213 -0.103 -1.294 O 5.142 -0.890 -1.413 C 4.039 0.864 -0.137 C 5.117 0.728 0.949 C 5.085 -0.635 1.635 C 3.787 -0.857 2.429 C 3.852 -2.156 3.189 C 4.486 -2.216 4.428 C 4.544 -3.415 5.128 C 3.977 -4.564 4.593 C 3.362 -4.510 3.350 C 3.300 -3.314 2.650 C 6.502 1.060 0.383 P 6.753 2.884 0.222 O 7.716 3.246 -0.843 O 5.413 3.581 0.332 O 7.359 3.205 1.793 Li 5.484 3.332 2.113 H 1.764 0.748 -3.417 H 2.772 1.934 -2.548 H 1.517 1.011 -1.676 H 4.280 -1.366 -3.093 H 3.039 0.728 0.293 H 4.061 1.877 -0.553 H 4.886 1.506 1.736 H 5.931 -0.707 2.319 H 5.195 -1.429 0.890 H 2.933 -0.864 1.759 H 3.660 -0.019 3.138 H 4.929 -1.320 4.853 H 5.033 -3.449 6.097 H 4.011 -5.495 5.145 H 2.926 -5.408 2.921 H 2.815 -3.284 1.680 H 6.651 0.577 -0.580 H 7.281 0.664 1.055 H 8.307 3.236 1.927[\XYZ]

[V2000] ChemNLP 3D 40 39 0 0 0 0 0 0 0 0999 V2000 2.2641 0.9716 -2.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2057 -0.1000 -2.2024 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4877 -0.8430 -3.3594 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 -0.1033 -1.2945 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1422 -0.8903 -1.4129 O 0 0 0 0 0 1 0 0 0 0 0 0 4.0392 0.8637 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1174 0.7283 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0850 -0.6351 1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 -0.8575 2.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8521 -2.1563 3.1888 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4857 -2.2158 4.4285 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5444 -3.4150 5.1281 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9768 -4.5643 4.5934 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3616 -4.5103 3.3498 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2997 -3.3138 2.6496 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5024 1.0602 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7535 2.8842 0.2223 P 0 0 0 0 0 4 0 0 0 0 0 0 7.7164 3.2458 -0.8432 O 0 0 0 0 0 1 0 0 0 0 0 0 5.4134 3.5807 0.3318 O 0 0 0 0 0 1 0 0 0 0 0 0 7.3592 3.2052 1.7934 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4844 3.3322 2.1133 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.7637 0.7484 -3.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7715 1.9342 -2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 1.0114 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2796 -1.3662 -3.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0387 0.7282 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0612 1.8773 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8861 1.5055 1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 -0.7072 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1948 -1.4286 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9332 -0.8641 1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6597 -0.0194 3.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9285 -1.3205 4.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0327 -3.4486 6.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0115 -5.4947 5.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 -5.4085 2.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8154 -3.2836 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 0.5767 -0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2805 0.6638 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3071 3.2357 1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 4 1 0 3 25 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 16 1 0 7 28 1 0 8 9 1 0 8 29 1 0 8 30 1 0 9 10 1 0 9 31 1 0 9 32 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 33 1 0 12 13 1 0 12 34 1 0 13 14 1 0 13 35 1 0 14 15 1 0 14 36 1 0 15 37 1 0 16 17 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 39 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.264097 0.971572 -2.475213 0 M V30 2 N 3.205667 -0.100049 -2.202411 0 M V30 3 O 3.487718 -0.842953 -3.359358 0 M V30 4 C 4.213124 -0.103306 -1.294485 0 VAL=3 M V30 5 O 5.142157 -0.890334 -1.412945 0 VAL=1 M V30 6 C 4.039173 0.863743 -0.136586 0 M V30 7 C 5.117427 0.728302 0.949307 0 M V30 8 C 5.084996 -0.635086 1.635031 0 M V30 9 C 3.786923 -0.857494 2.429220 0 M V30 10 C 3.852145 -2.156290 3.188764 0 VAL=3 M V30 11 C 4.485692 -2.215768 4.428469 0 VAL=3 M V30 12 C 4.544410 -3.415001 5.128054 0 VAL=3 M V30 13 C 3.976835 -4.564277 4.593369 0 VAL=3 M V30 14 C 3.361649 -4.510253 3.349835 0 VAL=3 M V30 15 C 3.299703 -3.313775 2.649578 0 VAL=3 M V30 16 C 6.502436 1.060222 0.383423 0 M V30 17 P 6.753458 2.884219 0.222260 0 VAL=4 M V30 18 O 7.716353 3.245828 -0.843214 0 VAL=1 M V30 19 O 5.413390 3.580682 0.331763 0 VAL=1 M V30 20 O 7.359230 3.205194 1.793355 0 M V30 21 Li 5.484359 3.332188 2.113260 0 VAL=-1 M V30 22 H 1.763733 0.748393 -3.417189 0 M V30 23 H 2.771526 1.934162 -2.548315 0 M V30 24 H 1.516546 1.011443 -1.675801 0 M V30 25 H 4.279626 -1.366165 -3.093029 0 M V30 26 H 3.038738 0.728165 0.293401 0 M V30 27 H 4.061188 1.877299 -0.553065 0 M V30 28 H 4.886054 1.505537 1.736081 0 M V30 29 H 5.931258 -0.707214 2.318864 0 M V30 30 H 5.194760 -1.428576 0.890105 0 M V30 31 H 2.933189 -0.864088 1.759484 0 M V30 32 H 3.659654 -0.019352 3.137963 0 M V30 33 H 4.928516 -1.320490 4.852913 0 M V30 34 H 5.032659 -3.448644 6.096882 0 M V30 35 H 4.011477 -5.494682 5.144752 0 M V30 36 H 2.925821 -5.408483 2.920939 0 M V30 37 H 2.815438 -3.283567 1.679586 0 M V30 38 H 6.651260 0.576652 -0.580154 0 M V30 39 H 7.280507 0.663816 1.055068 0 M V30 40 H 8.307133 3.235678 1.927267 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 3 25 M V30 8 1 4 5 M V30 9 1 4 6 M V30 10 1 6 7 M V30 11 1 6 26 M V30 12 1 6 27 M V30 13 1 7 8 M V30 14 1 7 16 M V30 15 1 7 28 M V30 16 1 8 9 M V30 17 1 8 29 M V30 18 1 8 30 M V30 19 1 9 10 M V30 20 1 9 31 M V30 21 1 9 32 M V30 22 1 10 11 M V30 23 1 10 15 M V30 24 1 11 12 M V30 25 1 11 33 M V30 26 1 12 13 M V30 27 1 12 34 M V30 28 1 13 14 M V30 29 1 13 35 M V30 30 1 14 15 M V30 31 1 14 36 M V30 32 1 15 37 M V30 33 1 16 17 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 20 40 M V30 END BOND M V30 END CTAB M END [\V3000]

a4118feabd6f663dad156e74ca3828f07294903b563e905609daccc8b62dd2d1

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

[XYZ] 40 Li1 P1 H19 C13 N1 O5 C 4.292 -3.051 -0.985 N 3.407 -1.882 -0.936 O 2.110 -2.333 -0.557 C 3.752 -0.752 -0.207 O 2.885 -0.153 0.410 C 5.181 -0.299 -0.316 C 5.461 1.121 0.219 C 5.110 1.308 1.709 C 5.637 0.223 2.668 C 4.690 -0.936 2.844 C 5.102 -2.243 2.591 C 4.237 -3.315 2.767 C 2.928 -3.098 3.186 C 2.499 -1.795 3.457 C 3.382 -0.726 3.300 C 6.930 1.457 -0.076 P 7.396 3.249 0.135 O 7.032 3.743 1.502 O 8.791 3.440 -0.368 O 6.281 3.812 -0.984 Li 1.988 -1.506 1.115 H 3.903 -3.750 -1.728 H 4.331 -3.543 -0.013 H 5.284 -2.727 -1.281 H 1.582 -2.334 -1.375 H 5.474 -0.358 -1.366 H 5.792 -1.034 0.226 H 4.823 1.813 -0.345 H 4.029 1.397 1.819 H 5.545 2.263 2.021 H 5.786 0.685 3.650 H 6.612 -0.144 2.334 H 6.131 -2.430 2.299 H 4.594 -4.329 2.621 H 2.268 -3.941 3.377 H 1.517 -1.626 3.901 H 3.058 0.277 3.584 H 7.144 1.187 -1.118 H 7.590 0.852 0.548 H 6.153 4.749 -1.122[\XYZ]

[V2000] ChemNLP 3D 40 38 0 0 0 0 0 0 0 0999 V2000 4.2920 -3.0508 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4073 -1.8818 -0.9365 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1095 -2.3326 -0.5574 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 -0.7523 -0.2072 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8852 -0.1528 0.4102 O 0 0 0 0 0 1 0 0 0 0 0 0 5.1808 -0.2988 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4613 1.1213 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1100 1.3083 1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6365 0.2233 2.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6903 -0.9355 2.8435 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1023 -2.2432 2.5905 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2372 -3.3152 2.7671 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9283 -3.0978 3.1856 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4985 -1.7950 3.4565 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3821 -0.7256 3.3000 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9302 1.4574 -0.0756 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3958 3.2495 0.1349 P 0 0 0 0 0 0 0 0 0 0 0 0 7.0320 3.7428 1.5016 O 0 0 0 0 0 1 0 0 0 0 0 0 8.7907 3.4397 -0.3683 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2812 3.8124 -0.9835 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 -1.5060 1.1149 Li 0 0 0 0 0 15 0 0 0 0 0 0 3.9033 -3.7503 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 -3.5429 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2835 -2.7269 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5819 -2.3344 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4742 -0.3582 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7919 -1.0340 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8226 1.8134 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0285 1.3971 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 2.2630 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7864 0.6855 3.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6120 -0.1441 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1312 -2.4301 2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 -4.3290 2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 -3.9407 3.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 -1.6257 3.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 0.2766 3.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1443 1.1874 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5898 0.8522 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1534 4.7494 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 4 1 0 3 25 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 16 1 0 7 28 1 0 8 9 1 0 8 29 1 0 8 30 1 0 9 10 1 0 9 31 1 0 9 32 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 33 1 0 12 13 1 0 12 34 1 0 13 14 1 0 13 35 1 0 14 15 1 0 14 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 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.292007 -3.050800 -0.985390 0 M V30 2 N 3.407334 -1.881837 -0.936486 0 M V30 3 O 2.109542 -2.332557 -0.557362 0 M V30 4 C 3.752028 -0.752277 -0.207216 0 VAL=3 M V30 5 O 2.885232 -0.152762 0.410201 0 VAL=1 M V30 6 C 5.180770 -0.298827 -0.315745 0 M V30 7 C 5.461324 1.121324 0.219337 0 M V30 8 C 5.109976 1.308276 1.709308 0 M V30 9 C 5.636536 0.223335 2.667526 0 M V30 10 C 4.690276 -0.935546 2.843516 0 VAL=3 M V30 11 C 5.102269 -2.243194 2.590520 0 VAL=3 M V30 12 C 4.237158 -3.315198 2.767113 0 VAL=3 M V30 13 C 2.928342 -3.097761 3.185642 0 VAL=3 M V30 14 C 2.498550 -1.795025 3.456510 0 VAL=3 M V30 15 C 3.382107 -0.725639 3.299982 0 VAL=3 M V30 16 C 6.930186 1.457435 -0.075577 0 VAL=3 M V30 17 P 7.395758 3.249452 0.134871 0 M V30 18 O 7.031974 3.742839 1.501607 0 VAL=1 M V30 19 O 8.790712 3.439710 -0.368252 0 VAL=1 M V30 20 O 6.281229 3.812407 -0.983523 0 M V30 21 Li 1.987634 -1.505990 1.114891 0 VAL=-1 M V30 22 H 3.903266 -3.750283 -1.727585 0 M V30 23 H 4.330894 -3.542928 -0.013374 0 M V30 24 H 5.283544 -2.726879 -1.280955 0 M V30 25 H 1.581872 -2.334408 -1.374878 0 M V30 26 H 5.474216 -0.358199 -1.365932 0 M V30 27 H 5.791879 -1.033973 0.225592 0 M V30 28 H 4.822608 1.813372 -0.345144 0 M V30 29 H 4.028503 1.397103 1.819107 0 M V30 30 H 5.545414 2.262983 2.021487 0 M V30 31 H 5.786409 0.685462 3.649797 0 M V30 32 H 6.611986 -0.144060 2.333523 0 M V30 33 H 6.131158 -2.430101 2.299182 0 M V30 34 H 4.594374 -4.329045 2.620580 0 M V30 35 H 2.267592 -3.940746 3.377146 0 M V30 36 H 1.516514 -1.625730 3.901316 0 M V30 37 H 3.058278 0.276597 3.584039 0 M V30 38 H 7.144295 1.187430 -1.117721 0 M V30 39 H 7.589777 0.852185 0.548087 0 M V30 40 H 6.153436 4.749441 -1.122464 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 3 25 M V30 8 1 4 5 M V30 9 1 4 6 M V30 10 1 6 7 M V30 11 1 6 26 M V30 12 1 6 27 M V30 13 1 7 8 M V30 14 1 7 16 M V30 15 1 7 28 M V30 16 1 8 9 M V30 17 1 8 29 M V30 18 1 8 30 M V30 19 1 9 10 M V30 20 1 9 31 M V30 21 1 9 32 M V30 22 1 10 11 M V30 23 1 10 15 M V30 24 1 11 12 M V30 25 1 11 33 M V30 26 1 12 13 M V30 27 1 12 34 M V30 28 1 13 14 M V30 29 1 13 35 M V30 30 1 14 15 M V30 31 1 14 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 20 40 M V30 END BOND M V30 END CTAB M END [\V3000]

e83839cd913de1d35d056a0bba519071d22df3945708eb0e05a4dab3d687cc96

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

[XYZ] 40 Li1 P1 H19 C13 N1 O5 C 2.478 -2.495 -1.849 N 2.615 -1.051 -1.680 O 1.920 -0.683 -0.493 C 3.963 -0.587 -1.650 O 4.807 -1.246 -2.204 C 4.218 0.725 -0.972 C 4.681 0.471 0.481 C 5.984 -0.347 0.537 C 5.730 -1.765 1.075 C 5.295 -1.711 2.518 C 3.989 -2.015 2.892 C 3.578 -1.896 4.214 C 4.483 -1.465 5.174 C 5.793 -1.174 4.815 C 6.199 -1.298 3.496 C 4.751 1.778 1.274 P 6.200 2.896 0.855 O 7.378 2.437 1.656 O 6.289 3.069 -0.622 O 5.599 4.311 1.495 Li 3.140 -1.690 0.461 H 1.437 -2.735 -2.050 H 2.816 -2.994 -0.916 H 3.103 -2.800 -2.689 H 1.174 -0.125 -0.777 H 3.317 1.341 -0.965 H 5.007 1.251 -1.517 H 3.875 -0.146 0.962 H 6.704 0.154 1.190 H 6.438 -0.421 -0.457 H 6.635 -2.370 0.973 H 4.927 -2.243 0.465 H 3.274 -2.389 2.131 H 2.560 -2.144 4.491 H 4.167 -1.362 6.205 H 6.504 -0.845 5.566 H 7.223 -1.075 3.219 H 4.824 1.516 2.333 H 3.811 2.314 1.133 H 5.820 4.588 2.385[\XYZ]

[V2000] ChemNLP 3D 40 38 0 0 0 0 0 0 0 0999 V2000 2.4776 -2.4949 -1.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 -1.0509 -1.6798 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9196 -0.6827 -0.4935 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -0.5866 -1.6500 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8071 -1.2464 -2.2038 O 0 0 0 0 0 1 0 0 0 0 0 0 4.2183 0.7246 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6814 0.4711 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9840 -0.3470 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7300 -1.7648 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2955 -1.7110 2.5176 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9887 -2.0147 2.8918 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5780 -1.8957 4.2135 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4830 -1.4648 5.1740 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7933 -1.1735 4.8148 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1989 -1.2976 3.4962 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7514 1.7778 1.2739 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2000 2.8963 0.8550 P 0 0 0 0 0 0 0 0 0 0 0 0 7.3777 2.4365 1.6558 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2891 3.0695 -0.6217 O 0 0 0 0 0 1 0 0 0 0 0 0 5.5994 4.3115 1.4951 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 -1.6895 0.4606 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.4371 -2.7353 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 -2.9942 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1032 -2.7999 -2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 -0.1245 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3171 1.3405 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0075 1.2513 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8754 -0.1458 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7038 0.1537 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4385 -0.4207 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 -2.3702 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9268 -2.2432 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2741 -2.3892 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5595 -2.1436 4.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1673 -1.3622 6.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5038 -0.8450 5.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2231 -1.0750 3.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8236 1.5158 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 2.3144 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8205 4.5883 2.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 4 1 0 3 25 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 26 1 0 6 27 1 0 7 8 1 0 7 16 1 0 7 28 1 0 8 9 1 0 8 29 1 0 8 30 1 0 9 10 1 0 9 31 1 0 9 32 1 0 10 11 1 0 10 15 1 0 11 12 1 0 11 33 1 0 12 13 1 0 12 34 1 0 13 14 1 0 13 35 1 0 14 15 1 0 14 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 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.477646 -2.494893 -1.848976 0 M V30 2 N 2.615405 -1.050918 -1.679838 0 M V30 3 O 1.919579 -0.682747 -0.493454 0 M V30 4 C 3.962541 -0.586559 -1.650014 0 VAL=3 M V30 5 O 4.807094 -1.246368 -2.203833 0 VAL=1 M V30 6 C 4.218309 0.724593 -0.972190 0 M V30 7 C 4.681392 0.471144 0.481051 0 M V30 8 C 5.983994 -0.346973 0.536771 0 M V30 9 C 5.729958 -1.764768 1.075323 0 M V30 10 C 5.295483 -1.710953 2.517638 0 VAL=3 M V30 11 C 3.988661 -2.014673 2.891766 0 VAL=3 M V30 12 C 3.577994 -1.895673 4.213509 0 VAL=3 M V30 13 C 4.482975 -1.464825 5.174033 0 VAL=3 M V30 14 C 5.793268 -1.173530 4.814779 0 VAL=3 M V30 15 C 6.198946 -1.297565 3.496209 0 VAL=3 M V30 16 C 4.751382 1.777827 1.273939 0 VAL=3 M V30 17 P 6.199981 2.896291 0.855019 0 M V30 18 O 7.377726 2.436501 1.655794 0 VAL=1 M V30 19 O 6.289129 3.069490 -0.621745 0 VAL=1 M V30 20 O 5.599354 4.311471 1.495054 0 M V30 21 Li 3.140126 -1.689506 0.460639 0 VAL=-1 M V30 22 H 1.437105 -2.735343 -2.049967 0 M V30 23 H 2.815664 -2.994178 -0.916458 0 M V30 24 H 3.103220 -2.799865 -2.689113 0 M V30 25 H 1.173843 -0.124528 -0.776839 0 M V30 26 H 3.317103 1.340522 -0.964734 0 M V30 27 H 5.007476 1.251338 -1.516968 0 M V30 28 H 3.875356 -0.145820 0.961605 0 M V30 29 H 6.703805 0.153674 1.190118 0 M V30 30 H 6.438459 -0.420723 -0.456922 0 M V30 31 H 6.635018 -2.370184 0.973347 0 M V30 32 H 4.926808 -2.243174 0.465413 0 M V30 33 H 3.274054 -2.389222 2.130574 0 M V30 34 H 2.559519 -2.143627 4.490756 0 M V30 35 H 4.167255 -1.362183 6.205472 0 M V30 36 H 6.503760 -0.844988 5.565511 0 M V30 37 H 7.223149 -1.074989 3.218936 0 M V30 38 H 4.823619 1.515820 2.333111 0 M V30 39 H 3.811369 2.314378 1.133395 0 M V30 40 H 5.820451 4.588331 2.384758 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 3 25 M V30 8 1 4 5 M V30 9 1 4 6 M V30 10 1 6 7 M V30 11 1 6 26 M V30 12 1 6 27 M V30 13 1 7 8 M V30 14 1 7 16 M V30 15 1 7 28 M V30 16 1 8 9 M V30 17 1 8 29 M V30 18 1 8 30 M V30 19 1 9 10 M V30 20 1 9 31 M V30 21 1 9 32 M V30 22 1 10 11 M V30 23 1 10 15 M V30 24 1 11 12 M V30 25 1 11 33 M V30 26 1 12 13 M V30 27 1 12 34 M V30 28 1 13 14 M V30 29 1 13 35 M V30 30 1 14 15 M V30 31 1 14 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 20 40 M V30 END BOND M V30 END CTAB M END [\V3000]

7c3fefdf6c9a4f96aff7f141d1d17f61bc83e5341235764c45c451c7fa5e5445

[H]C1NC2C([H])C([H])C([H])C([H])C2C([H])C1C1C([H])C([H])C([H])C(C(O)N([H])C2C([H])C([H])C(Cl)C([H])C2C(O)O)C1[H].[Li]

[XYZ] 44 Li1 H14 C23 N2 Cl1 O3 O 1.739 -0.189 -0.393 C 2.482 0.463 0.341 N 2.579 1.806 0.284 C 1.817 2.644 -0.579 C 2.508 3.569 -1.358 C 1.815 4.398 -2.222 C 0.430 4.299 -2.308 Cl -0.425 5.323 -3.403 C -0.259 3.373 -1.539 C 0.426 2.543 -0.660 C -0.324 1.438 0.076 O -0.062 1.209 1.268 O -1.080 0.731 -0.628 C 3.331 -0.236 1.349 C 2.937 -1.523 1.723 C 3.694 -2.252 2.625 C 4.851 -1.708 3.161 C 5.261 -0.420 2.811 C 6.490 0.165 3.375 C 6.899 -0.161 4.697 N 7.990 0.289 5.254 C 8.782 1.145 4.561 C 9.955 1.637 5.171 C 10.753 2.534 4.508 C 10.413 2.966 3.212 C 9.292 2.487 2.587 C 8.451 1.562 3.245 C 7.285 1.030 2.655 C 4.489 0.305 1.901 Li 0.029 -0.464 0.200 H 3.201 2.287 0.920 H 3.589 3.629 -1.290 H 2.346 5.103 -2.848 H -1.336 3.285 -1.624 H 2.029 -1.948 1.303 H 3.388 -3.256 2.901 H 5.454 -2.304 3.835 H 6.279 -0.815 5.308 H 10.201 1.295 6.173 H 11.653 2.920 4.976 H 11.048 3.691 2.711 H 9.031 2.818 1.587 H 7.040 1.293 1.634 H 4.805 1.307 1.623[\XYZ]

[V2000] ChemNLP 3D 44 46 0 0 0 0 0 0 0 0999 V2000 1.7388 -0.1886 -0.3934 O 0 0 0 0 0 1 0 0 0 0 0 0 2.4822 0.4626 0.3409 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5791 1.8055 0.2837 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 2.6445 -0.5788 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5079 3.5693 -1.3578 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8146 4.3983 -2.2223 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4304 4.2991 -2.3084 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4246 5.3232 -3.4028 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2589 3.3733 -1.5390 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4263 2.5431 -0.6599 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.3237 1.4381 0.0757 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0624 1.2087 1.2684 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.0797 0.7314 -0.6279 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3310 -0.2362 1.3494 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9371 -1.5234 1.7229 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6944 -2.2523 2.6245 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8510 -1.7081 3.1605 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2610 -0.4197 2.8107 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4905 0.1647 3.3753 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8986 -0.1613 4.6974 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9898 0.2889 5.2544 N 0 0 0 0 0 2 0 0 0 0 0 0 8.7817 1.1455 4.5608 C 0 0 0 0 0 3 0 0 0 0 0 0 9.9547 1.6365 5.1711 C 0 0 0 0 0 3 0 0 0 0 0 0 10.7534 2.5344 4.5082 C 0 0 0 0 0 3 0 0 0 0 0 0 10.4135 2.9664 3.2118 C 0 0 0 0 0 3 0 0 0 0 0 0 9.2925 2.4869 2.5873 C 0 0 0 0 0 3 0 0 0 0 0 0 8.4507 1.5620 3.2451 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2852 1.0298 2.6550 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4888 0.3052 1.9009 C 0 0 0 0 0 3 0 0 0 0 0 0 0.0294 -0.4635 0.2003 Li 0 0 0 0 0 15 0 0 0 0 0 0 3.2014 2.2868 0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5889 3.6289 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3459 5.1030 -2.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 3.2848 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 -1.9477 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 -3.2556 2.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4545 -2.3043 3.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2789 -0.8153 5.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2012 1.2953 6.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6534 2.9196 4.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0477 3.6906 2.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0312 2.8177 1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0404 1.2928 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8049 1.3066 1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 31 1 0 4 5 1 0 4 10 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 34 1 0 10 11 1 0 11 12 1 0 11 13 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 35 1 0 16 17 1 0 16 36 1 0 17 18 1 0 17 37 1 0 18 19 1 0 18 29 1 0 19 20 1 0 19 28 1 0 20 21 1 0 20 38 1 0 21 22 1 0 22 23 1 0 22 27 1 0 23 24 1 0 23 39 1 0 24 25 1 0 24 40 1 0 25 26 1 0 25 41 1 0 26 27 1 0 26 42 1 0 27 28 1 0 28 43 1 0 29 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 46 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.738768 -0.188634 -0.393438 0 VAL=1 M V30 2 C 2.482159 0.462584 0.340947 0 VAL=3 M V30 3 N 2.579079 1.805539 0.283722 0 M V30 4 C 1.816708 2.644495 -0.578791 0 VAL=3 M V30 5 C 2.507898 3.569325 -1.357803 0 VAL=3 M V30 6 C 1.814611 4.398304 -2.222280 0 VAL=3 M V30 7 C 0.430419 4.299058 -2.308409 0 VAL=3 M V30 8 Cl -0.424571 5.323203 -3.402765 0 M V30 9 C -0.258891 3.373258 -1.538962 0 VAL=3 M V30 10 C 0.426329 2.543122 -0.659889 0 VAL=3 M V30 11 C -0.323685 1.438056 0.075736 0 VAL=3 M V30 12 O -0.062406 1.208699 1.268421 0 VAL=1 M V30 13 O -1.079669 0.731353 -0.627895 0 VAL=1 M V30 14 C 3.331012 -0.236225 1.349372 0 VAL=3 M V30 15 C 2.937056 -1.523362 1.722920 0 VAL=3 M V30 16 C 3.694377 -2.252262 2.624548 0 VAL=3 M V30 17 C 4.851008 -1.708050 3.160514 0 VAL=3 M V30 18 C 5.261000 -0.419656 2.810738 0 VAL=3 M V30 19 C 6.490498 0.164670 3.375328 0 VAL=3 M V30 20 C 6.898625 -0.161328 4.697406 0 VAL=3 M V30 21 N 7.989782 0.288948 5.254417 0 VAL=2 M V30 22 C 8.781664 1.145482 4.560755 0 VAL=3 M V30 23 C 9.954678 1.636532 5.171083 0 VAL=3 M V30 24 C 10.753362 2.534401 4.508241 0 VAL=3 M V30 25 C 10.413474 2.966361 3.211845 0 VAL=3 M V30 26 C 9.292476 2.486903 2.587312 0 VAL=3 M V30 27 C 8.450746 1.562040 3.245116 0 VAL=3 M V30 28 C 7.285184 1.029764 2.655009 0 VAL=3 M V30 29 C 4.488802 0.305185 1.900861 0 VAL=3 M V30 30 Li 0.029426 -0.463501 0.200285 0 VAL=-1 M V30 31 H 3.201446 2.286758 0.919863 0 M V30 32 H 3.588863 3.628940 -1.289861 0 M V30 33 H 2.345913 5.103005 -2.847917 0 M V30 34 H -1.335703 3.284828 -1.623545 0 M V30 35 H 2.028618 -1.947744 1.302750 0 M V30 36 H 3.388071 -3.255590 2.900906 0 M V30 37 H 5.454466 -2.304274 3.834764 0 M V30 38 H 6.278908 -0.815294 5.308298 0 M V30 39 H 10.201173 1.295265 6.172542 0 M V30 40 H 11.653423 2.919588 4.976444 0 M V30 41 H 11.047740 3.690566 2.710726 0 M V30 42 H 9.031178 2.817739 1.587180 0 M V30 43 H 7.040413 1.292837 1.634097 0 M V30 44 H 4.804870 1.306613 1.623309 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 14 M V30 4 1 3 4 M V30 5 1 3 31 M V30 6 1 4 5 M V30 7 1 4 10 M V30 8 1 5 6 M V30 9 1 5 32 M V30 10 1 6 7 M V30 11 1 6 33 M V30 12 1 7 8 M V30 13 1 7 9 M V30 14 1 9 10 M V30 15 1 9 34 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 11 13 M V30 19 1 14 15 M V30 20 1 14 29 M V30 21 1 15 16 M V30 22 1 15 35 M V30 23 1 16 17 M V30 24 1 16 36 M V30 25 1 17 18 M V30 26 1 17 37 M V30 27 1 18 19 M V30 28 1 18 29 M V30 29 1 19 20 M V30 30 1 19 28 M V30 31 1 20 21 M V30 32 1 20 38 M V30 33 1 21 22 M V30 34 1 22 23 M V30 35 1 22 27 M V30 36 1 23 24 M V30 37 1 23 39 M V30 38 1 24 25 M V30 39 1 24 40 M V30 40 1 25 26 M V30 41 1 25 41 M V30 42 1 26 27 M V30 43 1 26 42 M V30 44 1 27 28 M V30 45 1 28 43 M V30 46 1 29 44 M V30 END BOND M V30 END CTAB M END [\V3000]

ac0cc837d4469a5ed4065ba84178686ab25be886910a8f0d6b05b3cda1d84625

[H]C1NC2C([H])C([H])C([H])C([H])C2C([H])C1C1C([H])C([H])C([H])C(C(O)N([H])C2C([H])C([H])C(Cl)C([H])C2C(O)O[Li])C1[H]

[XYZ] 44 Li1 H14 C23 N2 Cl1 O3 O 0.120 -0.805 0.185 C 1.267 -0.341 0.111 N 1.501 0.639 -0.787 C 2.476 1.679 -0.683 C 3.698 1.527 -1.329 C 4.651 2.532 -1.248 C 4.360 3.690 -0.536 Cl 5.541 4.940 -0.419 C 3.130 3.848 0.083 C 2.165 2.845 0.027 C 0.837 3.089 0.787 O 0.707 4.156 1.362 O -0.000 2.131 0.748 C 2.370 -0.924 0.918 C 2.297 -2.292 1.202 C 3.303 -2.904 1.932 C 4.390 -2.169 2.386 C 4.467 -0.797 2.134 C 5.615 0.014 2.576 C 6.929 -0.512 2.501 N 8.000 0.164 2.823 C 7.870 1.447 3.248 C 9.034 2.177 3.573 C 8.933 3.477 3.996 C 7.673 4.094 4.115 C 6.527 3.406 3.810 C 6.598 2.065 3.365 C 5.459 1.309 3.019 C 3.443 -0.187 1.410 Li -0.812 0.664 0.605 H 0.633 0.952 -1.215 H 3.902 0.619 -1.884 H 5.611 2.416 -1.737 H 2.903 4.760 0.626 H 1.455 -2.867 0.833 H 3.243 -3.964 2.150 H 5.169 -2.660 2.958 H 7.081 -1.524 2.137 H 9.998 1.688 3.478 H 9.823 4.046 4.242 H 7.617 5.124 4.450 H 5.555 3.880 3.902 H 4.473 1.753 3.123 H 3.495 0.880 1.236[\XYZ]

[V2000] ChemNLP 3D 44 47 0 0 0 0 0 0 0 0999 V2000 0.1199 -0.8051 0.1846 O 0 0 0 0 0 1 0 0 0 0 0 0 1.2673 -0.3408 0.1108 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5010 0.6387 -0.7870 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4758 1.6792 -0.6825 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6981 1.5272 -1.3286 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6511 2.5316 -1.2477 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3604 3.6898 -0.5364 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5415 4.9403 -0.4194 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 3.8480 0.0831 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1654 2.8454 0.0269 C 0 0 0 0 0 3 0 0 0 0 0 0 0.8369 3.0892 0.7873 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7065 4.1561 1.3624 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.0001 2.1309 0.7478 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3705 -0.9241 0.9183 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2971 -2.2917 1.2017 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3032 -2.9038 1.9322 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3896 -2.1686 2.3855 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4669 -0.7975 2.1337 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6148 0.0142 2.5757 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9290 -0.5116 2.5010 C 0 0 0 0 0 3 0 0 0 0 0 0 8.0004 0.1637 2.8233 N 0 0 0 0 0 2 0 0 0 0 0 0 7.8704 1.4472 3.2482 C 0 0 0 0 0 3 0 0 0 0 0 0 9.0343 2.1766 3.5731 C 0 0 0 0 0 3 0 0 0 0 0 0 8.9327 3.4771 3.9959 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6725 4.0945 4.1149 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5272 3.4061 3.8098 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5977 2.0651 3.3649 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4589 1.3089 3.0195 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4425 -0.1869 1.4102 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8117 0.6644 0.6053 Li 0 0 0 0 0 1 0 0 0 0 0 0 0.6328 0.9525 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 0.6189 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6110 2.4157 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9029 4.7603 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4545 -2.8666 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2432 -3.9644 2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 -2.6598 2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0813 -1.5241 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9976 1.6876 3.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8227 4.0456 4.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6170 5.1236 4.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5555 3.8798 3.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4733 1.7534 3.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4951 0.8801 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 14 1 0 3 4 1 0 3 31 1 0 4 5 1 0 4 10 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 34 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 30 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 35 1 0 16 17 1 0 16 36 1 0 17 18 1 0 17 37 1 0 18 19 1 0 18 29 1 0 19 20 1 0 19 28 1 0 20 21 1 0 20 38 1 0 21 22 1 0 22 23 1 0 22 27 1 0 23 24 1 0 23 39 1 0 24 25 1 0 24 40 1 0 25 26 1 0 25 41 1 0 26 27 1 0 26 42 1 0 27 28 1 0 28 43 1 0 29 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 47 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.119875 -0.805076 0.184553 0 VAL=1 M V30 2 C 1.267273 -0.340756 0.110755 0 VAL=3 M V30 3 N 1.501041 0.638700 -0.787038 0 M V30 4 C 2.475827 1.679159 -0.682532 0 VAL=3 M V30 5 C 3.698072 1.527249 -1.328578 0 VAL=3 M V30 6 C 4.651064 2.531630 -1.247665 0 VAL=3 M V30 7 C 4.360426 3.689807 -0.536386 0 VAL=3 M V30 8 Cl 5.541491 4.940251 -0.419434 0 M V30 9 C 3.130200 3.847961 0.083065 0 VAL=3 M V30 10 C 2.165406 2.845372 0.026912 0 VAL=3 M V30 11 C 0.836929 3.089176 0.787328 0 VAL=3 M V30 12 O 0.706539 4.156055 1.362389 0 VAL=1 M V30 13 O -0.000079 2.130931 0.747822 0 M V30 14 C 2.370456 -0.924083 0.918318 0 VAL=3 M V30 15 C 2.297071 -2.291699 1.201681 0 VAL=3 M V30 16 C 3.303218 -2.903752 1.932170 0 VAL=3 M V30 17 C 4.389562 -2.168550 2.385543 0 VAL=3 M V30 18 C 4.466907 -0.797469 2.133729 0 VAL=3 M V30 19 C 5.614757 0.014154 2.575692 0 VAL=3 M V30 20 C 6.928952 -0.511566 2.501049 0 VAL=3 M V30 21 N 8.000389 0.163701 2.823296 0 VAL=2 M V30 22 C 7.870435 1.447156 3.248172 0 VAL=3 M V30 23 C 9.034293 2.176611 3.573087 0 VAL=3 M V30 24 C 8.932697 3.477149 3.995893 0 VAL=3 M V30 25 C 7.672506 4.094494 4.114855 0 VAL=3 M V30 26 C 6.527225 3.406131 3.809811 0 VAL=3 M V30 27 C 6.597668 2.065112 3.364901 0 VAL=3 M V30 28 C 5.458903 1.308905 3.019490 0 VAL=3 M V30 29 C 3.442548 -0.186909 1.410217 0 VAL=3 M V30 30 Li -0.811729 0.664416 0.605252 0 VAL=1 M V30 31 H 0.632754 0.952450 -1.215379 0 M V30 32 H 3.901923 0.618929 -1.883924 0 M V30 33 H 5.611001 2.415677 -1.737430 0 M V30 34 H 2.902924 4.760287 0.626083 0 M V30 35 H 1.454512 -2.866639 0.833268 0 M V30 36 H 3.243192 -3.964353 2.149546 0 M V30 37 H 5.168982 -2.659843 2.957540 0 M V30 38 H 7.081296 -1.524059 2.137365 0 M V30 39 H 9.997580 1.687645 3.478064 0 M V30 40 H 9.822667 4.045581 4.242435 0 M V30 41 H 7.616962 5.123597 4.449805 0 M V30 42 H 5.555456 3.879833 3.901572 0 M V30 43 H 4.473278 1.753397 3.122824 0 M V30 44 H 3.495051 0.880084 1.235531 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 14 M V30 4 1 3 4 M V30 5 1 3 31 M V30 6 1 4 5 M V30 7 1 4 10 M V30 8 1 5 6 M V30 9 1 5 32 M V30 10 1 6 7 M V30 11 1 6 33 M V30 12 1 7 8 M V30 13 1 7 9 M V30 14 1 9 10 M V30 15 1 9 34 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 11 13 M V30 19 1 13 30 M V30 20 1 14 15 M V30 21 1 14 29 M V30 22 1 15 16 M V30 23 1 15 35 M V30 24 1 16 17 M V30 25 1 16 36 M V30 26 1 17 18 M V30 27 1 17 37 M V30 28 1 18 19 M V30 29 1 18 29 M V30 30 1 19 20 M V30 31 1 19 28 M V30 32 1 20 21 M V30 33 1 20 38 M V30 34 1 21 22 M V30 35 1 22 23 M V30 36 1 22 27 M V30 37 1 23 24 M V30 38 1 23 39 M V30 39 1 24 25 M V30 40 1 24 40 M V30 41 1 25 26 M V30 42 1 25 41 M V30 43 1 26 27 M V30 44 1 26 42 M V30 45 1 27 28 M V30 46 1 28 43 M V30 47 1 29 44 M V30 END BOND M V30 END CTAB M END [\V3000]

1c129e27c7257989fa24b8013a3b550fd1f1162d6858651d6e2896985d636b4b

[H]OC(O)C1C([H])C(Cl)C([H])C([H])C1NC(O[Li])C1C([H])C([H])C([H])C(C2C([H])NC3C([H])C([H])C([H])C([H])C3C2[H])C1[H]

[XYZ] 44 Li1 H14 C23 N2 Cl1 O3 O 0.674 -0.093 0.549 C 1.867 0.301 0.727 N 2.332 1.455 0.279 C 1.555 2.359 -0.438 C 0.217 2.662 -0.137 C -0.456 3.655 -0.842 C 0.193 4.335 -1.867 Cl -0.650 5.552 -2.751 C 1.515 4.046 -2.172 C 2.204 3.069 -1.466 C 3.663 2.803 -1.825 O 4.151 3.364 -2.784 O 4.276 1.975 -1.037 C 2.828 -0.563 1.452 C 2.548 -1.922 1.612 C 3.448 -2.740 2.277 C 4.622 -2.213 2.798 C 4.907 -0.851 2.665 C 6.137 -0.263 3.228 C 7.382 -0.925 3.091 N 8.513 -0.442 3.536 C 8.515 0.757 4.174 C 9.740 1.279 4.643 C 9.769 2.483 5.298 C 8.582 3.210 5.510 C 7.381 2.729 5.059 C 7.317 1.491 4.377 C 6.115 0.950 3.879 C 4.003 -0.037 1.985 Li -0.799 0.538 0.094 H 3.481 1.625 -0.287 H -0.277 2.212 0.738 H -1.474 3.921 -0.573 H 2.026 4.590 -2.959 H 1.629 -2.329 1.202 H 3.231 -3.796 2.396 H 5.310 -2.860 3.333 H 7.429 -1.877 2.569 H 10.647 0.712 4.469 H 10.707 2.889 5.660 H 8.629 4.160 6.032 H 6.465 3.291 5.217 H 5.184 1.488 4.030 H 4.215 1.021 1.867[\XYZ]

[V2000] ChemNLP 3D 44 47 0 0 0 0 0 0 0 0999 V2000 0.6745 -0.0926 0.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8668 0.3011 0.7274 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3321 1.4552 0.2786 N 0 0 0 0 0 2 0 0 0 0 0 0 1.5551 2.3591 -0.4379 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2174 2.6621 -0.1370 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4556 3.6549 -0.8424 C 0 0 0 0 0 3 0 0 0 0 0 0 0.1926 4.3350 -1.8667 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.6495 5.5515 -2.7512 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 4.0463 -2.1716 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2037 3.0690 -1.4655 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6629 2.8031 -1.8252 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1512 3.3639 -2.7843 O 0 0 0 0 0 1 0 0 0 0 0 0 4.2757 1.9752 -1.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 -0.5635 1.4523 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5481 -1.9224 1.6125 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4482 -2.7399 2.2773 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6223 -2.2129 2.7983 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9068 -0.8512 2.6653 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1367 -0.2632 3.2278 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3820 -0.9246 3.0909 C 0 0 0 0 0 3 0 0 0 0 0 0 8.5130 -0.4422 3.5358 N 0 0 0 0 0 2 0 0 0 0 0 0 8.5149 0.7565 4.1744 C 0 0 0 0 0 3 0 0 0 0 0 0 9.7400 1.2789 4.6428 C 0 0 0 0 0 3 0 0 0 0 0 0 9.7693 2.4831 5.2981 C 0 0 0 0 0 3 0 0 0 0 0 0 8.5822 3.2104 5.5097 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3805 2.7293 5.0590 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3173 1.4915 4.3770 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1145 0.9499 3.8786 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0029 -0.0370 1.9853 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7990 0.5379 0.0936 Li 0 0 0 0 0 1 0 0 0 0 0 0 3.4807 1.6249 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 2.2122 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 3.9212 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 4.5904 -2.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6288 -2.3291 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2314 -3.7958 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3096 -2.8600 3.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4294 -1.8771 2.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6473 0.7117 4.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7074 2.8889 5.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6285 4.1595 6.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4654 3.2912 5.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1835 1.4883 4.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2149 1.0206 1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 30 1 0 2 3 1 0 2 14 1 0 3 4 1 0 4 5 1 0 4 10 1 0 5 6 1 0 5 32 1 0 6 7 1 0 6 33 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 34 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 31 1 0 14 15 1 0 14 29 1 0 15 16 1 0 15 35 1 0 16 17 1 0 16 36 1 0 17 18 1 0 17 37 1 0 18 19 1 0 18 29 1 0 19 20 1 0 19 28 1 0 20 21 1 0 20 38 1 0 21 22 1 0 22 23 1 0 22 27 1 0 23 24 1 0 23 39 1 0 24 25 1 0 24 40 1 0 25 26 1 0 25 41 1 0 26 27 1 0 26 42 1 0 27 28 1 0 28 43 1 0 29 44 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 44 47 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.674455 -0.092624 0.549200 0 M V30 2 C 1.866794 0.301091 0.727385 0 VAL=3 M V30 3 N 2.332147 1.455242 0.278589 0 VAL=2 M V30 4 C 1.555134 2.359055 -0.437864 0 VAL=3 M V30 5 C 0.217432 2.662102 -0.137031 0 VAL=3 M V30 6 C -0.455630 3.654851 -0.842381 0 VAL=3 M V30 7 C 0.192605 4.335046 -1.866743 0 VAL=3 M V30 8 Cl -0.649544 5.551504 -2.751164 0 M V30 9 C 1.515220 4.046265 -2.171595 0 VAL=3 M V30 10 C 2.203660 3.068982 -1.465525 0 VAL=3 M V30 11 C 3.662885 2.803148 -1.825242 0 VAL=3 M V30 12 O 4.151218 3.363896 -2.784308 0 VAL=1 M V30 13 O 4.275697 1.975182 -1.037369 0 M V30 14 C 2.828196 -0.563500 1.452298 0 VAL=3 M V30 15 C 2.548079 -1.922413 1.612499 0 VAL=3 M V30 16 C 3.448188 -2.739935 2.277278 0 VAL=3 M V30 17 C 4.622254 -2.212858 2.798306 0 VAL=3 M V30 18 C 4.906755 -0.851230 2.665269 0 VAL=3 M V30 19 C 6.136680 -0.263228 3.227774 0 VAL=3 M V30 20 C 7.382042 -0.924641 3.090853 0 VAL=3 M V30 21 N 8.512969 -0.442234 3.535751 0 VAL=2 M V30 22 C 8.514871 0.756544 4.174351 0 VAL=3 M V30 23 C 9.739958 1.278901 4.642754 0 VAL=3 M V30 24 C 9.769291 2.483077 5.298141 0 VAL=3 M V30 25 C 8.582229 3.210440 5.509698 0 VAL=3 M V30 26 C 7.380539 2.729262 5.058985 0 VAL=3 M V30 27 C 7.317288 1.491460 4.376956 0 VAL=3 M V30 28 C 6.114540 0.949935 3.878577 0 VAL=3 M V30 29 C 4.002920 -0.036952 1.985267 0 VAL=3 M V30 30 Li -0.798952 0.537898 0.093636 0 VAL=1 M V30 31 H 3.480670 1.624896 -0.286500 0 M V30 32 H -0.276634 2.212181 0.738085 0 M V30 33 H -1.474218 3.921201 -0.572582 0 M V30 34 H 2.026164 4.590399 -2.959363 0 M V30 35 H 1.628786 -2.329138 1.201591 0 M V30 36 H 3.231412 -3.795794 2.396149 0 M V30 37 H 5.309621 -2.860006 3.333211 0 M V30 38 H 7.429449 -1.877133 2.569029 0 M V30 39 H 10.647346 0.711748 4.469393 0 M V30 40 H 10.707361 2.888883 5.660129 0 M V30 41 H 8.628544 4.159516 6.032117 0 M V30 42 H 6.465368 3.291237 5.216521 0 M V30 43 H 5.183511 1.488318 4.029707 0 M V30 44 H 4.214886 1.020623 1.867341 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 2 3 M V30 4 1 2 14 M V30 5 1 3 4 M V30 6 1 4 5 M V30 7 1 4 10 M V30 8 1 5 6 M V30 9 1 5 32 M V30 10 1 6 7 M V30 11 1 6 33 M V30 12 1 7 8 M V30 13 1 7 9 M V30 14 1 9 10 M V30 15 1 9 34 M V30 16 1 10 11 M V30 17 1 11 12 M V30 18 1 11 13 M V30 19 1 13 31 M V30 20 1 14 15 M V30 21 1 14 29 M V30 22 1 15 16 M V30 23 1 15 35 M V30 24 1 16 17 M V30 25 1 16 36 M V30 26 1 17 18 M V30 27 1 17 37 M V30 28 1 18 19 M V30 29 1 18 29 M V30 30 1 19 20 M V30 31 1 19 28 M V30 32 1 20 21 M V30 33 1 20 38 M V30 34 1 21 22 M V30 35 1 22 23 M V30 36 1 22 27 M V30 37 1 23 24 M V30 38 1 23 39 M V30 39 1 24 25 M V30 40 1 24 40 M V30 41 1 25 26 M V30 42 1 25 41 M V30 43 1 26 27 M V30 44 1 26 42 M V30 45 1 27 28 M V30 46 1 28 43 M V30 47 1 29 44 M V30 END BOND M V30 END CTAB M END [\V3000]

881f53bbd8bd882d8aeb088482d6237c93589088518d189d3d6d0e3e48c5c308

[H]C1C([H])C(C(O)O)C(C2C([H])C([H])C3C([H])C(OC([H])([H])[H])C([H])C([H])C3C2[H])C(C(O)O[Li])C1[H].[Li]

[XYZ] 38 Li2 H12 C19 O5 C 0.968 -0.052 -0.457 O 2.382 -0.271 -0.316 C 2.856 -0.658 0.944 C 2.128 -1.470 1.831 C 2.692 -1.813 3.034 C 3.996 -1.393 3.401 C 4.606 -1.799 4.609 C 5.925 -1.469 4.886 C 6.560 -1.859 6.174 C 7.260 -3.067 6.224 C 7.418 -3.911 4.922 O 7.994 -4.995 5.049 O 6.943 -3.370 3.905 C 7.845 -3.490 7.410 C 7.762 -2.706 8.552 C 7.096 -1.492 8.493 C 6.486 -1.049 7.318 C 5.806 0.321 7.375 O 5.920 0.993 8.389 O 5.157 0.674 6.322 C 6.635 -0.628 3.984 C 6.059 -0.189 2.823 C 4.735 -0.575 2.486 C 4.127 -0.220 1.263 Li 4.420 0.972 4.902 Li 4.039 -0.341 -0.978 H 0.827 0.471 -1.405 H 0.604 0.571 0.367 H 0.431 -1.006 -0.482 H 1.140 -1.826 1.565 H 2.137 -2.448 3.718 H 4.062 -2.463 5.275 H 8.368 -4.442 7.416 H 8.219 -3.030 9.481 H 7.040 -0.861 9.374 H 7.673 -0.394 4.201 H 6.633 0.395 2.105 H 4.647 0.462 0.558[\XYZ]

[V2000] ChemNLP 3D 38 39 0 0 0 0 0 0 0 0999 V2000 0.9682 -0.0523 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 -0.2714 -0.3157 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8564 -0.6577 0.9438 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1280 -1.4702 1.8308 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6915 -1.8133 3.0338 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9957 -1.3931 3.4009 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6063 -1.7986 4.6086 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9251 -1.4687 4.8865 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5599 -1.8591 6.1741 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2597 -3.0674 6.2239 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4183 -3.9105 4.9217 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9941 -4.9950 5.0495 O 0 0 0 0 0 1 0 0 0 0 0 0 6.9427 -3.3695 3.9048 O 0 0 0 0 0 1 0 0 0 0 0 0 7.8451 -3.4895 7.4100 C 0 0 0 0 0 3 0 0 0 0 0 0 7.7619 -2.7061 8.5519 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0964 -1.4919 8.4932 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4857 -1.0494 7.3181 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8058 0.3207 7.3748 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9202 0.9930 8.3891 O 0 0 0 0 0 1 0 0 0 0 0 0 5.1573 0.6736 6.3219 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6352 -0.6282 3.9844 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0592 -0.1885 2.8231 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7347 -0.5746 2.4862 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1273 -0.2205 1.2634 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4196 0.9723 4.9016 Li 0 0 0 0 0 1 0 0 0 0 0 0 4.0390 -0.3414 -0.9780 Li 0 0 0 0 0 15 0 0 0 0 0 0 0.8274 0.4710 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 0.5710 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 -1.0057 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 -1.8256 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -2.4478 3.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0622 -2.4632 5.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3679 -4.4419 7.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2186 -3.0303 9.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0399 -0.8610 9.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6732 -0.3936 4.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6331 0.3947 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6473 0.4619 0.5584 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 3 4 1 0 3 24 1 0 4 5 1 0 4 30 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 14 1 0 11 12 1 0 11 13 1 0 14 15 1 0 14 33 1 0 15 16 1 0 15 34 1 0 16 17 1 0 16 35 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 25 1 0 21 22 1 0 21 36 1 0 22 23 1 0 22 37 1 0 23 24 1 0 24 38 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 38 39 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.968161 -0.052265 -0.456578 0 M V30 2 O 2.382339 -0.271384 -0.315741 0 M V30 3 C 2.856434 -0.657711 0.943810 0 VAL=3 M V30 4 C 2.127954 -1.470229 1.830756 0 VAL=3 M V30 5 C 2.691542 -1.813307 3.033809 0 VAL=3 M V30 6 C 3.995721 -1.393082 3.400918 0 VAL=3 M V30 7 C 4.606320 -1.798566 4.608633 0 VAL=3 M V30 8 C 5.925137 -1.468691 4.886468 0 VAL=3 M V30 9 C 6.559864 -1.859056 6.174108 0 VAL=3 M V30 10 C 7.259741 -3.067353 6.223906 0 VAL=3 M V30 11 C 7.418331 -3.910534 4.921662 0 VAL=3 M V30 12 O 7.994145 -4.995009 5.049480 0 VAL=1 M V30 13 O 6.942693 -3.369534 3.904753 0 VAL=1 M V30 14 C 7.845050 -3.489516 7.410015 0 VAL=3 M V30 15 C 7.761925 -2.706093 8.551854 0 VAL=3 M V30 16 C 7.096427 -1.491940 8.493179 0 VAL=3 M V30 17 C 6.485697 -1.049392 7.318073 0 VAL=3 M V30 18 C 5.805822 0.320666 7.374821 0 VAL=3 M V30 19 O 5.920175 0.993031 8.389108 0 VAL=1 M V30 20 O 5.157277 0.673551 6.321891 0 M V30 21 C 6.635211 -0.628217 3.984409 0 VAL=3 M V30 22 C 6.059235 -0.188504 2.823121 0 VAL=3 M V30 23 C 4.734653 -0.574581 2.486197 0 VAL=3 M V30 24 C 4.127327 -0.220480 1.263433 0 VAL=3 M V30 25 Li 4.419638 0.972277 4.901589 0 VAL=1 M V30 26 Li 4.038997 -0.341413 -0.977954 0 VAL=-1 M V30 27 H 0.827368 0.471009 -1.404662 0 M V30 28 H 0.604191 0.570995 0.367309 0 M V30 29 H 0.430984 -1.005689 -0.481944 0 M V30 30 H 1.139781 -1.825556 1.565247 0 M V30 31 H 2.137492 -2.447823 3.717689 0 M V30 32 H 4.062189 -2.463171 5.275022 0 M V30 33 H 8.367896 -4.441880 7.416129 0 M V30 34 H 8.218584 -3.030293 9.480630 0 M V30 35 H 7.039921 -0.861002 9.374013 0 M V30 36 H 7.673250 -0.393602 4.200677 0 M V30 37 H 6.633057 0.394704 2.105047 0 M V30 38 H 4.647271 0.461939 0.558426 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 3 4 M V30 7 1 3 24 M V30 8 1 4 5 M V30 9 1 4 30 M V30 10 1 5 6 M V30 11 1 5 31 M V30 12 1 6 7 M V30 13 1 6 23 M V30 14 1 7 8 M V30 15 1 7 32 M V30 16 1 8 9 M V30 17 1 8 21 M V30 18 1 9 10 M V30 19 1 9 17 M V30 20 1 10 11 M V30 21 1 10 14 M V30 22 1 11 12 M V30 23 1 11 13 M V30 24 1 14 15 M V30 25 1 14 33 M V30 26 1 15 16 M V30 27 1 15 34 M V30 28 1 16 17 M V30 29 1 16 35 M V30 30 1 17 18 M V30 31 1 18 19 M V30 32 1 18 20 M V30 33 1 20 25 M V30 34 1 21 22 M V30 35 1 21 36 M V30 36 1 22 23 M V30 37 1 22 37 M V30 38 1 23 24 M V30 39 1 24 38 M V30 END BOND M V30 END CTAB M END [\V3000]

9273e53a67601123c562120364a5bd06dc5e124880778b0c17c9016e0a0bb1ca

[H]C1C([H])C(C(O)O)C(C2C([H])C([H])C3C([H])C(OC([H])([H])[H])C([H])C([H])C3C2[H])C(C(O)O[Li])C1[H].[Li]

[XYZ] 38 Li2 H12 C19 O5 C 2.594 1.034 -0.871 O 2.333 -0.255 -0.293 C 2.982 -0.574 0.905 C 2.384 -1.629 1.637 C 2.939 -2.052 2.817 C 4.134 -1.461 3.303 C 4.764 -1.913 4.484 C 5.984 -1.393 4.888 C 6.603 -1.830 6.166 C 7.261 -3.062 6.214 C 7.443 -3.902 4.903 O 7.730 -5.093 5.070 O 7.277 -3.252 3.857 C 7.797 -3.513 7.413 C 7.723 -2.735 8.559 C 7.101 -1.498 8.501 C 6.521 -1.035 7.319 C 5.835 0.329 7.379 O 6.143 1.102 8.275 O 4.965 0.563 6.461 C 6.578 -0.354 4.125 C 5.972 0.132 2.994 C 4.737 -0.407 2.547 C 4.131 0.031 1.345 Li 4.163 0.807 5.067 Li 1.722 -1.898 -0.518 H 1.879 1.154 -1.688 H 3.614 1.079 -1.267 H 2.441 1.819 -0.122 H 1.421 -2.047 1.276 H 2.465 -2.847 3.386 H 4.322 -2.738 5.035 H 8.284 -4.484 7.430 H 8.152 -3.085 9.492 H 7.044 -0.871 9.386 H 7.554 0.020 4.422 H 6.467 0.887 2.387 H 4.607 0.821 0.775[\XYZ]

[V2000] ChemNLP 3D 38 39 0 0 0 0 0 0 0 0999 V2000 2.5940 1.0341 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3332 -0.2546 -0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 -0.5738 0.9047 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3843 -1.6294 1.6368 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9387 -2.0524 2.8166 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1344 -1.4610 3.3032 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7642 -1.9127 4.4836 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9836 -1.3926 4.8876 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6026 -1.8305 6.1661 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2610 -3.0623 6.2138 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4427 -3.9018 4.9028 C 0 0 0 0 0 3 0 0 0 0 0 0 7.7296 -5.0925 5.0698 O 0 0 0 0 0 1 0 0 0 0 0 0 7.2770 -3.2519 3.8565 O 0 0 0 0 0 1 0 0 0 0 0 0 7.7971 -3.5134 7.4131 C 0 0 0 0 0 3 0 0 0 0 0 0 7.7230 -2.7347 8.5593 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1007 -1.4976 8.5014 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5214 -1.0350 7.3194 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8354 0.3287 7.3795 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1427 1.1022 8.2749 O 0 0 0 0 0 1 0 0 0 0 0 0 4.9655 0.5625 6.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5775 -0.3537 4.1248 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9724 0.1323 2.9943 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7372 -0.4066 2.5466 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1313 0.0306 1.3445 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1625 0.8070 5.0672 Li 0 0 0 0 0 1 0 0 0 0 0 0 1.7216 -1.8985 -0.5180 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.8793 1.1537 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6139 1.0792 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4408 1.8186 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 -2.0471 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 -2.8465 3.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3219 -2.7384 5.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2843 -4.4838 7.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1522 -3.0850 9.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0436 -0.8715 9.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5536 0.0202 4.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4665 0.8866 2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6065 0.8215 0.7755 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 3 4 1 0 3 24 1 0 4 5 1 0 4 30 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 14 1 0 11 12 1 0 11 13 1 0 14 15 1 0 14 33 1 0 15 16 1 0 15 34 1 0 16 17 1 0 16 35 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 25 1 0 21 22 1 0 21 36 1 0 22 23 1 0 22 37 1 0 23 24 1 0 24 38 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 38 39 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.594000 1.034125 -0.871323 0 M V30 2 O 2.333236 -0.254555 -0.292755 0 M V30 3 C 2.982279 -0.573805 0.904690 0 VAL=3 M V30 4 C 2.384266 -1.629380 1.636778 0 VAL=3 M V30 5 C 2.938721 -2.052403 2.816573 0 VAL=3 M V30 6 C 4.134420 -1.460971 3.303170 0 VAL=3 M V30 7 C 4.764227 -1.912717 4.483592 0 VAL=3 M V30 8 C 5.983595 -1.392608 4.887586 0 VAL=3 M V30 9 C 6.602648 -1.830454 6.166083 0 VAL=3 M V30 10 C 7.260955 -3.062310 6.213806 0 VAL=3 M V30 11 C 7.442666 -3.901800 4.902815 0 VAL=3 M V30 12 O 7.729576 -5.092541 5.069811 0 VAL=1 M V30 13 O 7.277044 -3.251867 3.856542 0 VAL=1 M V30 14 C 7.797105 -3.513384 7.413099 0 VAL=3 M V30 15 C 7.722996 -2.734709 8.559276 0 VAL=3 M V30 16 C 7.100703 -1.497571 8.501434 0 VAL=3 M V30 17 C 6.521420 -1.034953 7.319442 0 VAL=3 M V30 18 C 5.835353 0.328676 7.379490 0 VAL=3 M V30 19 O 6.142653 1.102166 8.274943 0 VAL=1 M V30 20 O 4.965473 0.562525 6.461187 0 M V30 21 C 6.577531 -0.353695 4.124823 0 VAL=3 M V30 22 C 5.972397 0.132342 2.994286 0 VAL=3 M V30 23 C 4.737156 -0.406619 2.546626 0 VAL=3 M V30 24 C 4.131257 0.030621 1.344539 0 VAL=3 M V30 25 Li 4.162505 0.807024 5.067249 0 VAL=1 M V30 26 Li 1.721634 -1.898469 -0.518046 0 VAL=-1 M V30 27 H 1.879322 1.153748 -1.688029 0 M V30 28 H 3.613901 1.079247 -1.267145 0 M V30 29 H 2.440825 1.818646 -0.121955 0 M V30 30 H 1.421207 -2.047068 1.276430 0 M V30 31 H 2.465309 -2.846525 3.386093 0 M V30 32 H 4.321900 -2.738409 5.034894 0 M V30 33 H 8.284270 -4.483843 7.430290 0 M V30 34 H 8.152200 -3.084968 9.492003 0 M V30 35 H 7.043602 -0.871460 9.385933 0 M V30 36 H 7.553585 0.020186 4.421517 0 M V30 37 H 6.466504 0.886633 2.387007 0 M V30 38 H 4.606541 0.821460 0.775459 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 3 4 M V30 7 1 3 24 M V30 8 1 4 5 M V30 9 1 4 30 M V30 10 1 5 6 M V30 11 1 5 31 M V30 12 1 6 7 M V30 13 1 6 23 M V30 14 1 7 8 M V30 15 1 7 32 M V30 16 1 8 9 M V30 17 1 8 21 M V30 18 1 9 10 M V30 19 1 9 17 M V30 20 1 10 11 M V30 21 1 10 14 M V30 22 1 11 12 M V30 23 1 11 13 M V30 24 1 14 15 M V30 25 1 14 33 M V30 26 1 15 16 M V30 27 1 15 34 M V30 28 1 16 17 M V30 29 1 16 35 M V30 30 1 17 18 M V30 31 1 18 19 M V30 32 1 18 20 M V30 33 1 20 25 M V30 34 1 21 22 M V30 35 1 21 36 M V30 36 1 22 23 M V30 37 1 22 37 M V30 38 1 23 24 M V30 39 1 24 38 M V30 END BOND M V30 END CTAB M END [\V3000]

1b986c7d624437271892a31a640d26d6cda76c5c13ea56ce1c3805b664fce954

[H]C1C([H])C(C(O)O)C(C2C([H])C([H])C3C([H])C(OC([H])([H])[H])C([H])C([H])C3C2[H])C(C(O)O[Li])C1[H].[Li]

[XYZ] 38 Li2 H12 C19 O5 C 2.830 0.889 -0.987 O 2.187 0.012 -0.051 C 2.941 -0.456 1.034 C 2.210 -1.254 1.943 C 2.806 -1.749 3.072 C 4.166 -1.456 3.343 C 4.801 -1.905 4.526 C 6.124 -1.603 4.788 C 6.697 -1.894 6.127 C 7.543 -2.986 6.320 C 7.911 -3.913 5.111 O 8.597 -4.900 5.400 O 7.463 -3.533 4.014 C 8.010 -3.266 7.597 C 7.625 -2.488 8.679 C 6.774 -1.408 8.487 C 6.298 -1.101 7.216 C 5.334 0.071 7.063 O 4.490 0.254 7.932 O 5.463 0.771 5.994 C 6.872 -0.881 3.817 C 6.289 -0.435 2.661 C 4.910 -0.674 2.406 C 4.270 -0.179 1.241 Li 4.610 0.962 4.616 Li 0.598 -0.735 0.194 H 2.069 1.158 -1.725 H 3.664 0.372 -1.481 H 3.189 1.791 -0.476 H 1.136 -1.458 1.723 H 2.250 -2.360 3.769 H 4.237 -2.524 5.223 H 8.657 -4.121 7.743 H 7.983 -2.723 9.675 H 6.451 -0.803 9.325 H 7.935 -0.725 3.991 H 6.883 0.081 1.906 H 4.848 0.411 0.540[\XYZ]

[V2000] ChemNLP 3D 38 39 0 0 0 0 0 0 0 0999 V2000 2.8297 0.8892 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1865 0.0115 -0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 -0.4556 1.0343 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2098 -1.2542 1.9432 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8060 -1.7490 3.0717 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1662 -1.4564 3.3429 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8006 -1.9047 4.5264 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1244 -1.6027 4.7883 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6965 -1.8937 6.1274 C 0 0 0 0 0 3 0 0 0 0 0 0 7.5432 -2.9863 6.3201 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9112 -3.9131 5.1112 C 0 0 0 0 0 3 0 0 0 0 0 0 8.5966 -4.8999 5.4003 O 0 0 0 0 0 1 0 0 0 0 0 0 7.4632 -3.5334 4.0144 O 0 0 0 0 0 1 0 0 0 0 0 0 8.0096 -3.2659 7.5968 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6246 -2.4879 8.6794 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7735 -1.4084 8.4868 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2976 -1.1014 7.2156 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3338 0.0707 7.0631 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4900 0.2540 7.9319 O 0 0 0 0 0 1 0 0 0 0 0 0 5.4632 0.7715 5.9944 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8718 -0.8809 3.8173 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2893 -0.4349 2.6613 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9102 -0.6738 2.4059 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2698 -0.1787 1.2414 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6097 0.9620 4.6161 Li 0 0 0 0 0 1 0 0 0 0 0 0 0.5976 -0.7354 0.1940 Li 0 0 0 0 0 15 0 0 0 0 0 0 2.0693 1.1580 -1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6644 0.3720 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 1.7913 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 -1.4582 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2498 -2.3605 3.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2371 -2.5243 5.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6573 -4.1212 7.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9826 -2.7229 9.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 -0.8026 9.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9347 -0.7252 3.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8827 0.0813 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8483 0.4112 0.5398 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 3 4 1 0 3 24 1 0 4 5 1 0 4 30 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 32 1 0 8 9 1 0 8 21 1 0 9 10 1 0 9 17 1 0 10 11 1 0 10 14 1 0 11 12 1 0 11 13 1 0 14 15 1 0 14 33 1 0 15 16 1 0 15 34 1 0 16 17 1 0 16 35 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 25 1 0 21 22 1 0 21 36 1 0 22 23 1 0 22 37 1 0 23 24 1 0 24 38 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 38 39 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.829689 0.889241 -0.987264 0 M V30 2 O 2.186538 0.011547 -0.051106 0 M V30 3 C 2.940979 -0.455565 1.034292 0 VAL=3 M V30 4 C 2.209822 -1.254245 1.943237 0 VAL=3 M V30 5 C 2.805978 -1.749044 3.071675 0 VAL=3 M V30 6 C 4.166181 -1.456409 3.342882 0 VAL=3 M V30 7 C 4.800643 -1.904693 4.526410 0 VAL=3 M V30 8 C 6.124425 -1.602733 4.788292 0 VAL=3 M V30 9 C 6.696514 -1.893710 6.127365 0 VAL=3 M V30 10 C 7.543241 -2.986274 6.320116 0 VAL=3 M V30 11 C 7.911173 -3.913078 5.111198 0 VAL=3 M V30 12 O 8.596598 -4.899894 5.400331 0 VAL=1 M V30 13 O 7.463227 -3.533438 4.014352 0 VAL=1 M V30 14 C 8.009631 -3.265859 7.596758 0 VAL=3 M V30 15 C 7.624579 -2.487882 8.679376 0 VAL=3 M V30 16 C 6.773509 -1.408423 8.486809 0 VAL=3 M V30 17 C 6.297642 -1.101380 7.215578 0 VAL=3 M V30 18 C 5.333843 0.070725 7.063146 0 VAL=3 M V30 19 O 4.490039 0.254042 7.931877 0 VAL=1 M V30 20 O 5.463246 0.771482 5.994394 0 M V30 21 C 6.871808 -0.880876 3.817305 0 VAL=3 M V30 22 C 6.289273 -0.434940 2.661347 0 VAL=3 M V30 23 C 4.910216 -0.673827 2.405875 0 VAL=3 M V30 24 C 4.269797 -0.178708 1.241390 0 VAL=3 M V30 25 Li 4.609652 0.961975 4.616084 0 VAL=1 M V30 26 Li 0.597575 -0.735366 0.193998 0 VAL=-1 M V30 27 H 2.069338 1.157977 -1.724627 0 M V30 28 H 3.664415 0.372032 -1.481187 0 M V30 29 H 3.188548 1.791259 -0.476052 0 M V30 30 H 1.136285 -1.458153 1.723306 0 M V30 31 H 2.249813 -2.360456 3.769070 0 M V30 32 H 4.237087 -2.524344 5.223217 0 M V30 33 H 8.657298 -4.121186 7.743455 0 M V30 34 H 7.982598 -2.722914 9.674733 0 M V30 35 H 6.451056 -0.802611 9.325330 0 M V30 36 H 7.934690 -0.725152 3.991288 0 M V30 37 H 6.882667 0.081306 1.905605 0 M V30 38 H 4.848275 0.411239 0.539832 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 3 4 M V30 7 1 3 24 M V30 8 1 4 5 M V30 9 1 4 30 M V30 10 1 5 6 M V30 11 1 5 31 M V30 12 1 6 7 M V30 13 1 6 23 M V30 14 1 7 8 M V30 15 1 7 32 M V30 16 1 8 9 M V30 17 1 8 21 M V30 18 1 9 10 M V30 19 1 9 17 M V30 20 1 10 11 M V30 21 1 10 14 M V30 22 1 11 12 M V30 23 1 11 13 M V30 24 1 14 15 M V30 25 1 14 33 M V30 26 1 15 16 M V30 27 1 15 34 M V30 28 1 16 17 M V30 29 1 16 35 M V30 30 1 17 18 M V30 31 1 18 19 M V30 32 1 18 20 M V30 33 1 20 25 M V30 34 1 21 22 M V30 35 1 21 36 M V30 36 1 22 23 M V30 37 1 22 37 M V30 38 1 23 24 M V30 39 1 24 38 M V30 END BOND M V30 END CTAB M END [\V3000]

4e51d49b835ba537ebfce761df399dc2be8c2b6de268b0f34e83d9ff03acdcdb

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

[XYZ] 39 Li1 H18 C13 S2 N1 O4 C 2.672 0.136 -0.569 C 1.180 0.081 -0.412 C 0.587 0.559 0.752 C -0.783 0.520 0.886 C -1.594 0.010 -0.115 C -3.076 0.032 0.064 C -3.667 1.385 -0.331 C -3.489 1.597 -1.826 S -4.073 3.211 -2.427 C -5.141 1.417 -0.023 O -5.948 1.227 -0.917 N -5.548 1.634 1.238 C -4.780 1.970 2.405 C -4.876 0.912 3.460 S -3.886 1.397 4.908 O -3.135 2.583 4.484 O -4.863 1.683 5.957 O -3.023 0.251 5.208 C -1.001 -0.471 -1.271 C 0.377 -0.434 -1.418 Li -2.942 0.677 2.447 H 2.991 1.172 -0.695 H 2.986 -0.437 -1.441 H 3.159 -0.264 0.321 H 1.208 0.957 1.548 H -1.265 0.881 1.801 H -3.296 -0.139 1.122 H -3.544 -0.737 -0.551 H -3.132 2.177 0.204 H -4.030 0.816 -2.368 H -2.431 1.554 -2.089 H -5.346 2.944 -2.142 H -6.548 1.647 1.357 H -5.110 2.926 2.807 H -3.732 2.015 2.125 H -4.470 -0.027 3.078 H -5.901 0.765 3.788 H -1.623 -0.884 -2.060 H 0.836 -0.814 -2.325[\XYZ]

[V2000] ChemNLP 3D 39 38 0 0 0 0 0 0 0 0999 V2000 2.6723 0.1361 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 0.0813 -0.4122 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5875 0.5585 0.7519 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7828 0.5197 0.8862 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5942 0.0104 -0.1146 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0762 0.0318 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6666 1.3846 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 1.5965 -1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0730 3.2113 -2.4268 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 1.4174 -0.0229 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.9484 1.2270 -0.9168 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.5476 1.6341 1.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7798 1.9698 2.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8763 0.9119 3.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 1.3972 4.9082 S 0 0 0 0 0 4 0 0 0 0 0 0 -3.1351 2.5835 4.4844 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.8631 1.6827 5.9571 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0231 0.2509 5.2082 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.0008 -0.4711 -1.2714 C 0 0 0 0 0 3 0 0 0 0 0 0 0.3773 -0.4344 -1.4177 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9424 0.6767 2.4471 Li 0 0 0 0 0 15 0 0 0 0 0 0 2.9915 1.1723 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 -0.4373 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1589 -0.2636 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 0.9573 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2652 0.8808 1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2964 -0.1395 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5443 -0.7370 -0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1321 2.1767 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0305 0.8156 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4306 1.5536 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3462 2.9437 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5483 1.6472 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1104 2.9261 2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7319 2.0147 2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4704 -0.0271 3.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9007 0.7649 3.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6227 -0.8839 -2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 -0.8139 -2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 25 1 0 4 5 1 0 4 26 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 27 1 0 6 28 1 0 7 8 1 0 7 10 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 33 1 0 13 14 1 0 13 34 1 0 13 35 1 0 14 15 1 0 14 36 1 0 14 37 1 0 15 16 1 0 15 17 1 0 15 18 1 0 19 20 1 0 19 38 1 0 20 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.672295 0.136084 -0.568951 0 M V30 2 C 1.179513 0.081275 -0.412217 0 VAL=3 M V30 3 C 0.587486 0.558544 0.751949 0 VAL=3 M V30 4 C -0.782841 0.519676 0.886167 0 VAL=3 M V30 5 C -1.594250 0.010416 -0.114551 0 VAL=3 M V30 6 C -3.076225 0.031802 0.064478 0 M V30 7 C -3.666552 1.384559 -0.330521 0 M V30 8 C -3.488817 1.596527 -1.826417 0 M V30 9 S -4.072975 3.211325 -2.426850 0 M V30 10 C -5.141370 1.417402 -0.022874 0 VAL=3 M V30 11 O -5.948379 1.226977 -0.916774 0 VAL=1 M V30 12 N -5.547647 1.634138 1.238041 0 M V30 13 C -4.779843 1.969838 2.405007 0 M V30 14 C -4.876346 0.911945 3.460367 0 M V30 15 S -3.885512 1.397198 4.908222 0 VAL=4 M V30 16 O -3.135121 2.583470 4.484437 0 VAL=1 M V30 17 O -4.863093 1.682714 5.957111 0 VAL=1 M V30 18 O -3.023117 0.250881 5.208223 0 VAL=1 M V30 19 C -1.000798 -0.471141 -1.271438 0 VAL=3 M V30 20 C 0.377264 -0.434429 -1.417715 0 VAL=3 M V30 21 Li -2.942354 0.676722 2.447053 0 VAL=-1 M V30 22 H 2.991467 1.172267 -0.694755 0 M V30 23 H 2.985680 -0.437328 -1.440788 0 M V30 24 H 3.158897 -0.263623 0.321344 0 M V30 25 H 1.208327 0.957316 1.547642 0 M V30 26 H -1.265243 0.880836 1.801368 0 M V30 27 H -3.296446 -0.139483 1.122489 0 M V30 28 H -3.544268 -0.737020 -0.551138 0 M V30 29 H -3.132142 2.176738 0.204058 0 M V30 30 H -4.030457 0.815580 -2.367890 0 M V30 31 H -2.430618 1.553552 -2.089044 0 M V30 32 H -5.346157 2.943725 -2.142222 0 M V30 33 H -6.548327 1.647189 1.357391 0 M V30 34 H -5.110435 2.926054 2.807043 0 M V30 35 H -3.731911 2.014718 2.124850 0 M V30 36 H -4.470438 -0.027111 3.078320 0 M V30 37 H -5.900747 0.764905 3.787615 0 M V30 38 H -1.622684 -0.883902 -2.059558 0 M V30 39 H 0.836084 -0.813936 -2.324974 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 3 4 M V30 8 1 3 25 M V30 9 1 4 5 M V30 10 1 4 26 M V30 11 1 5 6 M V30 12 1 5 19 M V30 13 1 6 7 M V30 14 1 6 27 M V30 15 1 6 28 M V30 16 1 7 8 M V30 17 1 7 10 M V30 18 1 7 29 M V30 19 1 8 9 M V30 20 1 8 30 M V30 21 1 8 31 M V30 22 1 9 32 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 33 M V30 27 1 13 14 M V30 28 1 13 34 M V30 29 1 13 35 M V30 30 1 14 15 M V30 31 1 14 36 M V30 32 1 14 37 M V30 33 1 15 16 M V30 34 1 15 17 M V30 35 1 15 18 M V30 36 1 19 20 M V30 37 1 19 38 M V30 38 1 20 39 M V30 END BOND M V30 END CTAB M END [\V3000]

5292bbfd5b322e218a0154a105faaa0e9cfd420adff59b4784b51426144e6903

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

[XYZ] 39 Li1 H18 C13 S2 N1 O4 C 1.497 -1.501 -1.528 C 0.483 -0.593 -0.901 C -0.430 -1.104 0.014 C -1.371 -0.277 0.594 C -1.423 1.072 0.268 C -2.471 1.933 0.874 C -3.781 1.932 0.087 C -3.575 2.404 -1.331 S -2.915 4.096 -1.414 C -4.358 0.551 0.134 O -4.089 -0.269 -0.725 N -5.111 0.247 1.204 C -5.488 1.084 2.308 C -5.241 0.390 3.618 S -3.930 1.197 4.593 O -3.933 0.469 5.867 O -2.671 1.010 3.871 O -4.342 2.593 4.755 C -0.506 1.583 -0.640 C 0.442 0.757 -1.217 Li -3.796 2.801 2.071 H 1.004 -2.375 -1.955 H 2.202 -1.851 -0.776 H 2.043 -0.980 -2.310 H -0.400 -2.158 0.267 H -2.080 -0.676 1.317 H -2.147 2.974 0.959 H -2.682 1.566 1.880 H -4.453 2.650 0.564 H -4.524 2.368 -1.875 H -2.834 1.781 -1.840 H -3.843 4.589 -0.584 H -5.488 -0.685 1.192 H -6.530 1.361 2.222 H -4.892 1.980 2.295 H -4.914 -0.637 3.447 H -6.119 0.388 4.259 H -0.548 2.640 -0.891 H 1.148 1.162 -1.936[\XYZ]

[V2000] ChemNLP 3D 39 38 0 0 0 0 0 0 0 0999 V2000 1.4974 -1.5014 -1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 -0.5927 -0.9011 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4299 -1.1035 0.0139 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3714 -0.2767 0.5937 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4232 1.0723 0.2683 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4708 1.9333 0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7808 1.9321 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5753 2.4036 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 4.0960 -1.4138 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3576 0.5511 0.1343 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.0892 -0.2691 -0.7250 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.1108 0.2466 1.2042 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4880 1.0840 2.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2406 0.3897 3.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9304 1.1969 4.5933 S 0 0 0 0 0 4 0 0 0 0 0 0 -3.9334 0.4690 5.8671 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.6712 1.0101 3.8712 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.3418 2.5934 4.7549 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.5064 1.5831 -0.6397 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4422 0.7574 -1.2175 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.7960 2.8008 2.0709 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.0035 -2.3755 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 -1.8513 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0433 -0.9805 -2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4002 -2.1585 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0801 -0.6757 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 2.9737 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6825 1.5660 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4528 2.6497 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5243 2.3677 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 1.7811 -1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8426 4.5890 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4876 -0.6853 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5300 1.3614 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8920 1.9805 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9140 -0.6374 3.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1186 0.3878 4.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5475 2.6400 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1482 1.1619 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 25 1 0 4 5 1 0 4 26 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 27 1 0 6 28 1 0 7 8 1 0 7 10 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 33 1 0 13 14 1 0 13 34 1 0 13 35 1 0 14 15 1 0 14 36 1 0 14 37 1 0 15 16 1 0 15 17 1 0 15 18 1 0 19 20 1 0 19 38 1 0 20 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.497430 -1.501377 -1.528360 0 M V30 2 C 0.483477 -0.592734 -0.901123 0 VAL=3 M V30 3 C -0.429868 -1.103546 0.013883 0 VAL=3 M V30 4 C -1.371392 -0.276741 0.593736 0 VAL=3 M V30 5 C -1.423183 1.072338 0.268307 0 VAL=3 M V30 6 C -2.470771 1.933328 0.873538 0 M V30 7 C -3.780753 1.932091 0.087195 0 M V30 8 C -3.575335 2.403574 -1.330575 0 M V30 9 S -2.915046 4.096041 -1.413822 0 M V30 10 C -4.357599 0.551074 0.134291 0 VAL=3 M V30 11 O -4.089227 -0.269146 -0.725041 0 VAL=1 M V30 12 N -5.110772 0.246579 1.204218 0 M V30 13 C -5.488030 1.084023 2.308077 0 M V30 14 C -5.240571 0.389681 3.618239 0 M V30 15 S -3.930417 1.196917 4.593284 0 VAL=4 M V30 16 O -3.933371 0.468951 5.867077 0 VAL=1 M V30 17 O -2.671164 1.010140 3.871187 0 VAL=1 M V30 18 O -4.341810 2.593397 4.754887 0 VAL=1 M V30 19 C -0.506411 1.583131 -0.639706 0 VAL=3 M V30 20 C 0.442179 0.757385 -1.217489 0 VAL=3 M V30 21 Li -3.796047 2.800818 2.070947 0 VAL=-1 M V30 22 H 1.003527 -2.375485 -1.954581 0 M V30 23 H 2.202111 -1.851279 -0.775567 0 M V30 24 H 2.043288 -0.980480 -2.310319 0 M V30 25 H -0.400184 -2.158476 0.267406 0 M V30 26 H -2.080059 -0.675727 1.317337 0 M V30 27 H -2.147160 2.973685 0.958509 0 M V30 28 H -2.682464 1.566019 1.879583 0 M V30 29 H -4.452783 2.649736 0.563876 0 M V30 30 H -4.524335 2.367665 -1.875383 0 M V30 31 H -2.833550 1.781070 -1.839675 0 M V30 32 H -3.842591 4.588981 -0.584106 0 M V30 33 H -5.487650 -0.685292 1.191928 0 M V30 34 H -6.530033 1.361382 2.221622 0 M V30 35 H -4.891970 1.980477 2.295129 0 M V30 36 H -4.914011 -0.637351 3.446892 0 M V30 37 H -6.118554 0.387835 4.258622 0 M V30 38 H -0.547525 2.639953 -0.891116 0 M V30 39 H 1.148233 1.161919 -1.936032 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 3 4 M V30 8 1 3 25 M V30 9 1 4 5 M V30 10 1 4 26 M V30 11 1 5 6 M V30 12 1 5 19 M V30 13 1 6 7 M V30 14 1 6 27 M V30 15 1 6 28 M V30 16 1 7 8 M V30 17 1 7 10 M V30 18 1 7 29 M V30 19 1 8 9 M V30 20 1 8 30 M V30 21 1 8 31 M V30 22 1 9 32 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 33 M V30 27 1 13 14 M V30 28 1 13 34 M V30 29 1 13 35 M V30 30 1 14 15 M V30 31 1 14 36 M V30 32 1 14 37 M V30 33 1 15 16 M V30 34 1 15 17 M V30 35 1 15 18 M V30 36 1 19 20 M V30 37 1 19 38 M V30 38 1 20 39 M V30 END BOND M V30 END CTAB M END [\V3000]

6a6747b9b152b88c7cda1e36c488af04323d4d4ceaca5d0d3bd89ad99fe56195

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

[XYZ] 39 Li1 H18 C13 S2 N1 O4 C 1.061 -0.423 2.007 C 0.048 -0.215 0.919 C -0.884 -1.199 0.626 C -1.966 -0.919 -0.197 C -2.108 0.342 -0.755 C -3.417 0.830 -1.304 C -4.043 1.695 -0.214 C -4.681 2.952 -0.764 S -3.417 4.147 -1.296 C -5.028 0.937 0.628 O -5.622 -0.022 0.179 N -5.312 1.459 1.842 C -4.561 2.405 2.623 C -3.916 1.767 3.826 S -2.587 0.597 3.369 O -2.656 -0.446 4.405 O -2.936 0.089 2.042 O -1.302 1.305 3.406 C -1.100 1.279 -0.564 C -0.042 1.015 0.278 Li -2.539 2.782 1.447 H 0.619 -0.052 2.939 H 1.976 0.138 1.810 H 1.294 -1.481 2.126 H -0.809 -2.167 1.111 H -2.742 -1.665 -0.345 H -4.089 0.003 -1.550 H -3.237 1.458 -2.181 H -3.224 2.038 0.409 H -5.297 3.438 0.001 H -5.279 2.731 -1.651 H -2.797 4.060 -0.101 H -5.980 0.912 2.365 H -5.226 3.198 2.957 H -3.780 2.851 2.031 H -4.641 1.177 4.383 H -3.474 2.520 4.475 H -1.210 2.266 -1.014 H 0.693 1.785 0.495[\XYZ]

[V2000] ChemNLP 3D 39 38 0 0 0 0 0 0 0 0999 V2000 1.0607 -0.4227 2.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0478 -0.2151 0.9186 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8844 -1.1995 0.6258 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9661 -0.9193 -0.1970 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1080 0.3417 -0.7546 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.4167 0.8302 -1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0431 1.6953 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6806 2.9523 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 4.1469 -1.2957 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0283 0.9367 0.6282 C 0 0 0 0 0 3 0 0 0 0 0 0 -5.6217 -0.0218 0.1795 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.3124 1.4590 1.8417 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5606 2.4046 2.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9160 1.7669 3.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5870 0.5970 3.3688 S 0 0 0 0 0 4 0 0 0 0 0 0 -2.6559 -0.4463 4.4046 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.9361 0.0891 2.0418 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.3023 1.3053 3.4063 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.1004 1.2787 -0.5642 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0416 1.0151 0.2779 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5387 2.7817 1.4472 Li 0 0 0 0 0 15 0 0 0 0 0 0 0.6188 -0.0523 2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 0.1380 1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 -1.4809 2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 -2.1674 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7424 -1.6650 -0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0885 0.0029 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2366 1.4584 -2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 2.0375 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2965 3.4377 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2793 2.7308 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7971 4.0600 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9800 0.9119 2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2258 3.1977 2.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7804 2.8513 2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 1.1771 4.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 2.5200 4.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 2.2660 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 1.7852 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 25 1 0 4 5 1 0 4 26 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 27 1 0 6 28 1 0 7 8 1 0 7 10 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 33 1 0 13 14 1 0 13 34 1 0 13 35 1 0 14 15 1 0 14 36 1 0 14 37 1 0 15 16 1 0 15 17 1 0 15 18 1 0 19 20 1 0 19 38 1 0 20 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.060711 -0.422720 2.007458 0 M V30 2 C 0.047810 -0.215061 0.918556 0 VAL=3 M V30 3 C -0.884375 -1.199493 0.625814 0 VAL=3 M V30 4 C -1.966101 -0.919335 -0.196961 0 VAL=3 M V30 5 C -2.108050 0.341746 -0.754614 0 VAL=3 M V30 6 C -3.416677 0.830228 -1.303899 0 M V30 7 C -4.043066 1.695334 -0.213855 0 M V30 8 C -4.680628 2.952256 -0.764394 0 M V30 9 S -3.417332 4.146946 -1.295701 0 M V30 10 C -5.028315 0.936722 0.628191 0 VAL=3 M V30 11 O -5.621664 -0.021760 0.179459 0 VAL=1 M V30 12 N -5.312436 1.458995 1.841745 0 M V30 13 C -4.560572 2.404598 2.622878 0 M V30 14 C -3.915968 1.766905 3.825535 0 M V30 15 S -2.587031 0.597038 3.368751 0 VAL=4 M V30 16 O -2.655940 -0.446319 4.404608 0 VAL=1 M V30 17 O -2.936093 0.089144 2.041847 0 VAL=1 M V30 18 O -1.302268 1.305303 3.406339 0 VAL=1 M V30 19 C -1.100385 1.278675 -0.564176 0 VAL=3 M V30 20 C -0.041583 1.015058 0.277941 0 VAL=3 M V30 21 Li -2.538719 2.781664 1.447229 0 VAL=-1 M V30 22 H 0.618849 -0.052263 2.939403 0 M V30 23 H 1.976128 0.138033 1.809785 0 M V30 24 H 1.293974 -1.480931 2.126488 0 M V30 25 H -0.808932 -2.167410 1.110617 0 M V30 26 H -2.742447 -1.665015 -0.345218 0 M V30 27 H -4.088501 0.002935 -1.550062 0 M V30 28 H -3.236588 1.458441 -2.181347 0 M V30 29 H -3.224339 2.037539 0.409313 0 M V30 30 H -5.296543 3.437741 0.000580 0 M V30 31 H -5.279289 2.730848 -1.650965 0 M V30 32 H -2.797147 4.060024 -0.101005 0 M V30 33 H -5.979973 0.911870 2.365171 0 M V30 34 H -5.225784 3.197676 2.957001 0 M V30 35 H -3.780380 2.851304 2.031000 0 M V30 36 H -4.641203 1.177065 4.382921 0 M V30 37 H -3.473852 2.520037 4.474526 0 M V30 38 H -1.210354 2.265972 -1.014499 0 M V30 39 H 0.693355 1.785228 0.494922 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 3 4 M V30 8 1 3 25 M V30 9 1 4 5 M V30 10 1 4 26 M V30 11 1 5 6 M V30 12 1 5 19 M V30 13 1 6 7 M V30 14 1 6 27 M V30 15 1 6 28 M V30 16 1 7 8 M V30 17 1 7 10 M V30 18 1 7 29 M V30 19 1 8 9 M V30 20 1 8 30 M V30 21 1 8 31 M V30 22 1 9 32 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 33 M V30 27 1 13 14 M V30 28 1 13 34 M V30 29 1 13 35 M V30 30 1 14 15 M V30 31 1 14 36 M V30 32 1 14 37 M V30 33 1 15 16 M V30 34 1 15 17 M V30 35 1 15 18 M V30 36 1 19 20 M V30 37 1 19 38 M V30 38 1 20 39 M V30 END BOND M V30 END CTAB M END [\V3000]

acc6310a8d628dc21acda3195186c6a11dacc6820f6f9c1248e7610db1718e8c

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

[XYZ] 39 Li1 H18 C13 S2 N1 O4 C 2.752 -1.257 -0.104 C 1.470 -0.492 -0.270 C 1.156 0.562 0.570 C -0.026 1.273 0.410 C -0.903 0.928 -0.601 C -2.213 1.590 -0.875 C -2.630 2.749 -0.010 C -3.790 3.507 -0.662 S -5.271 2.556 -1.119 C -2.935 2.203 1.367 O -2.155 2.334 2.290 N -4.060 1.478 1.439 C -4.494 0.883 2.671 C -5.803 1.448 3.150 S -6.189 0.445 4.608 O -6.291 -0.922 4.080 O -5.027 0.632 5.487 O -7.443 0.949 5.176 C -0.586 -0.134 -1.436 C 0.583 -0.844 -1.285 Li -3.153 0.487 -2.382 H 3.253 -0.964 0.818 H 3.415 -1.055 -0.946 H 2.550 -2.328 -0.081 H 1.842 0.832 1.366 H -0.262 2.086 1.091 H -2.983 0.810 -0.798 H -2.218 1.889 -1.935 H -1.795 3.447 0.088 H -3.417 3.984 -1.576 H -4.158 4.276 0.021 H -4.593 1.695 -1.901 H -4.737 1.533 0.677 H -3.718 1.061 3.421 H -4.613 -0.195 2.525 H -6.585 1.317 2.405 H -5.720 2.493 3.432 H -1.328 -0.378 -2.213 H 0.820 -1.674 -1.942[\XYZ]

[V2000] ChemNLP 3D 39 38 0 0 0 0 0 0 0 0999 V2000 2.7518 -1.2569 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 -0.4924 -0.2705 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1564 0.5624 0.5696 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.0262 1.2731 0.4105 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9033 0.9282 -0.6011 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2127 1.5897 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 2.7491 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7898 3.5074 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2709 2.5561 -1.1190 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 2.2034 1.3672 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1550 2.3341 2.2905 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.0599 1.4781 1.4389 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4939 0.8825 2.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8033 1.4476 3.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1890 0.4454 4.6077 S 0 0 0 0 0 4 0 0 0 0 0 0 -6.2909 -0.9223 4.0803 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.0274 0.6321 5.4868 O 0 0 0 0 0 1 0 0 0 0 0 0 -7.4429 0.9495 5.1758 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.5862 -0.1341 -1.4364 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5826 -0.8436 -1.2853 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1532 0.4866 -2.3824 Li 0 0 0 0 0 15 0 0 0 0 0 0 3.2529 -0.9642 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4152 -1.0546 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5495 -2.3282 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 0.8321 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 2.0856 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9828 0.8105 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 1.8886 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 3.4467 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 3.9836 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1582 4.2758 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5934 1.6955 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7366 1.5333 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7178 1.0614 3.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6125 -0.1954 2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5845 1.3174 2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7199 2.4932 3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3277 -0.3775 -2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 -1.6743 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 20 1 0 3 4 1 0 3 25 1 0 4 5 1 0 4 26 1 0 5 6 1 0 5 19 1 0 6 7 1 0 6 27 1 0 6 28 1 0 7 8 1 0 7 10 1 0 7 29 1 0 8 9 1 0 8 30 1 0 8 31 1 0 9 32 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 33 1 0 13 14 1 0 13 34 1 0 13 35 1 0 14 15 1 0 14 36 1 0 14 37 1 0 15 16 1 0 15 17 1 0 15 18 1 0 19 20 1 0 19 38 1 0 20 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.751824 -1.256864 -0.103798 0 M V30 2 C 1.469651 -0.492393 -0.270460 0 VAL=3 M V30 3 C 1.156398 0.562368 0.569609 0 VAL=3 M V30 4 C -0.026165 1.273077 0.410490 0 VAL=3 M V30 5 C -0.903314 0.928201 -0.601060 0 VAL=3 M V30 6 C -2.212710 1.589722 -0.875221 0 M V30 7 C -2.630039 2.749073 -0.009759 0 M V30 8 C -3.789772 3.507368 -0.662346 0 M V30 9 S -5.270932 2.556097 -1.118979 0 M V30 10 C -2.934546 2.203396 1.367197 0 VAL=3 M V30 11 O -2.155006 2.334079 2.290489 0 VAL=1 M V30 12 N -4.059867 1.478141 1.438868 0 M V30 13 C -4.493880 0.882529 2.671387 0 M V30 14 C -5.803296 1.447601 3.149752 0 M V30 15 S -6.189042 0.445433 4.607701 0 VAL=4 M V30 16 O -6.290926 -0.922329 4.080321 0 VAL=1 M V30 17 O -5.027386 0.632055 5.486813 0 VAL=1 M V30 18 O -7.442909 0.949470 5.175793 0 VAL=1 M V30 19 C -0.586211 -0.134065 -1.436436 0 VAL=3 M V30 20 C 0.582600 -0.843587 -1.285256 0 VAL=3 M V30 21 Li -3.153153 0.486551 -2.382357 0 VAL=-1 M V30 22 H 3.252885 -0.964210 0.818362 0 M V30 23 H 3.415175 -1.054609 -0.946488 0 M V30 24 H 2.549514 -2.328206 -0.080551 0 M V30 25 H 1.842381 0.832127 1.366136 0 M V30 26 H -0.262215 2.085646 1.091100 0 M V30 27 H -2.982775 0.810461 -0.797929 0 M V30 28 H -2.218428 1.888601 -1.934648 0 M V30 29 H -1.794797 3.446716 0.087698 0 M V30 30 H -3.417281 3.983618 -1.575917 0 M V30 31 H -4.158222 4.275787 0.021210 0 M V30 32 H -4.593393 1.695465 -1.901425 0 M V30 33 H -4.736562 1.533257 0.676620 0 M V30 34 H -3.717835 1.061432 3.420556 0 M V30 35 H -4.612540 -0.195429 2.524851 0 M V30 36 H -6.584523 1.317433 2.405327 0 M V30 37 H -5.719942 2.493164 3.431836 0 M V30 38 H -1.327699 -0.377550 -2.212818 0 M V30 39 H 0.820109 -1.674341 -1.941515 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 2 3 M V30 6 1 2 20 M V30 7 1 3 4 M V30 8 1 3 25 M V30 9 1 4 5 M V30 10 1 4 26 M V30 11 1 5 6 M V30 12 1 5 19 M V30 13 1 6 7 M V30 14 1 6 27 M V30 15 1 6 28 M V30 16 1 7 8 M V30 17 1 7 10 M V30 18 1 7 29 M V30 19 1 8 9 M V30 20 1 8 30 M V30 21 1 8 31 M V30 22 1 9 32 M V30 23 1 10 11 M V30 24 1 10 12 M V30 25 1 12 13 M V30 26 1 12 33 M V30 27 1 13 14 M V30 28 1 13 34 M V30 29 1 13 35 M V30 30 1 14 15 M V30 31 1 14 36 M V30 32 1 14 37 M V30 33 1 15 16 M V30 34 1 15 17 M V30 35 1 15 18 M V30 36 1 19 20 M V30 37 1 19 38 M V30 38 1 20 39 M V30 END BOND M V30 END CTAB M END [\V3000]

6ed83f965387d602c976dd6f620bab1f745360e5396949d5dfa64826656c933b

[H]C1C([H])C(C(O)C2C([H])C(Br)C([H])C(C([H])([H])C(O)O)C2N([H])[H])C([H])C([H])C1Cl.[Li]

[XYZ] 32 Li1 H10 C15 Br1 N1 Cl1 O3 N -3.853 0.970 0.218 C -2.777 0.385 0.838 C -2.430 -0.951 0.542 C -2.952 -1.596 -0.722 C -2.190 -0.864 -1.835 O -2.689 0.189 -2.303 O -1.052 -1.270 -2.155 C -1.496 -1.606 1.327 C -0.918 -0.974 2.425 Br 0.275 -1.943 3.553 C -1.195 0.353 2.680 C -2.091 1.055 1.866 C -2.229 2.510 2.104 O -2.265 2.995 3.216 C -2.223 3.396 0.892 C -1.591 3.044 -0.304 C -1.547 3.926 -1.369 C -2.120 5.185 -1.244 Cl -2.049 6.292 -2.552 C -2.749 5.560 -0.060 C -2.784 4.675 1.004 Li -0.922 0.489 -2.560 H -4.092 0.649 -0.712 H -3.992 1.958 0.355 H -4.029 -1.447 -0.841 H -2.721 -2.666 -0.743 H -1.223 -2.631 1.097 H -0.701 0.878 3.488 H -1.111 2.070 -0.397 H -1.050 3.643 -2.293 H -3.196 6.546 0.030 H -3.271 4.957 1.931[\XYZ]

[V2000] ChemNLP 3D 32 32 0 0 0 0 0 0 0 0999 V2000 -3.8532 0.9701 0.2182 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7769 0.3851 0.8382 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4301 -0.9505 0.5421 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9523 -1.5959 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1905 -0.8642 -1.8348 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.6887 0.1891 -2.3029 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.0517 -1.2696 -2.1553 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.4965 -1.6065 1.3265 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9181 -0.9736 2.4250 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2748 -1.9426 3.5527 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1946 0.3534 2.6802 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0911 1.0555 1.8662 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2287 2.5101 2.1038 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2647 2.9948 3.2164 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2227 3.3961 0.8924 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5914 3.0444 -0.3044 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5466 3.9257 -1.3693 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1195 5.1849 -1.2440 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.0494 6.2921 -2.5524 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 5.5602 -0.0602 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7842 4.6755 1.0035 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9223 0.4891 -2.5602 Li 0 0 0 0 0 15 0 0 0 0 0 0 -4.0917 0.6490 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9925 1.9577 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0289 -1.4473 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7209 -2.6659 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2234 -2.6308 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 0.8781 3.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 2.0696 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 3.6432 -2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1962 6.5461 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2710 4.9574 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 25 1 0 4 26 1 0 5 6 1 0 5 7 1 0 8 9 1 0 8 27 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 28 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 29 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 31 1 0 21 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 N -3.853219 0.970096 0.218207 0 M V30 2 C -2.776895 0.385112 0.838237 0 VAL=3 M V30 3 C -2.430118 -0.950544 0.542098 0 VAL=3 M V30 4 C -2.952274 -1.595891 -0.722297 0 M V30 5 C -2.190479 -0.864248 -1.834762 0 VAL=3 M V30 6 O -2.688653 0.189140 -2.302901 0 VAL=1 M V30 7 O -1.051720 -1.269617 -2.155301 0 VAL=1 M V30 8 C -1.496482 -1.606471 1.326535 0 VAL=3 M V30 9 C -0.918097 -0.973628 2.425019 0 VAL=3 M V30 10 Br 0.274785 -1.942564 3.552692 0 M V30 11 C -1.194591 0.353355 2.680247 0 VAL=3 M V30 12 C -2.091098 1.055452 1.866192 0 VAL=3 M V30 13 C -2.228732 2.510102 2.103823 0 VAL=3 M V30 14 O -2.264659 2.994778 3.216437 0 VAL=1 M V30 15 C -2.222672 3.396084 0.892392 0 VAL=3 M V30 16 C -1.591392 3.044385 -0.304381 0 VAL=3 M V30 17 C -1.546571 3.925730 -1.369264 0 VAL=3 M V30 18 C -2.119519 5.184945 -1.243969 0 VAL=3 M V30 19 Cl -2.049425 6.292093 -2.552396 0 M V30 20 C -2.749120 5.560209 -0.060163 0 VAL=3 M V30 21 C -2.784229 4.675469 1.003510 0 VAL=3 M V30 22 Li -0.922278 0.489072 -2.560249 0 VAL=-1 M V30 23 H -4.091714 0.649043 -0.712169 0 M V30 24 H -3.992490 1.957730 0.354939 0 M V30 25 H -4.028931 -1.447316 -0.840990 0 M V30 26 H -2.720859 -2.665899 -0.743258 0 M V30 27 H -1.223423 -2.630783 1.097429 0 M V30 28 H -0.701050 0.878067 3.487692 0 M V30 29 H -1.111330 2.069601 -0.397034 0 M V30 30 H -1.049921 3.643188 -2.292517 0 M V30 31 H -3.196196 6.546132 0.029507 0 M V30 32 H -3.270977 4.957375 1.931452 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 2 3 M V30 5 1 2 12 M V30 6 1 3 4 M V30 7 1 3 8 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 4 26 M V30 11 1 5 6 M V30 12 1 5 7 M V30 13 1 8 9 M V30 14 1 8 27 M V30 15 1 9 10 M V30 16 1 9 11 M V30 17 1 11 12 M V30 18 1 11 28 M V30 19 1 12 13 M V30 20 1 13 14 M V30 21 1 13 15 M V30 22 1 15 16 M V30 23 1 15 21 M V30 24 1 16 17 M V30 25 1 16 29 M V30 26 1 17 18 M V30 27 1 17 30 M V30 28 1 18 19 M V30 29 1 18 20 M V30 30 1 20 21 M V30 31 1 20 31 M V30 32 1 21 32 M V30 END BOND M V30 END CTAB M END [\V3000]

10de979418b2e122f15f0d6f08fdc9f981fc95c4aa255d0b86ed7b7ea69e1916

[H]C1C([H])C(C(O[Li])C2C([H])C(Br)C([H])C(C([H])([H])C(O)O)C2N([H])[H])C([H])C([H])C1Cl

[XYZ] 32 Li1 H10 C15 Br1 N1 Cl1 O3 N -0.815 1.009 -0.910 C -1.353 0.358 0.146 C -1.461 -1.067 0.087 C -1.093 -1.795 -1.147 C -2.164 -1.464 -2.329 O -1.878 -0.444 -2.969 O -3.088 -2.258 -2.415 C -1.928 -1.759 1.189 C -2.227 -1.097 2.385 Br -2.839 -2.076 3.903 C -2.069 0.257 2.475 C -1.674 1.031 1.352 C -1.626 2.460 1.566 O -1.433 2.900 2.731 C -1.907 3.452 0.510 C -1.294 4.709 0.589 C -1.613 5.702 -0.318 C -2.571 5.460 -1.298 Cl -2.977 6.698 -2.413 C -3.213 4.226 -1.368 C -2.880 3.226 -0.471 Li -1.745 2.294 4.267 H -0.929 0.585 -1.838 H -0.790 2.017 -0.905 H -1.100 -2.873 -0.979 H -0.112 -1.489 -1.512 H -2.029 -2.836 1.144 H -2.341 0.773 3.417 H -0.552 4.890 1.361 H -1.128 6.670 -0.265 H -3.975 4.054 -2.119 H -3.401 2.276 -0.508[\XYZ]

[V2000] ChemNLP 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -0.8155 1.0094 -0.9105 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3528 0.3578 0.1456 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4609 -1.0672 0.0867 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0931 -1.7953 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 -1.4640 -2.3292 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8778 -0.4439 -2.9690 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0878 -2.2582 -2.4149 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.9278 -1.7587 1.1893 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2274 -1.0965 2.3849 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8392 -2.0763 3.9028 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0689 0.2573 2.4752 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6739 1.0308 1.3518 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6258 2.4605 1.5660 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4328 2.9000 2.7306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 3.4518 0.5098 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2939 4.7091 0.5887 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6126 5.7024 -0.3182 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5715 5.4596 -1.2976 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9772 6.6983 -2.4127 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2127 4.2260 -1.3681 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8801 3.2264 -0.4714 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7453 2.2938 4.2672 Li 0 0 0 0 0 1 0 0 0 0 0 0 -0.9291 0.5854 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 2.0169 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0996 -2.8726 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 -1.4887 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0290 -2.8364 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 0.7734 3.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5517 4.8902 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1283 6.6703 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9752 4.0535 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4012 2.2756 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 25 1 0 4 26 1 0 5 6 1 0 5 7 1 0 8 9 1 0 8 27 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 28 1 0 12 13 1 0 13 14 1 0 13 15 1 0 14 22 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 29 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 31 1 0 21 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 N -0.815483 1.009417 -0.910469 0 M V30 2 C -1.352802 0.357798 0.145558 0 VAL=3 M V30 3 C -1.460947 -1.067161 0.086694 0 VAL=3 M V30 4 C -1.093092 -1.795253 -1.147216 0 M V30 5 C -2.163763 -1.464040 -2.329211 0 VAL=3 M V30 6 O -1.877825 -0.443936 -2.968985 0 VAL=1 M V30 7 O -3.087768 -2.258193 -2.414933 0 VAL=1 M V30 8 C -1.927793 -1.758703 1.189264 0 VAL=3 M V30 9 C -2.227433 -1.096540 2.384938 0 VAL=3 M V30 10 Br -2.839156 -2.076260 3.902753 0 M V30 11 C -2.068919 0.257345 2.475192 0 VAL=3 M V30 12 C -1.673948 1.030842 1.351814 0 VAL=3 M V30 13 C -1.625798 2.460452 1.565999 0 VAL=3 M V30 14 O -1.432835 2.900010 2.730601 0 M V30 15 C -1.906592 3.451804 0.509797 0 VAL=3 M V30 16 C -1.293938 4.709052 0.588684 0 VAL=3 M V30 17 C -1.612551 5.702401 -0.318188 0 VAL=3 M V30 18 C -2.571462 5.459575 -1.297597 0 VAL=3 M V30 19 Cl -2.977201 6.698287 -2.412651 0 M V30 20 C -3.212660 4.226008 -1.368113 0 VAL=3 M V30 21 C -2.880130 3.226382 -0.471396 0 VAL=3 M V30 22 Li -1.745347 2.293772 4.267172 0 VAL=1 M V30 23 H -0.929127 0.585406 -1.838454 0 M V30 24 H -0.789985 2.016870 -0.905425 0 M V30 25 H -1.099639 -2.872596 -0.979160 0 M V30 26 H -0.112281 -1.488704 -1.511713 0 M V30 27 H -2.029017 -2.836402 1.143752 0 M V30 28 H -2.340890 0.773406 3.417005 0 M V30 29 H -0.551695 4.890165 1.360534 0 M V30 30 H -1.128298 6.670281 -0.264879 0 M V30 31 H -3.975247 4.053529 -2.118707 0 M V30 32 H -3.401181 2.275606 -0.507947 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 2 3 M V30 5 1 2 12 M V30 6 1 3 4 M V30 7 1 3 8 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 4 26 M V30 11 1 5 6 M V30 12 1 5 7 M V30 13 1 8 9 M V30 14 1 8 27 M V30 15 1 9 10 M V30 16 1 9 11 M V30 17 1 11 12 M V30 18 1 11 28 M V30 19 1 12 13 M V30 20 1 13 14 M V30 21 1 13 15 M V30 22 1 14 22 M V30 23 1 15 16 M V30 24 1 15 21 M V30 25 1 16 17 M V30 26 1 16 29 M V30 27 1 17 18 M V30 28 1 17 30 M V30 29 1 18 19 M V30 30 1 18 20 M V30 31 1 20 21 M V30 32 1 20 31 M V30 33 1 21 32 M V30 END BOND M V30 END CTAB M END [\V3000]

5ec2ec73e56d61a47c97fa851c704369cfd68d1258ffb9301ba85bd9ed2c9fad

[H]C1C([H])C(C(O)C2C([H])C(Br[Li])C([H])C(C([H])([H])C(O)O)C2N([H])[H])C([H])C([H])C1Cl

[XYZ] 32 Li1 H10 C15 Br1 N1 Cl1 O3 N -0.938 -0.202 -1.888 C -1.451 -0.090 -0.653 C -1.419 -1.228 0.219 C -0.855 -2.505 -0.246 C -1.887 -3.187 -1.335 O -1.675 -2.812 -2.489 O -2.695 -3.950 -0.835 C -1.944 -1.123 1.498 C -2.506 0.078 1.920 Br -3.210 0.262 3.728 C -2.526 1.190 1.112 C -1.946 1.151 -0.176 C -1.870 2.385 -0.965 O -1.713 2.421 -2.173 C -1.982 3.673 -0.194 C -2.763 4.705 -0.716 C -2.885 5.911 -0.044 C -2.200 6.110 1.150 Cl -2.338 7.603 1.984 C -1.376 5.109 1.663 C -1.272 3.896 0.992 Li -2.396 2.427 3.007 H -0.904 -1.128 -2.315 H -1.045 0.579 -2.519 H -0.734 -3.210 0.577 H 0.095 -2.369 -0.761 H -1.911 -1.971 2.172 H -3.094 2.083 1.425 H -3.283 4.553 -1.657 H -3.503 6.704 -0.450 H -0.776 5.301 2.550 H -0.554 3.150 1.350[\XYZ]

[V2000] ChemNLP 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -0.9381 -0.2024 -1.8880 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 -0.0900 -0.6532 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4187 -1.2285 0.2193 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.8552 -2.5049 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 -3.1867 -1.3351 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.6755 -2.8123 -2.4891 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.6953 -3.9498 -0.8350 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.9444 -1.1235 1.4985 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5060 0.0781 1.9199 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.2101 0.2617 3.7284 Br 0 0 0 0 0 2 0 0 0 0 0 0 -2.5255 1.1899 1.1125 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9459 1.1514 -0.1763 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8705 2.3847 -0.9650 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7134 2.4214 -2.1732 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.9815 3.6733 -0.1943 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.7628 4.7047 -0.7163 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8845 5.9106 -0.0440 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1998 6.1096 1.1496 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3380 7.6029 1.9839 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3761 5.1091 1.6631 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2719 3.8962 0.9923 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3962 2.4275 3.0072 Li 0 0 0 0 0 1 0 0 0 0 0 0 -0.9039 -1.1277 -2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 0.5794 -2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 -3.2098 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 -2.3694 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 -1.9714 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0937 2.0833 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 4.5525 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5028 6.7036 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 5.3012 2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5540 3.1500 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 25 1 0 4 26 1 0 5 6 1 0 5 7 1 0 8 9 1 0 8 27 1 0 9 10 1 0 9 11 1 0 10 22 1 0 11 12 1 0 11 28 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 29 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 31 1 0 21 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 N -0.938132 -0.202410 -1.887993 0 M V30 2 C -1.450989 -0.090022 -0.653202 0 VAL=3 M V30 3 C -1.418683 -1.228466 0.219258 0 VAL=3 M V30 4 C -0.855205 -2.504909 -0.245522 0 M V30 5 C -1.887028 -3.186733 -1.335063 0 VAL=3 M V30 6 O -1.675483 -2.812329 -2.489111 0 VAL=1 M V30 7 O -2.695345 -3.949810 -0.834971 0 VAL=1 M V30 8 C -1.944387 -1.123480 1.498479 0 VAL=3 M V30 9 C -2.505956 0.078139 1.919927 0 VAL=3 M V30 10 Br -3.210090 0.261740 3.728444 0 VAL=2 M V30 11 C -2.525540 1.189887 1.112486 0 VAL=3 M V30 12 C -1.945878 1.151428 -0.176253 0 VAL=3 M V30 13 C -1.870498 2.384692 -0.965046 0 VAL=3 M V30 14 O -1.713408 2.421432 -2.173231 0 VAL=1 M V30 15 C -1.981531 3.673314 -0.194331 0 VAL=3 M V30 16 C -2.762820 4.704733 -0.716317 0 VAL=3 M V30 17 C -2.884520 5.910573 -0.043990 0 VAL=3 M V30 18 C -2.199804 6.109612 1.149633 0 VAL=3 M V30 19 Cl -2.337994 7.602893 1.983915 0 M V30 20 C -1.376054 5.109124 1.663076 0 VAL=3 M V30 21 C -1.271932 3.896188 0.992312 0 VAL=3 M V30 22 Li -2.396161 2.427463 3.007206 0 VAL=1 M V30 23 H -0.903899 -1.127695 -2.315206 0 M V30 24 H -1.044967 0.579410 -2.518641 0 M V30 25 H -0.734494 -3.209815 0.577109 0 M V30 26 H 0.095449 -2.369350 -0.760854 0 M V30 27 H -1.910523 -1.971420 2.172259 0 M V30 28 H -3.093653 2.083260 1.425129 0 M V30 29 H -3.283035 4.552513 -1.656786 0 M V30 30 H -3.502795 6.703570 -0.449962 0 M V30 31 H -0.775850 5.301180 2.549830 0 M V30 32 H -0.554048 3.149973 1.349835 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 2 3 M V30 5 1 2 12 M V30 6 1 3 4 M V30 7 1 3 8 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 4 26 M V30 11 1 5 6 M V30 12 1 5 7 M V30 13 1 8 9 M V30 14 1 8 27 M V30 15 1 9 10 M V30 16 1 9 11 M V30 17 1 10 22 M V30 18 1 11 12 M V30 19 1 11 28 M V30 20 1 12 13 M V30 21 1 13 14 M V30 22 1 13 15 M V30 23 1 15 16 M V30 24 1 15 21 M V30 25 1 16 17 M V30 26 1 16 29 M V30 27 1 17 18 M V30 28 1 17 30 M V30 29 1 18 19 M V30 30 1 18 20 M V30 31 1 20 21 M V30 32 1 20 31 M V30 33 1 21 32 M V30 END BOND M V30 END CTAB M END [\V3000]

fe0f9ec8e134acde2fade2aa097f03931cca6c4fe85725b0cc2b826b7dc18edf

[H]C1C([H])C(C(O)C2C([H])C(Br[Li])C([H])C(C([H])([H])C(O)O)C2N([H])[H])C([H])C([H])C1Cl

[XYZ] 32 Li1 H10 C15 Br1 N1 Cl1 O3 N -0.542 0.002 -1.586 C -1.076 0.086 -0.350 C -1.475 -1.120 0.311 C -1.377 -2.420 -0.352 C -2.643 -2.677 -1.438 O -2.564 -3.792 -1.927 O -3.406 -1.736 -1.565 C -2.082 -1.010 1.556 C -2.264 0.239 2.163 Br -3.150 0.326 3.896 C -1.841 1.397 1.561 C -1.244 1.333 0.289 C -0.783 2.588 -0.349 O 0.217 2.630 -1.043 C -1.591 3.816 -0.112 C -2.970 3.779 0.112 C -3.686 4.953 0.280 C -3.026 6.175 0.223 Cl -3.912 7.632 0.440 C -1.657 6.230 -0.019 C -0.948 5.055 -0.196 Li -1.827 -1.664 3.669 H -0.693 -0.823 -2.139 H -0.240 0.835 -2.066 H -1.445 -3.248 0.359 H -0.473 -2.536 -0.950 H -2.509 -1.917 2.033 H -1.943 2.351 2.066 H -3.494 2.830 0.128 H -4.755 4.921 0.453 H -1.158 7.189 -0.079 H 0.117 5.085 -0.399[\XYZ]

[V2000] ChemNLP 3D 32 33 0 0 0 0 0 0 0 0999 V2000 -0.5419 0.0023 -1.5864 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 0.0863 -0.3496 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4751 -1.1202 0.3107 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.3775 -2.4199 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6425 -2.6768 -1.4384 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.5638 -3.7915 -1.9273 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.4063 -1.7361 -1.5649 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.0820 -1.0103 1.5563 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.2640 0.2389 2.1626 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1503 0.3258 3.8961 Br 0 0 0 0 0 2 0 0 0 0 0 0 -1.8406 1.3974 1.5607 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.2442 1.3332 0.2893 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.7834 2.5883 -0.3493 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2173 2.6299 -1.0433 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5907 3.8157 -0.1124 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9696 3.7793 0.1120 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.6859 4.9528 0.2797 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0260 6.1752 0.2229 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.9123 7.6322 0.4395 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6572 6.2296 -0.0193 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.9484 5.0550 -0.1955 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.8271 -1.6640 3.6688 Li 0 0 0 0 0 1 0 0 0 0 0 0 -0.6931 -0.8228 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2397 0.8350 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4451 -3.2484 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 -2.5361 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 -1.9172 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9431 2.3505 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4938 2.8300 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7552 4.9214 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1578 7.1890 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 5.0851 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 2 3 1 0 2 12 1 0 3 4 1 0 3 8 1 0 4 5 1 0 4 25 1 0 4 26 1 0 5 6 1 0 5 7 1 0 8 9 1 0 8 27 1 0 9 10 1 0 9 11 1 0 10 22 1 0 11 12 1 0 11 28 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 21 1 0 16 17 1 0 16 29 1 0 17 18 1 0 17 30 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 31 1 0 21 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 N -0.541947 0.002288 -1.586441 0 M V30 2 C -1.075954 0.086336 -0.349621 0 VAL=3 M V30 3 C -1.475093 -1.120245 0.310670 0 VAL=3 M V30 4 C -1.377453 -2.419860 -0.352459 0 M V30 5 C -2.642514 -2.676778 -1.438406 0 VAL=3 M V30 6 O -2.563812 -3.791531 -1.927304 0 VAL=1 M V30 7 O -3.406311 -1.736071 -1.564915 0 VAL=1 M V30 8 C -2.082005 -1.010334 1.556300 0 VAL=3 M V30 9 C -2.263955 0.238943 2.162647 0 VAL=3 M V30 10 Br -3.150269 0.325847 3.896110 0 VAL=2 M V30 11 C -1.840624 1.397355 1.560657 0 VAL=3 M V30 12 C -1.244211 1.333198 0.289293 0 VAL=3 M V30 13 C -0.783396 2.588280 -0.349322 0 VAL=3 M V30 14 O 0.217275 2.629908 -1.043288 0 VAL=1 M V30 15 C -1.590734 3.815655 -0.112381 0 VAL=3 M V30 16 C -2.969593 3.779253 0.112046 0 VAL=3 M V30 17 C -3.685871 4.952803 0.279675 0 VAL=3 M V30 18 C -3.025990 6.175198 0.222941 0 VAL=3 M V30 19 Cl -3.912310 7.632210 0.439516 0 M V30 20 C -1.657220 6.229607 -0.019316 0 VAL=3 M V30 21 C -0.948381 5.055044 -0.195534 0 VAL=3 M V30 22 Li -1.827073 -1.664048 3.668837 0 VAL=1 M V30 23 H -0.693093 -0.822805 -2.139006 0 M V30 24 H -0.239744 0.835026 -2.066420 0 M V30 25 H -1.445087 -3.248436 0.358530 0 M V30 26 H -0.473299 -2.536087 -0.949871 0 M V30 27 H -2.509424 -1.917225 2.032827 0 M V30 28 H -1.943120 2.350541 2.065731 0 M V30 29 H -3.493796 2.829960 0.128066 0 M V30 30 H -4.755154 4.921354 0.452597 0 M V30 31 H -1.157761 7.189000 -0.078702 0 M V30 32 H 0.117151 5.085148 -0.398923 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 2 3 M V30 5 1 2 12 M V30 6 1 3 4 M V30 7 1 3 8 M V30 8 1 4 5 M V30 9 1 4 25 M V30 10 1 4 26 M V30 11 1 5 6 M V30 12 1 5 7 M V30 13 1 8 9 M V30 14 1 8 27 M V30 15 1 9 10 M V30 16 1 9 11 M V30 17 1 10 22 M V30 18 1 11 12 M V30 19 1 11 28 M V30 20 1 12 13 M V30 21 1 13 14 M V30 22 1 13 15 M V30 23 1 15 16 M V30 24 1 15 21 M V30 25 1 16 17 M V30 26 1 16 29 M V30 27 1 17 18 M V30 28 1 17 30 M V30 29 1 18 19 M V30 30 1 18 20 M V30 31 1 20 21 M V30 32 1 20 31 M V30 33 1 21 32 M V30 END BOND M V30 END CTAB M END [\V3000]

d3e5f377e42f945f2f9e08c251d6dfa43b562ef531eff6f045fc734a67054bb6

[H]C([H])([H])C([H])([H])C([H])(C1O[K]23OC2(O3)C2([H])N1C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H]

[XYZ] 31 K1 H16 C10 N1 O3 C 0.410 2.030 -0.192 C 1.853 2.527 -0.292 C 2.840 1.527 0.327 C 3.192 0.362 -0.612 C 4.164 2.092 0.843 O 4.600 1.625 1.904 N 4.861 3.024 0.176 C 4.620 3.554 -1.172 C 5.995 4.021 -1.650 C 6.751 4.340 -0.361 C 6.255 3.261 0.596 C 7.041 1.906 0.405 O 7.849 1.605 1.300 O 6.731 1.218 -0.587 K 6.098 -0.145 1.331 H -0.266 2.763 -0.634 H 0.123 1.879 0.849 H 0.288 1.087 -0.725 H 1.939 3.485 0.232 H 2.091 2.697 -1.346 H 2.367 1.090 1.223 H 3.608 0.726 -1.554 H 2.310 -0.240 -0.830 H 3.944 -0.283 -0.121 H 3.911 4.387 -1.115 H 4.215 2.779 -1.827 H 5.921 4.879 -2.321 H 6.495 3.203 -2.177 H 6.492 5.336 0.009 H 7.833 4.291 -0.496 H 6.282 3.567 1.651[\XYZ]

[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 0.4099 2.0305 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 2.5275 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8399 1.5270 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1921 0.3622 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1641 2.0923 0.8432 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5998 1.6251 1.9037 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8615 3.0244 0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 3.5542 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9951 4.0215 -1.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7511 4.3399 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 3.2609 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0411 1.9058 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8489 1.6049 1.2998 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7308 1.2180 -0.5871 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -0.1452 1.3310 K 0 0 0 0 0 4 0 0 0 0 0 0 -0.2662 2.7630 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1234 1.8793 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 1.0867 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9392 3.4849 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 2.6973 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 1.0902 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6075 0.7263 -1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3102 -0.2398 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9436 -0.2833 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9109 4.3874 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2149 2.7787 -1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9208 4.8788 -2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4953 3.2029 -2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4918 5.3364 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8331 4.2906 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2825 3.5675 1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 3 1 0 2 19 1 0 2 20 1 0 3 4 1 0 3 5 1 0 3 21 1 0 4 22 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 7 1 0 6 15 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 25 1 0 8 26 1 0 9 10 1 0 9 27 1 0 9 28 1 0 10 11 1 0 10 29 1 0 10 30 1 0 11 12 1 0 11 31 1 0 12 13 1 0 12 14 1 0 12 15 1 0 13 15 1 0 14 15 1 0 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 C 0.409859 2.030458 -0.192440 0 M V30 2 C 1.852966 2.527462 -0.292159 0 M V30 3 C 2.839869 1.527035 0.327259 0 M V30 4 C 3.192148 0.362222 -0.611639 0 M V30 5 C 4.164111 2.092316 0.843203 0 VAL=3 M V30 6 O 4.599796 1.625102 1.903674 0 M V30 7 N 4.861461 3.024419 0.175972 0 M V30 8 C 4.620087 3.554175 -1.171968 0 M V30 9 C 5.995054 4.021465 -1.650295 0 M V30 10 C 6.751058 4.339919 -0.360872 0 M V30 11 C 6.254986 3.260905 0.596003 0 M V30 12 C 7.041137 1.905798 0.405321 0 M V30 13 O 7.848898 1.604934 1.299836 0 M V30 14 O 6.730829 1.217962 -0.587058 0 M V30 15 K 6.098067 -0.145227 1.331014 0 VAL=4 M V30 16 H -0.266151 2.763018 -0.633772 0 M V30 17 H 0.123445 1.879306 0.848865 0 M V30 18 H 0.287817 1.086744 -0.724931 0 M V30 19 H 1.939214 3.484916 0.231715 0 M V30 20 H 2.091394 2.697281 -1.346117 0 M V30 21 H 2.367335 1.090181 1.222679 0 M V30 22 H 3.607502 0.726307 -1.553940 0 M V30 23 H 2.310191 -0.239772 -0.830154 0 M V30 24 H 3.943596 -0.283293 -0.120802 0 M V30 25 H 3.910879 4.387415 -1.115485 0 M V30 26 H 4.214851 2.778718 -1.826581 0 M V30 27 H 5.920778 4.878842 -2.320683 0 M V30 28 H 6.495265 3.202924 -2.176728 0 M V30 29 H 6.491824 5.336359 0.009158 0 M V30 30 H 7.833114 4.290620 -0.496379 0 M V30 31 H 6.282459 3.567483 1.650549 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 16 M V30 3 1 1 17 M V30 4 1 1 18 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 2 20 M V30 8 1 3 4 M V30 9 1 3 5 M V30 10 1 3 21 M V30 11 1 4 22 M V30 12 1 4 23 M V30 13 1 4 24 M V30 14 1 5 6 M V30 15 1 5 7 M V30 16 1 6 15 M V30 17 1 7 8 M V30 18 1 7 11 M V30 19 1 8 9 M V30 20 1 8 25 M V30 21 1 8 26 M V30 22 1 9 10 M V30 23 1 9 27 M V30 24 1 9 28 M V30 25 1 10 11 M V30 26 1 10 29 M V30 27 1 10 30 M V30 28 1 11 12 M V30 29 1 11 31 M V30 30 1 12 13 M V30 31 1 12 14 M V30 32 1 12 15 M V30 33 1 13 15 M V30 34 1 14 15 M V30 END BOND M V30 END CTAB M END [\V3000]

08af62f57f20caf5021339346db16e66b52f1dd3584a3ed580d486d4cea3fc15

[H]C([H])([H])C([H])([H])C([H])(C(O)N1C([H])([H])C([H])([H])C([H])([H])C1([H])C12O[K]1O2)C([H])([H])[H]

[XYZ] 31 K1 H16 C10 N1 O3 C 1.126 2.138 0.913 C 2.472 2.165 1.633 C 3.623 1.474 0.872 C 3.372 -0.018 0.622 C 3.855 2.153 -0.486 O 3.144 1.871 -1.442 N 4.811 3.100 -0.559 C 5.121 3.687 -1.872 C 6.616 3.972 -1.796 C 6.833 4.305 -0.320 C 5.889 3.339 0.407 C 6.641 2.002 0.744 O 6.960 1.852 1.943 O 6.815 1.185 -0.178 K 5.982 -0.277 1.536 H 0.401 2.720 1.482 H 0.748 1.120 0.819 H 1.210 2.572 -0.084 H 2.372 1.685 2.615 H 2.765 3.207 1.805 H 4.516 1.563 1.513 H 2.442 -0.182 0.075 H 3.338 -0.560 1.581 H 4.198 -0.428 0.018 H 4.538 4.606 -2.002 H 4.848 2.980 -2.659 H 6.920 4.786 -2.456 H 7.179 3.072 -2.060 H 6.547 5.340 -0.111 H 7.869 4.161 -0.008 H 5.490 3.780 1.329[\XYZ]

[V2000] ChemNLP 3D 31 33 0 0 0 0 0 0 0 0999 V2000 1.1264 2.1382 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 2.1647 1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 1.4742 0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 -0.0182 0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 2.1534 -0.4857 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1439 1.8707 -1.4418 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8113 3.1002 -0.5592 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1211 3.6875 -1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6158 3.9718 -1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8325 4.3045 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8895 3.3389 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6405 2.0025 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9604 1.8522 1.9425 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8150 1.1852 -0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9821 -0.2769 1.5364 K 0 0 0 0 0 3 0 0 0 0 0 0 0.4014 2.7197 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 1.1203 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2102 2.5716 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 1.6848 2.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7652 3.2065 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5163 1.5625 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4416 -0.1818 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3384 -0.5605 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1979 -0.4278 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5377 4.6062 -2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8484 2.9797 -2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9201 4.7855 -2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1791 3.0717 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5474 5.3395 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8692 4.1614 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4900 3.7796 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 3 1 0 2 19 1 0 2 20 1 0 3 4 1 0 3 5 1 0 3 21 1 0 4 22 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 25 1 0 8 26 1 0 9 10 1 0 9 27 1 0 9 28 1 0 10 11 1 0 10 29 1 0 10 30 1 0 11 12 1 0 11 31 1 0 12 13 1 0 12 14 1 0 12 15 1 0 13 15 1 0 14 15 1 0 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 33 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.126351 2.138162 0.912600 0 M V30 2 C 2.472348 2.164677 1.632684 0 M V30 3 C 3.623140 1.474220 0.871914 0 M V30 4 C 3.371719 -0.018165 0.622162 0 M V30 5 C 3.854718 2.153384 -0.485723 0 VAL=3 M V30 6 O 3.143869 1.870748 -1.441777 0 VAL=1 M V30 7 N 4.811254 3.100171 -0.559162 0 M V30 8 C 5.121128 3.687494 -1.872461 0 M V30 9 C 6.615788 3.971820 -1.796226 0 M V30 10 C 6.832510 4.304546 -0.320082 0 M V30 11 C 5.889468 3.338897 0.406535 0 M V30 12 C 6.640545 2.002471 0.744410 0 M V30 13 O 6.960397 1.852214 1.942510 0 M V30 14 O 6.815014 1.185158 -0.177967 0 M V30 15 K 5.982077 -0.276851 1.536436 0 VAL=3 M V30 16 H 0.401361 2.719664 1.482389 0 M V30 17 H 0.748178 1.120339 0.818673 0 M V30 18 H 1.210246 2.571567 -0.083884 0 M V30 19 H 2.372296 1.684777 2.614966 0 M V30 20 H 2.765244 3.206510 1.804863 0 M V30 21 H 4.516347 1.562515 1.512675 0 M V30 22 H 2.441568 -0.181754 0.075255 0 M V30 23 H 3.338400 -0.560468 1.580939 0 M V30 24 H 4.197912 -0.427828 0.017959 0 M V30 25 H 4.537699 4.606173 -2.001517 0 M V30 26 H 4.848411 2.979654 -2.659370 0 M V30 27 H 6.920102 4.785503 -2.456162 0 M V30 28 H 7.179108 3.071750 -2.060473 0 M V30 29 H 6.547411 5.339502 -0.111407 0 M V30 30 H 7.869175 4.161369 -0.007563 0 M V30 31 H 5.489985 3.779606 1.329460 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 16 M V30 3 1 1 17 M V30 4 1 1 18 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 2 20 M V30 8 1 3 4 M V30 9 1 3 5 M V30 10 1 3 21 M V30 11 1 4 22 M V30 12 1 4 23 M V30 13 1 4 24 M V30 14 1 5 6 M V30 15 1 5 7 M V30 16 1 7 8 M V30 17 1 7 11 M V30 18 1 8 9 M V30 19 1 8 25 M V30 20 1 8 26 M V30 21 1 9 10 M V30 22 1 9 27 M V30 23 1 9 28 M V30 24 1 10 11 M V30 25 1 10 29 M V30 26 1 10 30 M V30 27 1 11 12 M V30 28 1 11 31 M V30 29 1 12 13 M V30 30 1 12 14 M V30 31 1 12 15 M V30 32 1 13 15 M V30 33 1 14 15 M V30 END BOND M V30 END CTAB M END [\V3000]

baca6ccada5472c4e1f00d0aa53cfa2063f06a1dc01f2302329ab4c287ca1e56

[H]C([H])([H])C([H])([H])C([H])(C(O[K])N1C([H])([H])C([H])([H])C([H])([H])C1([H])C(O)O)C([H])([H])[H]

[XYZ] 31 K1 H16 C10 N1 O3 C 1.548 1.931 2.459 C 2.158 1.895 1.060 C 3.675 1.629 1.069 C 4.014 0.201 1.512 C 4.202 1.826 -0.352 O 3.702 1.140 -1.277 N 5.138 2.722 -0.611 C 5.625 2.850 -1.993 C 6.761 3.867 -1.909 C 6.504 4.622 -0.602 C 5.905 3.557 0.310 C 7.037 2.622 1.021 O 6.565 1.816 1.827 O 8.191 2.852 0.668 K 2.235 -0.580 -1.167 H 0.490 2.186 2.394 H 2.046 2.683 3.073 H 1.639 0.961 2.952 H 1.975 2.857 0.566 H 1.653 1.103 0.463 H 4.160 2.323 1.764 H 3.488 -0.539 0.874 H 3.729 0.037 2.552 H 5.091 0.048 1.423 H 4.798 3.196 -2.624 H 5.955 1.869 -2.355 H 6.775 4.529 -2.776 H 7.724 3.352 -1.850 H 5.801 5.446 -0.761 H 7.428 5.022 -0.181 H 5.249 3.976 1.080[\XYZ]

[V2000] ChemNLP 3D 31 31 0 0 0 0 0 0 0 0999 V2000 1.5476 1.9314 2.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1582 1.8947 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 1.6291 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0141 0.2008 1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2022 1.8256 -0.3524 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7019 1.1396 -1.2769 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1382 2.7219 -0.6109 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6249 2.8503 -1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7613 3.8667 -1.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5040 4.6223 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9053 3.5566 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0372 2.6220 1.0206 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5649 1.8158 1.8273 O 0 0 0 0 0 1 0 0 0 0 0 0 8.1905 2.8518 0.6679 O 0 0 0 0 0 1 0 0 0 0 0 0 2.2350 -0.5795 -1.1667 K 0 0 0 0 0 1 0 0 0 0 0 0 0.4896 2.1859 2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0461 2.6829 3.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 0.9615 2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 2.8570 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6527 1.1026 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1599 2.3235 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4884 -0.5391 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7291 0.0366 2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0912 0.0477 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7975 3.1958 -2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9546 1.8694 -2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7749 4.5295 -2.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7240 3.3515 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8013 5.4459 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4281 5.0221 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2493 3.9757 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 3 1 0 2 19 1 0 2 20 1 0 3 4 1 0 3 5 1 0 3 21 1 0 4 22 1 0 4 23 1 0 4 24 1 0 5 6 1 0 5 7 1 0 6 15 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 25 1 0 8 26 1 0 9 10 1 0 9 27 1 0 9 28 1 0 10 11 1 0 10 29 1 0 10 30 1 0 11 12 1 0 11 31 1 0 12 13 1 0 12 14 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 31 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.547604 1.931354 2.459337 0 M V30 2 C 2.158190 1.894715 1.060458 0 M V30 3 C 3.675168 1.629098 1.069180 0 M V30 4 C 4.014119 0.200815 1.512418 0 M V30 5 C 4.202173 1.825649 -0.352355 0 VAL=3 M V30 6 O 3.701880 1.139556 -1.276914 0 M V30 7 N 5.138151 2.721944 -0.610927 0 M V30 8 C 5.624931 2.850274 -1.992831 0 M V30 9 C 6.761293 3.866702 -1.908924 0 M V30 10 C 6.503964 4.622255 -0.602377 0 M V30 11 C 5.905287 3.556568 0.309656 0 M V30 12 C 7.037151 2.621967 1.020559 0 VAL=3 M V30 13 O 6.564930 1.815790 1.827322 0 VAL=1 M V30 14 O 8.190505 2.851795 0.667948 0 VAL=1 M V30 15 K 2.234977 -0.579535 -1.166698 0 VAL=1 M V30 16 H 0.489596 2.185919 2.394048 0 M V30 17 H 2.046113 2.682851 3.073137 0 M V30 18 H 1.638778 0.961484 2.952300 0 M V30 19 H 1.975371 2.857035 0.565686 0 M V30 20 H 1.652671 1.102601 0.463039 0 M V30 21 H 4.159911 2.323475 1.763822 0 M V30 22 H 3.488436 -0.539061 0.873724 0 M V30 23 H 3.729086 0.036617 2.552252 0 M V30 24 H 5.091225 0.047695 1.423383 0 M V30 25 H 4.797535 3.195786 -2.624346 0 M V30 26 H 5.954647 1.869422 -2.354823 0 M V30 27 H 6.774856 4.529469 -2.775940 0 M V30 28 H 7.723971 3.351504 -1.849555 0 M V30 29 H 5.801286 5.445944 -0.760830 0 M V30 30 H 7.428112 5.022095 -0.181177 0 M V30 31 H 5.249265 3.975695 1.079785 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 16 M V30 3 1 1 17 M V30 4 1 1 18 M V30 5 1 2 3 M V30 6 1 2 19 M V30 7 1 2 20 M V30 8 1 3 4 M V30 9 1 3 5 M V30 10 1 3 21 M V30 11 1 4 22 M V30 12 1 4 23 M V30 13 1 4 24 M V30 14 1 5 6 M V30 15 1 5 7 M V30 16 1 6 15 M V30 17 1 7 8 M V30 18 1 7 11 M V30 19 1 8 9 M V30 20 1 8 25 M V30 21 1 8 26 M V30 22 1 9 10 M V30 23 1 9 27 M V30 24 1 9 28 M V30 25 1 10 11 M V30 26 1 10 29 M V30 27 1 10 30 M V30 28 1 11 12 M V30 29 1 11 31 M V30 30 1 12 13 M V30 31 1 12 14 M V30 END BOND M V30 END CTAB M END [\V3000]

676052501ef1d1b658e72212c66861c8240d9c21391e96a507ad72c26a20d074

[H]C1C([H])C2C([H])C(S(O)(O)N([H])([H])[K])SC2C([H])C1OP(O)(O)O.[K]

[XYZ] 26 K2 P1 H6 C8 S2 N1 O6 N 1.673 -0.196 -0.001 S 2.968 -0.486 -1.067 O 4.053 -0.892 -0.238 O 2.508 -1.316 -2.129 C 3.207 1.178 -1.623 C 3.103 2.291 -0.842 C 3.381 3.490 -1.552 C 3.356 4.819 -1.126 C 3.663 5.828 -2.006 C 4.006 5.539 -3.344 O 4.287 6.597 -4.122 P 4.714 6.586 -5.679 O 4.868 8.072 -5.955 O 6.029 5.807 -5.819 O 3.588 5.934 -6.493 C 4.029 4.229 -3.777 C 3.719 3.192 -2.903 S 3.674 1.494 -3.255 K 4.866 2.487 -6.986 K 1.707 1.251 1.700 H 1.539 -1.050 0.545 H 0.829 0.005 -0.536 H 2.824 2.295 0.220 H 3.087 5.033 -0.089 H 3.648 6.865 -1.692 H 4.292 3.989 -4.824[\XYZ]

[V2000] ChemNLP 3D 26 26 0 0 0 0 0 0 0 0999 V2000 1.6733 -0.1963 -0.0011 N 0 0 0 0 0 4 0 0 0 0 0 0 2.9676 -0.4859 -1.0671 S 0 0 0 0 0 4 0 0 0 0 0 0 4.0529 -0.8923 -0.2384 O 0 0 0 0 0 1 0 0 0 0 0 0 2.5078 -1.3164 -2.1293 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2066 1.1782 -1.6230 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1025 2.2915 -0.8419 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3807 3.4901 -1.5516 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3559 4.8193 -1.1257 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6627 5.8276 -2.0058 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0056 5.5386 -3.3437 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2871 6.5973 -4.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 6.5859 -5.6792 P 0 0 0 0 0 4 0 0 0 0 0 0 4.8678 8.0725 -5.9550 O 0 0 0 0 0 1 0 0 0 0 0 0 6.0289 5.8069 -5.8193 O 0 0 0 0 0 1 0 0 0 0 0 0 3.5875 5.9342 -6.4929 O 0 0 0 0 0 1 0 0 0 0 0 0 4.0294 4.2286 -3.7768 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7194 3.1920 -2.9026 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6742 1.4944 -3.2555 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.4869 -6.9858 K 0 0 0 0 0 15 0 0 0 0 0 0 1.7070 1.2512 1.7004 K 0 0 0 0 0 1 0 0 0 0 0 0 1.5387 -1.0496 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 0.0048 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 2.2952 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0874 5.0329 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6479 6.8647 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2916 3.9888 -4.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 5 18 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 17 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 16 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 1 0 16 26 1 0 17 18 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 26 0 0 0 M V30 BEGIN ATOM M V30 1 N 1.673300 -0.196251 -0.001099 0 VAL=4 M V30 2 S 2.967593 -0.485888 -1.067122 0 VAL=4 M V30 3 O 4.052927 -0.892324 -0.238437 0 VAL=1 M V30 4 O 2.507816 -1.316418 -2.129293 0 VAL=1 M V30 5 C 3.206641 1.178204 -1.622968 0 VAL=3 M V30 6 C 3.102522 2.291477 -0.841936 0 VAL=3 M V30 7 C 3.380655 3.490086 -1.551618 0 VAL=3 M V30 8 C 3.355894 4.819313 -1.125692 0 VAL=3 M V30 9 C 3.662687 5.827643 -2.005836 0 VAL=3 M V30 10 C 4.005582 5.538585 -3.343659 0 VAL=3 M V30 11 O 4.287057 6.597309 -4.122402 0 M V30 12 P 4.713971 6.585892 -5.679232 0 VAL=4 M V30 13 O 4.867778 8.072475 -5.954996 0 VAL=1 M V30 14 O 6.028861 5.806882 -5.819250 0 VAL=1 M V30 15 O 3.587518 5.934242 -6.492945 0 VAL=1 M V30 16 C 4.029435 4.228556 -3.776768 0 VAL=3 M V30 17 C 3.719400 3.191961 -2.902637 0 VAL=3 M V30 18 S 3.674168 1.494423 -3.255476 0 M V30 19 K 4.865951 2.486865 -6.985784 0 VAL=-1 M V30 20 K 1.706984 1.251186 1.700416 0 VAL=1 M V30 21 H 1.538710 -1.049550 0.545018 0 M V30 22 H 0.829023 0.004821 -0.536228 0 M V30 23 H 2.824033 2.295169 0.219518 0 M V30 24 H 3.087375 5.032935 -0.088916 0 M V30 25 H 3.647866 6.864726 -1.692155 0 M V30 26 H 4.291552 3.988781 -4.824102 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 20 M V30 3 1 1 21 M V30 4 1 1 22 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 5 M V30 8 1 5 6 M V30 9 1 5 18 M V30 10 1 6 7 M V30 11 1 6 23 M V30 12 1 7 8 M V30 13 1 7 17 M V30 14 1 8 9 M V30 15 1 8 24 M V30 16 1 9 10 M V30 17 1 9 25 M V30 18 1 10 11 M V30 19 1 10 16 M V30 20 1 11 12 M V30 21 1 12 13 M V30 22 1 12 14 M V30 23 1 12 15 M V30 24 1 16 17 M V30 25 1 16 26 M V30 26 1 17 18 M V30 END BOND M V30 END CTAB M END [\V3000]

747d334776bbe5a99754e4fc7e165e3290d0101ef108cfd01db8ec4e84546274

[H]C1C([H])C2C([H])C(S(O)(O)N([H])[H])S([Li])C2C([H])C1OP(O)(O)O.[Li]

[XYZ] 26 Li2 P1 H6 C8 S2 N1 O6 N 4.098 0.962 0.323 S 2.726 0.009 0.122 O 2.536 -0.713 1.337 O 1.700 0.841 -0.415 C 3.340 -1.079 -1.129 C 4.609 -1.145 -1.623 C 4.741 -2.166 -2.615 C 5.852 -2.540 -3.376 C 5.740 -3.558 -4.294 C 4.519 -4.227 -4.473 O 4.387 -5.247 -5.363 P 4.996 -5.088 -6.880 O 4.034 -5.958 -7.682 O 4.931 -3.599 -7.242 O 6.427 -5.621 -6.865 C 3.408 -3.864 -3.745 C 3.498 -2.840 -2.807 S 2.236 -2.224 -1.802 Li 0.628 -1.740 -0.423 Li 2.273 -4.070 -6.668 H 4.477 0.894 1.255 H 3.946 1.918 0.039 H 5.420 -0.502 -1.310 H 6.793 -2.018 -3.240 H 6.583 -3.853 -4.910 H 2.457 -4.384 -3.895[\XYZ]

[V2000] ChemNLP 3D 26 26 0 0 0 0 0 0 0 0999 V2000 4.0983 0.9623 0.3229 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7261 0.0090 0.1220 S 0 0 0 0 0 4 0 0 0 0 0 0 2.5363 -0.7129 1.3373 O 0 0 0 0 0 1 0 0 0 0 0 0 1.7005 0.8408 -0.4155 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3399 -1.0785 -1.1285 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6088 -1.1445 -1.6234 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7412 -2.1655 -2.6153 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8515 -2.5399 -3.3760 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7397 -3.5577 -4.2935 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5191 -4.2270 -4.4725 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3874 -5.2465 -5.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9959 -5.0879 -6.8795 P 0 0 0 0 0 4 0 0 0 0 0 0 4.0339 -5.9580 -7.6821 O 0 0 0 0 0 1 0 0 0 0 0 0 4.9312 -3.5990 -7.2415 O 0 0 0 0 0 1 0 0 0 0 0 0 6.4273 -5.6206 -6.8649 O 0 0 0 0 0 1 0 0 0 0 0 0 3.4077 -3.8637 -3.7447 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4984 -2.8400 -2.8067 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2356 -2.2236 -1.8022 S 0 0 0 0 0 3 0 0 0 0 0 0 0.6281 -1.7395 -0.4231 Li 0 0 0 0 0 1 0 0 0 0 0 0 2.2731 -4.0704 -6.6680 Li 0 0 0 0 0 15 0 0 0 0 0 0 4.4769 0.8940 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 1.9181 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4198 -0.5020 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7927 -2.0175 -3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5834 -3.8533 -4.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4565 -4.3837 -3.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 21 1 0 1 22 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 5 18 1 0 6 7 1 0 6 23 1 0 7 8 1 0 7 17 1 0 8 9 1 0 8 24 1 0 9 10 1 0 9 25 1 0 10 11 1 0 10 16 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 1 0 16 26 1 0 17 18 1 0 18 19 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 26 26 0 0 0 M V30 BEGIN ATOM M V30 1 N 4.098320 0.962348 0.322891 0 M V30 2 S 2.726082 0.009040 0.121960 0 VAL=4 M V30 3 O 2.536270 -0.712882 1.337327 0 VAL=1 M V30 4 O 1.700475 0.840816 -0.415463 0 VAL=1 M V30 5 C 3.339943 -1.078512 -1.128540 0 VAL=3 M V30 6 C 4.608833 -1.144543 -1.623412 0 VAL=3 M V30 7 C 4.741208 -2.165536 -2.615332 0 VAL=3 M V30 8 C 5.851544 -2.539938 -3.375979 0 VAL=3 M V30 9 C 5.739731 -3.557729 -4.293502 0 VAL=3 M V30 10 C 4.519064 -4.227015 -4.472540 0 VAL=3 M V30 11 O 4.387420 -5.246517 -5.362995 0 M V30 12 P 4.995856 -5.087930 -6.879541 0 VAL=4 M V30 13 O 4.033914 -5.958023 -7.682095 0 VAL=1 M V30 14 O 4.931242 -3.599032 -7.241502 0 VAL=1 M V30 15 O 6.427274 -5.620586 -6.864910 0 VAL=1 M V30 16 C 3.407735 -3.863692 -3.744679 0 VAL=3 M V30 17 C 3.498401 -2.839953 -2.806672 0 VAL=3 M V30 18 S 2.235619 -2.223556 -1.802188 0 VAL=3 M V30 19 Li 0.628092 -1.739502 -0.423077 0 VAL=1 M V30 20 Li 2.273135 -4.070377 -6.667981 0 VAL=-1 M V30 21 H 4.476873 0.893981 1.255288 0 M V30 22 H 3.946431 1.918126 0.038587 0 M V30 23 H 5.419778 -0.501992 -1.310121 0 M V30 24 H 6.792694 -2.017540 -3.239909 0 M V30 25 H 6.583424 -3.853250 -4.909550 0 M V30 26 H 2.456544 -4.383705 -3.894565 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 21 M V30 3 1 1 22 M V30 4 1 2 3 M V30 5 1 2 4 M V30 6 1 2 5 M V30 7 1 5 6 M V30 8 1 5 18 M V30 9 1 6 7 M V30 10 1 6 23 M V30 11 1 7 8 M V30 12 1 7 17 M V30 13 1 8 9 M V30 14 1 8 24 M V30 15 1 9 10 M V30 16 1 9 25 M V30 17 1 10 11 M V30 18 1 10 16 M V30 19 1 11 12 M V30 20 1 12 13 M V30 21 1 12 14 M V30 22 1 12 15 M V30 23 1 16 17 M V30 24 1 16 26 M V30 25 1 17 18 M V30 26 1 18 19 M V30 END BOND M V30 END CTAB M END [\V3000]

41f3a88f423f50254c6e8aecfb347971c4be028ad5cef73096f6ff7edacd7736

[H]C1NC(N([H])C2(O[Li])OP(O)(O)C([H])([H])C2([H])[H])C([H])C([H])C1[H].[Li]

[XYZ] 26 Li2 P1 H9 C8 N2 O4 O 1.253 -0.645 -0.626 C 2.552 -0.718 -0.546 C 3.092 -1.267 0.803 C 2.808 -2.764 0.792 P 3.010 -3.259 -0.980 O 3.096 -1.664 -1.556 O 4.373 -3.809 -1.305 O 1.758 -3.858 -1.542 N 3.175 0.597 -0.844 C 4.451 0.846 -1.217 C 4.798 2.156 -1.612 C 6.105 2.450 -1.917 C 7.058 1.431 -1.836 C 6.640 0.171 -1.469 N 5.369 -0.140 -1.161 Li 1.033 -2.022 -1.618 Li 4.951 -2.004 -1.518 H 2.586 -0.755 1.625 H 4.173 -1.082 0.878 H 1.779 -2.955 1.113 H 3.476 -3.310 1.456 H 2.477 1.300 -1.035 H 4.023 2.910 -1.670 H 6.392 3.454 -2.206 H 8.103 1.621 -2.054 H 7.356 -0.648 -1.393[\XYZ]

[V2000] ChemNLP 3D 26 26 0 0 0 0 0 0 0 0999 V2000 1.2534 -0.6453 -0.6261 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 -0.7177 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0923 -1.2670 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8076 -2.7640 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0102 -3.2592 -0.9802 P 0 0 0 0 0 4 0 0 0 0 0 0 3.0956 -1.6643 -1.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 -3.8090 -1.3047 O 0 0 0 0 0 1 0 0 0 0 0 0 1.7579 -3.8581 -1.5415 O 0 0 0 0 0 1 0 0 0 0 0 0 3.1745 0.5966 -0.8440 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 0.8461 -1.2166 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7985 2.1556 -1.6122 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1047 2.4498 -1.9165 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0583 1.4314 -1.8359 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6404 0.1711 -1.4693 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3688 -0.1400 -1.1610 N 0 0 0 0 0 2 0 0 0 0 0 0 1.0333 -2.0224 -1.6176 Li 0 0 0 0 0 1 0 0 0 0 0 0 4.9510 -2.0038 -1.5179 Li 0 0 0 0 0 15 0 0 0 0 0 0 2.5864 -0.7548 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1732 -1.0816 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -2.9553 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 -3.3096 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4771 1.2999 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0227 2.9098 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3922 3.4539 -2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1027 1.6207 -2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3557 -0.6483 -1.3928 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 6 1 0 2 9 1 0 3 4 1 0 3 18 1 0 3 19 1 0 4 5 1 0 4 20 1 0 4 21 1 0 5 6 1 0 5 7 1 0 5 8 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 15 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 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 1.253411 -0.645268 -0.626103 0 M V30 2 C 2.552491 -0.717724 -0.546344 0 M V30 3 C 3.092275 -1.266984 0.803198 0 M V30 4 C 2.807598 -2.764039 0.791549 0 M V30 5 P 3.010177 -3.259207 -0.980157 0 VAL=4 M V30 6 O 3.095590 -1.664332 -1.555880 0 M V30 7 O 4.373338 -3.808972 -1.304682 0 VAL=1 M V30 8 O 1.757904 -3.858132 -1.541523 0 VAL=1 M V30 9 N 3.174514 0.596597 -0.844003 0 M V30 10 C 4.450934 0.846087 -1.216582 0 VAL=3 M V30 11 C 4.798457 2.155558 -1.612190 0 VAL=3 M V30 12 C 6.104715 2.449764 -1.916540 0 VAL=3 M V30 13 C 7.058301 1.431447 -1.835892 0 VAL=3 M V30 14 C 6.640425 0.171079 -1.469326 0 VAL=3 M V30 15 N 5.368786 -0.140039 -1.161040 0 VAL=2 M V30 16 Li 1.033305 -2.022366 -1.617566 0 VAL=1 M V30 17 Li 4.950990 -2.003789 -1.517909 0 VAL=-1 M V30 18 H 2.586415 -0.754828 1.625424 0 M V30 19 H 4.173189 -1.081646 0.878174 0 M V30 20 H 1.779007 -2.955273 1.112621 0 M V30 21 H 3.475753 -3.309584 1.456252 0 M V30 22 H 2.477137 1.299888 -1.034532 0 M V30 23 H 4.022704 2.909812 -1.669900 0 M V30 24 H 6.392235 3.453853 -2.206050 0 M V30 25 H 8.102658 1.620671 -2.053990 0 M V30 26 H 7.355694 -0.648274 -1.392808 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 6 M V30 5 1 2 9 M V30 6 1 3 4 M V30 7 1 3 18 M V30 8 1 3 19 M V30 9 1 4 5 M V30 10 1 4 20 M V30 11 1 4 21 M V30 12 1 5 6 M V30 13 1 5 7 M V30 14 1 5 8 M V30 15 1 9 10 M V30 16 1 9 22 M V30 17 1 10 11 M V30 18 1 10 15 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 26 M V30 END BOND M V30 END CTAB M END [\V3000]

018eca462f0cf201ba8ba6c0a4bf82becc9eeb26463b34f217416bcf4cdc6605

OP(O)O.[H]C1NC(N([H])C(O)C([H])([H])C([H])[H])C([H])C([H])C1[H].[Li].[Li]

[XYZ] 26 Li2 P1 H9 C8 N2 O4 O 4.731 -2.955 -0.318 C 4.606 -1.729 -0.283 C 3.404 -1.083 0.337 C 2.348 -0.746 -0.727 P 1.723 -2.261 -1.634 O 2.793 -2.667 -2.625 O 1.573 -3.395 -0.536 O 0.313 -1.944 -2.140 N 5.609 -0.988 -0.826 C 5.732 0.387 -1.026 C 6.837 0.856 -1.740 C 6.961 2.218 -1.938 C 5.987 3.063 -1.418 C 4.930 2.504 -0.721 N 4.803 1.191 -0.529 Li 3.389 -3.791 -1.153 Li -0.216 -3.161 -0.875 H 3.692 -0.178 0.876 H 2.982 -1.800 1.050 H 2.772 -0.046 -1.451 H 1.515 -0.243 -0.230 H 6.353 -1.560 -1.212 H 7.576 0.163 -2.124 H 7.806 2.616 -2.490 H 6.051 4.136 -1.552 H 4.149 3.125 -0.292[\XYZ]

[V2000] ChemNLP 3D 26 23 0 0 0 0 0 0 0 0999 V2000 4.7310 -2.9549 -0.3184 O 0 0 0 0 0 1 0 0 0 0 0 0 4.6060 -1.7291 -0.2831 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4042 -1.0826 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3481 -0.7461 -0.7271 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7226 -2.2611 -1.6336 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7931 -2.6671 -2.6248 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5728 -3.3949 -0.5355 O 0 0 0 0 0 1 0 0 0 0 0 0 0.3135 -1.9436 -2.1395 O 0 0 0 0 0 1 0 0 0 0 0 0 5.6094 -0.9883 -0.8265 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7323 0.3866 -1.0257 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8367 0.8558 -1.7399 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9615 2.2183 -1.9384 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9868 3.0630 -1.4178 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9297 2.5038 -0.7210 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8028 1.1913 -0.5287 N 0 0 0 0 0 2 0 0 0 0 0 0 3.3886 -3.7906 -1.1534 Li 0 0 0 0 0 15 0 0 0 0 0 0 -0.2156 -3.1608 -0.8747 Li 0 0 0 0 0 15 0 0 0 0 0 0 3.6919 -0.1775 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9815 -1.7997 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7722 -0.0458 -1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5149 -0.2432 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3526 -1.5601 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5755 0.1632 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8058 2.6160 -2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0514 4.1357 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1491 3.1246 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 18 1 0 3 19 1 0 4 20 1 0 4 21 1 0 5 6 1 0 5 7 1 0 5 8 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 15 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 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 23 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.730954 -2.954894 -0.318449 0 VAL=1 M V30 2 C 4.605992 -1.729076 -0.283062 0 VAL=3 M V30 3 C 3.404168 -1.082633 0.337184 0 M V30 4 C 2.348117 -0.746121 -0.727057 0 VAL=3 M V30 5 P 1.722584 -2.261122 -1.633574 0 M V30 6 O 2.793148 -2.667115 -2.624828 0 VAL=1 M V30 7 O 1.572776 -3.394857 -0.535517 0 VAL=1 M V30 8 O 0.313459 -1.943561 -2.139525 0 VAL=1 M V30 9 N 5.609448 -0.988261 -0.826471 0 M V30 10 C 5.732275 0.386615 -1.025711 0 VAL=3 M V30 11 C 6.836670 0.855758 -1.739939 0 VAL=3 M V30 12 C 6.961470 2.218253 -1.938352 0 VAL=3 M V30 13 C 5.986787 3.063000 -1.417817 0 VAL=3 M V30 14 C 4.929656 2.503835 -0.721048 0 VAL=3 M V30 15 N 4.802767 1.191272 -0.528735 0 VAL=2 M V30 16 Li 3.388575 -3.790646 -1.153370 0 VAL=-1 M V30 17 Li -0.215638 -3.160767 -0.874717 0 VAL=-1 M V30 18 H 3.691876 -0.177543 0.876038 0 M V30 19 H 2.981514 -1.799707 1.050218 0 M V30 20 H 2.772199 -0.045772 -1.450696 0 M V30 21 H 1.514921 -0.243179 -0.229832 0 M V30 22 H 6.352610 -1.560116 -1.211678 0 M V30 23 H 7.575516 0.163168 -2.124381 0 M V30 24 H 7.805819 2.615954 -2.489923 0 M V30 25 H 6.051365 4.135727 -1.551708 0 M V30 26 H 4.149052 3.124628 -0.292235 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 9 M V30 4 1 3 4 M V30 5 1 3 18 M V30 6 1 3 19 M V30 7 1 4 20 M V30 8 1 4 21 M V30 9 1 5 6 M V30 10 1 5 7 M V30 11 1 5 8 M V30 12 1 9 10 M V30 13 1 9 22 M V30 14 1 10 11 M V30 15 1 10 15 M V30 16 1 11 12 M V30 17 1 11 23 M V30 18 1 12 13 M V30 19 1 12 24 M V30 20 1 13 14 M V30 21 1 13 25 M V30 22 1 14 15 M V30 23 1 14 26 M V30 END BOND M V30 END CTAB M END [\V3000]

659d363cac2ba106190256e44718b7c938c4df8e43661d34963fa21443bf4288

[H]C1NC(N([H])C(O)C([H])([H])C([H])[H])C([H])C([H])C1[H].[Li]OP(O)O[Li]

[XYZ] 26 Li2 P1 H9 C8 N2 O4 O 1.303 -0.157 -0.758 C 2.479 -0.177 -0.402 C 2.974 -1.141 0.648 C 2.230 -2.477 0.562 P 2.842 -3.381 -0.982 O 1.957 -4.559 -1.230 O 2.748 -2.228 -2.063 O 4.333 -3.609 -0.667 N 3.273 0.834 -0.901 C 4.621 0.908 -1.206 C 5.132 2.089 -1.740 C 6.469 2.140 -2.081 C 7.269 1.033 -1.856 C 6.679 -0.086 -1.305 N 5.380 -0.169 -1.009 Li 1.217 -1.524 -1.924 Li 4.615 -1.996 -1.236 H 2.817 -0.644 1.608 H 4.055 -1.324 0.541 H 1.144 -2.279 0.498 H 2.418 -3.047 1.459 H 2.698 1.553 -1.329 H 4.480 2.938 -1.898 H 6.882 3.045 -2.495 H 8.324 1.035 -2.097 H 7.257 -0.973 -1.099[\XYZ]

[V2000] ChemNLP 3D 26 25 0 0 0 0 0 0 0 0999 V2000 1.3032 -0.1568 -0.7577 O 0 0 0 0 0 1 0 0 0 0 0 0 2.4787 -0.1767 -0.4023 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9745 -1.1409 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2305 -2.4765 0.5622 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8421 -3.3815 -0.9819 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9573 -4.5594 -1.2304 O 0 0 0 0 0 1 0 0 0 0 0 0 2.7477 -2.2278 -2.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -3.6094 -0.6668 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 0.8343 -0.9009 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 0.9078 -1.2065 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1318 2.0889 -1.7398 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4692 2.1399 -2.0806 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2693 1.0332 -1.8560 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6793 -0.0858 -1.3053 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3799 -0.1695 -1.0093 N 0 0 0 0 0 2 0 0 0 0 0 0 1.2173 -1.5238 -1.9239 Li 0 0 0 0 0 1 0 0 0 0 0 0 4.6151 -1.9963 -1.2363 Li 0 0 0 0 0 1 0 0 0 0 0 0 2.8171 -0.6445 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0553 -1.3237 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -2.2791 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4177 -3.0471 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6983 1.5526 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4801 2.9382 -1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8820 3.0448 -2.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3238 1.0348 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2575 -0.9731 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 9 1 0 3 4 1 0 3 18 1 0 3 19 1 0 4 20 1 0 4 21 1 0 5 6 1 0 5 7 1 0 5 8 1 0 7 16 1 0 8 17 1 0 9 10 1 0 9 22 1 0 10 11 1 0 10 15 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 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 1.303243 -0.156762 -0.757724 0 VAL=1 M V30 2 C 2.478678 -0.176738 -0.402300 0 VAL=3 M V30 3 C 2.974459 -1.140909 0.647897 0 M V30 4 C 2.230470 -2.476532 0.562221 0 VAL=3 M V30 5 P 2.842106 -3.381484 -0.981908 0 M V30 6 O 1.957292 -4.559423 -1.230407 0 VAL=1 M V30 7 O 2.747718 -2.227820 -2.063304 0 M V30 8 O 4.333181 -3.609413 -0.666841 0 M V30 9 N 3.272831 0.834332 -0.900897 0 M V30 10 C 4.621407 0.907818 -1.206488 0 VAL=3 M V30 11 C 5.131790 2.088948 -1.739806 0 VAL=3 M V30 12 C 6.469243 2.139886 -2.080638 0 VAL=3 M V30 13 C 7.269283 1.033226 -1.855995 0 VAL=3 M V30 14 C 6.679290 -0.085836 -1.305347 0 VAL=3 M V30 15 N 5.379855 -0.169453 -1.009313 0 VAL=2 M V30 16 Li 1.217291 -1.523825 -1.923880 0 VAL=1 M V30 17 Li 4.615068 -1.996336 -1.236259 0 VAL=1 M V30 18 H 2.817089 -0.644466 1.607883 0 M V30 19 H 4.055257 -1.323651 0.540618 0 M V30 20 H 1.144398 -2.279073 0.498110 0 M V30 21 H 2.417706 -3.047083 1.459323 0 M V30 22 H 2.698315 1.552593 -1.329418 0 M V30 23 H 4.480068 2.938180 -1.898372 0 M V30 24 H 6.881975 3.044767 -2.495164 0 M V30 25 H 8.323786 1.034793 -2.096743 0 M V30 26 H 7.257464 -0.973073 -1.099373 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 9 M V30 4 1 3 4 M V30 5 1 3 18 M V30 6 1 3 19 M V30 7 1 4 20 M V30 8 1 4 21 M V30 9 1 5 6 M V30 10 1 5 7 M V30 11 1 5 8 M V30 12 1 7 16 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 15 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 26 M V30 END BOND M V30 END CTAB M END [\V3000]

1a78793cf224957ce06fe4a1d84c94d0c6e978b85b4a0711a0362264dde1ca8f

[H]N1CC([H])([H])C(C(O)C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])N1.[H]OP(O)O[Li]OP(O)O[H].[Li]

[XYZ] 39 Li2 P2 H16 C10 N2 O7 O 1.865 1.230 1.060 C 2.870 0.785 0.485 C 3.802 -0.036 1.214 N 3.594 -0.239 2.496 N 4.328 -1.272 2.899 C 4.645 -2.097 1.747 P 6.204 -3.137 1.769 O 6.347 -3.546 0.312 O 7.294 -2.380 2.420 O 5.875 -4.432 2.685 P 3.166 -3.172 1.345 O 3.252 -3.494 -0.132 O 2.969 -4.279 2.309 O 1.829 -2.100 1.560 C 4.829 -0.999 0.703 C 2.994 0.848 -1.022 C 2.396 2.118 -1.632 C 2.428 2.035 -3.161 C 1.692 0.793 -3.675 C 2.282 -0.472 -3.053 C 2.214 -0.385 -1.533 Li 1.689 -0.298 2.025 Li 4.914 -3.560 -0.651 H 4.019 -1.696 3.764 H 5.322 -5.190 2.484 H 1.052 -2.672 1.579 H 4.677 -1.348 -0.320 H 5.834 -0.563 0.780 H 4.049 0.748 -1.310 H 2.971 2.991 -1.301 H 1.371 2.239 -1.279 H 3.472 2.003 -3.501 H 1.972 2.934 -3.581 H 1.764 0.744 -4.761 H 0.631 0.863 -3.414 H 3.329 -0.596 -3.367 H 1.725 -1.352 -3.388 H 2.628 -1.296 -1.101 H 1.171 -0.295 -1.209[\XYZ]

[V2000] ChemNLP 3D 39 38 0 0 0 0 0 0 0 0999 V2000 1.8652 1.2303 1.0602 O 0 0 0 0 0 1 0 0 0 0 0 0 2.8697 0.7847 0.4848 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8024 -0.0362 1.2137 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5943 -0.2388 2.4956 N 0 0 0 0 0 2 0 0 0 0 0 0 4.3280 -1.2717 2.8986 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6451 -2.0968 1.7472 C 0 0 0 0 0 2 0 0 0 0 0 0 6.2039 -3.1370 1.7693 P 0 0 0 0 0 0 0 0 0 0 0 0 6.3470 -3.5462 0.3117 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2936 -2.3802 2.4203 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8752 -4.4319 2.6849 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1661 -3.1723 1.3446 P 0 0 0 0 0 0 0 0 0 0 0 0 3.2524 -3.4938 -0.1316 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9695 -4.2791 2.3087 O 0 0 0 0 0 1 0 0 0 0 0 0 1.8291 -2.1000 1.5601 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8286 -0.9990 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 0.8475 -1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 2.1180 -1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 2.0348 -3.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6923 0.7932 -3.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2819 -0.4715 -3.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 -0.3845 -1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 -0.2980 2.0255 Li 0 0 0 0 0 15 0 0 0 0 0 0 4.9137 -3.5604 -0.6512 Li 0 0 0 0 0 2 0 0 0 0 0 0 4.0191 -1.6959 3.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3221 -5.1901 2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 -2.6724 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 -1.3483 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8338 -0.5628 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0485 0.7484 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 2.9912 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 2.2390 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4716 2.0025 -3.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9716 2.9342 -3.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 0.7440 -4.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 0.8630 -3.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3287 -0.5957 -3.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7255 -1.3519 -3.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6279 -1.2958 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 -0.2947 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 5 24 1 0 6 15 1 0 7 8 1 0 7 9 1 0 7 10 1 0 8 23 1 0 10 25 1 0 11 12 1 0 11 13 1 0 11 14 1 0 12 23 1 0 14 26 1 0 15 27 1 0 15 28 1 0 16 17 1 0 16 21 1 0 16 29 1 0 17 18 1 0 17 30 1 0 17 31 1 0 18 19 1 0 18 32 1 0 18 33 1 0 19 20 1 0 19 34 1 0 19 35 1 0 20 21 1 0 20 36 1 0 20 37 1 0 21 38 1 0 21 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 38 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.865201 1.230347 1.060245 0 VAL=1 M V30 2 C 2.869707 0.784719 0.484815 0 VAL=3 M V30 3 C 3.802419 -0.036209 1.213663 0 VAL=3 M V30 4 N 3.594344 -0.238765 2.495609 0 VAL=2 M V30 5 N 4.328006 -1.271693 2.898564 0 M V30 6 C 4.645074 -2.096808 1.747239 0 VAL=2 M V30 7 P 6.203859 -3.137027 1.769318 0 M V30 8 O 6.346999 -3.546211 0.311744 0 M V30 9 O 7.293592 -2.380228 2.420334 0 VAL=1 M V30 10 O 5.875210 -4.431903 2.684947 0 M V30 11 P 3.166100 -3.172332 1.344591 0 M V30 12 O 3.252359 -3.493822 -0.131560 0 M V30 13 O 2.969475 -4.279079 2.308661 0 VAL=1 M V30 14 O 1.829096 -2.100035 1.560114 0 M V30 15 C 4.828562 -0.999002 0.702943 0 M V30 16 C 2.993882 0.847544 -1.021635 0 M V30 17 C 2.395951 2.117992 -1.631756 0 M V30 18 C 2.427851 2.034755 -3.161231 0 M V30 19 C 1.692277 0.793234 -3.674921 0 M V30 20 C 2.281852 -0.471545 -3.053250 0 M V30 21 C 2.214319 -0.384525 -1.532668 0 M V30 22 Li 1.688945 -0.297981 2.025482 0 VAL=-1 M V30 23 Li 4.913652 -3.560362 -0.651156 0 VAL=2 M V30 24 H 4.019131 -1.695921 3.764018 0 M V30 25 H 5.322111 -5.190089 2.483891 0 M V30 26 H 1.051553 -2.672362 1.578967 0 M V30 27 H 4.676988 -1.348327 -0.319508 0 M V30 28 H 5.833847 -0.562836 0.779888 0 M V30 29 H 4.048512 0.748424 -1.310482 0 M V30 30 H 2.970976 2.991159 -1.300528 0 M V30 31 H 1.370960 2.239006 -1.278940 0 M V30 32 H 3.471567 2.002511 -3.500820 0 M V30 33 H 1.971648 2.934167 -3.581461 0 M V30 34 H 1.764235 0.743989 -4.760645 0 M V30 35 H 0.631166 0.863030 -3.413921 0 M V30 36 H 3.328728 -0.595664 -3.366583 0 M V30 37 H 1.725492 -1.351884 -3.387610 0 M V30 38 H 2.627865 -1.295793 -1.101261 0 M V30 39 H 1.170888 -0.294675 -1.209297 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 16 M V30 4 1 3 4 M V30 5 1 3 15 M V30 6 1 4 5 M V30 7 1 5 6 M V30 8 1 5 24 M V30 9 1 6 15 M V30 10 1 7 8 M V30 11 1 7 9 M V30 12 1 7 10 M V30 13 1 8 23 M V30 14 1 10 25 M V30 15 1 11 12 M V30 16 1 11 13 M V30 17 1 11 14 M V30 18 1 12 23 M V30 19 1 14 26 M V30 20 1 15 27 M V30 21 1 15 28 M V30 22 1 16 17 M V30 23 1 16 21 M V30 24 1 16 29 M V30 25 1 17 18 M V30 26 1 17 30 M V30 27 1 17 31 M V30 28 1 18 19 M V30 29 1 18 32 M V30 30 1 18 33 M V30 31 1 19 20 M V30 32 1 19 34 M V30 33 1 19 35 M V30 34 1 20 21 M V30 35 1 20 36 M V30 36 1 20 37 M V30 37 1 21 38 M V30 38 1 21 39 M V30 END BOND M V30 END CTAB M END [\V3000]

b0c951b0e52c65bad2be8f1de97cb2cb9eb5082dc3788fc5b37169da94926743

[H]N1CC([H])([H])C(C(O)C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])N1.[H]OP(O)O[Li].[H]OP(O)O[Li]

[XYZ] 39 Li2 P2 H16 C10 N2 O7 O 4.509 1.558 0.833 C 3.806 0.865 0.118 C 3.540 -0.523 0.582 N 2.982 -0.624 1.733 N 2.906 -1.992 2.063 C 4.049 -2.616 1.364 P 5.606 -2.169 2.346 O 5.221 -1.053 3.291 O 6.311 -3.367 2.865 O 6.505 -1.413 1.170 P 3.703 -4.437 1.027 O 2.201 -4.472 0.801 O 4.601 -4.931 -0.048 O 3.952 -5.175 2.450 C 3.941 -1.862 0.039 C 3.093 1.388 -1.103 C 1.590 1.162 -0.874 C 0.771 1.564 -2.101 C 1.247 0.790 -3.332 C 2.727 1.070 -3.592 C 3.581 0.675 -2.382 Li 4.883 0.298 2.214 Li 1.753 -2.826 0.707 H 2.998 -2.026 3.080 H 7.255 -1.902 0.819 H 4.833 -5.414 2.749 H 3.093 -2.281 -0.540 H 4.840 -1.864 -0.576 H 3.295 2.463 -1.191 H 1.267 1.738 -0.005 H 1.413 0.094 -0.656 H 0.877 2.636 -2.274 H -0.286 1.358 -1.911 H 0.658 1.075 -4.203 H 1.101 -0.285 -3.167 H 2.866 2.133 -3.812 H 3.063 0.505 -4.462 H 4.625 0.947 -2.568 H 3.533 -0.407 -2.247[\XYZ]

[V2000] ChemNLP 3D 39 38 0 0 0 0 0 0 0 0999 V2000 4.5091 1.5581 0.8329 O 0 0 0 0 0 1 0 0 0 0 0 0 3.8057 0.8652 0.1183 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5404 -0.5233 0.5824 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9817 -0.6237 1.7330 N 0 0 0 0 0 2 0 0 0 0 0 0 2.9060 -1.9920 2.0628 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0493 -2.6163 1.3637 C 0 0 0 0 0 2 0 0 0 0 0 0 5.6060 -2.1688 2.3456 P 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 -1.0534 3.2907 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3108 -3.3666 2.8650 O 0 0 0 0 0 1 0 0 0 0 0 0 6.5051 -1.4128 1.1702 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7029 -4.4366 1.0274 P 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 -4.4722 0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6005 -4.9306 -0.0479 O 0 0 0 0 0 1 0 0 0 0 0 0 3.9524 -5.1747 2.4502 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9413 -1.8625 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 1.3877 -1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5903 1.1620 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7705 1.5641 -2.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 0.7901 -3.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7266 1.0704 -3.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 0.6755 -2.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 0.2980 2.2140 Li 0 0 0 0 0 1 0 0 0 0 0 0 1.7532 -2.8264 0.7066 Li 0 0 0 0 0 1 0 0 0 0 0 0 2.9984 -2.0256 3.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2547 -1.9023 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8332 -5.4135 2.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0927 -2.2813 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8399 -1.8644 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 2.4629 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2671 1.7377 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 0.0944 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8773 2.6360 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2862 1.3576 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6579 1.0748 -4.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1011 -0.2846 -3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 2.1325 -3.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 0.5054 -4.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 0.9469 -2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 -0.4067 -2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 5 24 1 0 6 15 1 0 7 8 1 0 7 9 1 0 7 10 1 0 8 22 1 0 10 25 1 0 11 12 1 0 11 13 1 0 11 14 1 0 12 23 1 0 14 26 1 0 15 27 1 0 15 28 1 0 16 17 1 0 16 21 1 0 16 29 1 0 17 18 1 0 17 30 1 0 17 31 1 0 18 19 1 0 18 32 1 0 18 33 1 0 19 20 1 0 19 34 1 0 19 35 1 0 20 21 1 0 20 36 1 0 20 37 1 0 21 38 1 0 21 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 38 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.509087 1.558051 0.832924 0 VAL=1 M V30 2 C 3.805686 0.865237 0.118296 0 VAL=3 M V30 3 C 3.540359 -0.523323 0.582428 0 VAL=3 M V30 4 N 2.981746 -0.623702 1.733002 0 VAL=2 M V30 5 N 2.905978 -1.991967 2.062769 0 M V30 6 C 4.049305 -2.616277 1.363681 0 VAL=2 M V30 7 P 5.606027 -2.168835 2.345599 0 M V30 8 O 5.220761 -1.053363 3.290720 0 M V30 9 O 6.310761 -3.366609 2.864993 0 VAL=1 M V30 10 O 6.505150 -1.412823 1.170156 0 M V30 11 P 3.702924 -4.436616 1.027406 0 M V30 12 O 2.201098 -4.472193 0.800994 0 M V30 13 O 4.600534 -4.930596 -0.047897 0 VAL=1 M V30 14 O 3.952381 -5.174678 2.450230 0 M V30 15 C 3.941293 -1.862489 0.038961 0 M V30 16 C 3.093016 1.387680 -1.103270 0 M V30 17 C 1.590264 1.161976 -0.874231 0 M V30 18 C 0.770508 1.564102 -2.101145 0 M V30 19 C 1.247340 0.790074 -3.332424 0 M V30 20 C 2.726637 1.070359 -3.591817 0 M V30 21 C 3.581424 0.675453 -2.381811 0 M V30 22 Li 4.883284 0.297978 2.213954 0 VAL=1 M V30 23 Li 1.753168 -2.826376 0.706574 0 VAL=1 M V30 24 H 2.998376 -2.025628 3.080251 0 M V30 25 H 7.254694 -1.902273 0.818850 0 M V30 26 H 4.833237 -5.413538 2.748519 0 M V30 27 H 3.092697 -2.281275 -0.539500 0 M V30 28 H 4.839890 -1.864389 -0.576211 0 M V30 29 H 3.294535 2.462925 -1.190702 0 M V30 30 H 1.267072 1.737709 -0.004998 0 M V30 31 H 1.412790 0.094411 -0.656215 0 M V30 32 H 0.877340 2.635981 -2.274339 0 M V30 33 H -0.286183 1.357635 -1.911472 0 M V30 34 H 0.657858 1.074811 -4.203486 0 M V30 35 H 1.101058 -0.284563 -3.166680 0 M V30 36 H 2.865933 2.132535 -3.812097 0 M V30 37 H 3.063205 0.505370 -4.462414 0 M V30 38 H 4.625403 0.946889 -2.567893 0 M V30 39 H 3.533056 -0.406686 -2.246857 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 16 M V30 4 1 3 4 M V30 5 1 3 15 M V30 6 1 4 5 M V30 7 1 5 6 M V30 8 1 5 24 M V30 9 1 6 15 M V30 10 1 7 8 M V30 11 1 7 9 M V30 12 1 7 10 M V30 13 1 8 22 M V30 14 1 10 25 M V30 15 1 11 12 M V30 16 1 11 13 M V30 17 1 11 14 M V30 18 1 12 23 M V30 19 1 14 26 M V30 20 1 15 27 M V30 21 1 15 28 M V30 22 1 16 17 M V30 23 1 16 21 M V30 24 1 16 29 M V30 25 1 17 18 M V30 26 1 17 30 M V30 27 1 17 31 M V30 28 1 18 19 M V30 29 1 18 32 M V30 30 1 18 33 M V30 31 1 19 20 M V30 32 1 19 34 M V30 33 1 19 35 M V30 34 1 20 21 M V30 35 1 20 36 M V30 36 1 20 37 M V30 37 1 21 38 M V30 38 1 21 39 M V30 END BOND M V30 END CTAB M END [\V3000]

c601b98c259f5454c3ecf7c24fc7051de32d25c9b4b00bb105630191e1109313

[H]N1CC([H])([H])C(C(O)C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])N1.[H]OP(O)O.[H]OP(O)O[Li].[Li]

[XYZ] 39 Li2 P2 H16 C10 N2 O7 O 3.205 1.372 0.798 C 2.795 0.460 0.091 C 2.746 -0.881 0.704 N 2.628 -0.957 1.985 N 2.924 -2.263 2.389 C 3.859 -2.764 1.351 P 5.519 -1.905 1.639 O 6.635 -2.856 1.831 O 5.585 -0.769 0.654 O 5.229 -1.074 3.099 P 3.774 -4.624 1.324 O 2.292 -4.911 1.425 O 4.604 -5.256 0.273 O 4.319 -4.950 2.865 C 3.178 -2.190 0.109 C 2.533 0.662 -1.376 C 3.944 0.600 -2.021 C 3.956 1.070 -3.472 C 3.355 2.471 -3.578 C 1.909 2.441 -3.086 C 1.864 2.026 -1.611 Li 4.395 0.271 1.816 Li 2.227 -4.064 2.960 H 3.431 -2.139 3.269 H 5.716 -1.363 3.876 H 5.207 -5.315 2.920 H 2.302 -2.785 -0.181 H 3.839 -2.086 -0.751 H 1.910 -0.156 -1.775 H 4.323 -0.429 -1.962 H 4.617 1.239 -1.436 H 3.390 0.368 -4.104 H 4.994 1.071 -3.819 H 3.399 2.820 -4.613 H 3.944 3.165 -2.965 H 1.323 1.750 -3.694 H 1.463 3.438 -3.182 H 0.826 1.971 -1.277 H 2.380 2.773 -1.006[\XYZ]

[V2000] ChemNLP 3D 39 37 0 0 0 0 0 0 0 0999 V2000 3.2054 1.3722 0.7978 O 0 0 0 0 0 1 0 0 0 0 0 0 2.7954 0.4603 0.0914 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7460 -0.8809 0.7038 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6282 -0.9570 1.9851 N 0 0 0 0 0 2 0 0 0 0 0 0 2.9244 -2.2632 2.3893 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8594 -2.7642 1.3506 C 0 0 0 0 0 2 0 0 0 0 0 0 5.5194 -1.9054 1.6386 P 0 0 0 0 0 0 0 0 0 0 0 0 6.6346 -2.8558 1.8314 O 0 0 0 0 0 1 0 0 0 0 0 0 5.5851 -0.7689 0.6539 O 0 0 0 0 0 1 0 0 0 0 0 0 5.2294 -1.0740 3.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7741 -4.6238 1.3236 P 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -4.9107 1.4253 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -5.2555 0.2733 O 0 0 0 0 0 1 0 0 0 0 0 0 4.3194 -4.9499 2.8654 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 -2.1895 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 0.6623 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9443 0.5997 -2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 1.0703 -3.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3553 2.4711 -3.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 2.4414 -3.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8641 2.0256 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 0.2707 1.8162 Li 0 0 0 0 0 15 0 0 0 0 0 0 2.2272 -4.0639 2.9604 Li 0 0 0 0 0 1 0 0 0 0 0 0 3.4305 -2.1393 3.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -1.3632 3.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2069 -5.3145 2.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 -2.7850 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8392 -2.0860 -0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9097 -0.1557 -1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3231 -0.4291 -1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6169 1.2395 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 0.3683 -4.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 1.0712 -3.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 2.8199 -4.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 3.1647 -2.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 1.7499 -3.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4627 3.4375 -3.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8259 1.9714 -1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 2.7727 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 5 24 1 0 6 15 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 25 1 0 11 12 1 0 11 13 1 0 11 14 1 0 12 23 1 0 14 26 1 0 15 27 1 0 15 28 1 0 16 17 1 0 16 21 1 0 16 29 1 0 17 18 1 0 17 30 1 0 17 31 1 0 18 19 1 0 18 32 1 0 18 33 1 0 19 20 1 0 19 34 1 0 19 35 1 0 20 21 1 0 20 36 1 0 20 37 1 0 21 38 1 0 21 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 37 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.205428 1.372184 0.797795 0 VAL=1 M V30 2 C 2.795387 0.460341 0.091436 0 VAL=3 M V30 3 C 2.746015 -0.880894 0.703808 0 VAL=3 M V30 4 N 2.628224 -0.956963 1.985082 0 VAL=2 M V30 5 N 2.924392 -2.263198 2.389289 0 M V30 6 C 3.859398 -2.764158 1.350579 0 VAL=2 M V30 7 P 5.519386 -1.905364 1.638605 0 M V30 8 O 6.634621 -2.855765 1.831368 0 VAL=1 M V30 9 O 5.585094 -0.768919 0.653853 0 VAL=1 M V30 10 O 5.229411 -1.073975 3.099318 0 M V30 11 P 3.774053 -4.623765 1.323582 0 M V30 12 O 2.291746 -4.910652 1.425341 0 M V30 13 O 4.603825 -5.255504 0.273261 0 VAL=1 M V30 14 O 4.319377 -4.949856 2.865350 0 M V30 15 C 3.177515 -2.189533 0.109111 0 M V30 16 C 2.533356 0.662322 -1.375986 0 M V30 17 C 3.944294 0.599653 -2.020837 0 M V30 18 C 3.956165 1.070306 -3.472348 0 M V30 19 C 3.355309 2.471050 -3.577938 0 M V30 20 C 1.908983 2.441392 -3.086295 0 M V30 21 C 1.864096 2.025552 -1.610901 0 M V30 22 Li 4.395475 0.270712 1.816172 0 VAL=-1 M V30 23 Li 2.227182 -4.063901 2.960448 0 VAL=1 M V30 24 H 3.430534 -2.139300 3.268508 0 M V30 25 H 5.715684 -1.363223 3.875645 0 M V30 26 H 5.206942 -5.314509 2.920126 0 M V30 27 H 2.301543 -2.784975 -0.180823 0 M V30 28 H 3.839207 -2.085976 -0.751295 0 M V30 29 H 1.909731 -0.155686 -1.774930 0 M V30 30 H 4.323138 -0.429148 -1.961986 0 M V30 31 H 4.616892 1.239470 -1.435909 0 M V30 32 H 3.390188 0.368302 -4.103664 0 M V30 33 H 4.993870 1.071165 -3.818599 0 M V30 34 H 3.399068 2.819894 -4.613020 0 M V30 35 H 3.943742 3.164740 -2.964801 0 M V30 36 H 1.322625 1.749859 -3.694060 0 M V30 37 H 1.462741 3.437503 -3.182233 0 M V30 38 H 0.825900 1.971404 -1.276701 0 M V30 39 H 2.379636 2.772736 -1.005802 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 16 M V30 4 1 3 4 M V30 5 1 3 15 M V30 6 1 4 5 M V30 7 1 5 6 M V30 8 1 5 24 M V30 9 1 6 15 M V30 10 1 7 8 M V30 11 1 7 9 M V30 12 1 7 10 M V30 13 1 10 25 M V30 14 1 11 12 M V30 15 1 11 13 M V30 16 1 11 14 M V30 17 1 12 23 M V30 18 1 14 26 M V30 19 1 15 27 M V30 20 1 15 28 M V30 21 1 16 17 M V30 22 1 16 21 M V30 23 1 16 29 M V30 24 1 17 18 M V30 25 1 17 30 M V30 26 1 17 31 M V30 27 1 18 19 M V30 28 1 18 32 M V30 29 1 18 33 M V30 30 1 19 20 M V30 31 1 19 34 M V30 32 1 19 35 M V30 33 1 20 21 M V30 34 1 20 36 M V30 35 1 20 37 M V30 36 1 21 38 M V30 37 1 21 39 M V30 END BOND M V30 END CTAB M END [\V3000]

139f99b8479f398d5875374481530886ef814bec01d3ce1b2ce6cef753455226

[H]OP(O)(O)C1N([H])NC(C(O)C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C1([H])[H].[H]OP(O)O[Li].[Li]

[XYZ] 39 Li2 P2 H16 C10 N2 O7 O 5.032 -0.843 -1.915 C 3.852 -0.783 -1.560 C 3.378 -1.824 -0.660 N 2.272 -1.775 0.009 N 2.381 -2.578 1.123 C 3.839 -2.732 1.375 P 4.429 -1.112 2.144 O 5.506 -0.537 1.233 O 3.250 -0.271 2.454 O 5.100 -1.575 3.554 P 4.046 -4.288 2.358 O 3.304 -5.343 1.570 O 5.412 -4.528 2.868 O 2.937 -3.950 3.574 C 4.326 -2.833 -0.062 C 3.062 0.480 -1.880 C 4.094 1.591 -2.148 C 3.456 2.963 -2.351 C 2.570 3.325 -1.160 C 1.477 2.271 -1.003 C 2.082 0.887 -0.767 Li 5.862 -0.233 -0.425 Li 1.812 -4.401 1.838 H 1.931 -2.047 1.874 H 5.975 -1.958 3.647 H 3.270 -3.538 4.379 H 4.139 -3.826 -0.492 H 5.384 -2.586 -0.193 H 2.497 0.284 -2.803 H 4.689 1.331 -3.028 H 4.780 1.635 -1.278 H 2.854 2.952 -3.266 H 4.245 3.710 -2.480 H 2.123 4.310 -1.313 H 3.176 3.370 -0.247 H 0.853 2.254 -1.903 H 0.833 2.523 -0.154 H 1.272 0.155 -0.705 H 2.613 0.882 0.193[\XYZ]

[V2000] ChemNLP 3D 39 38 0 0 0 0 0 0 0 0999 V2000 5.0319 -0.8434 -1.9152 O 0 0 0 0 0 1 0 0 0 0 0 0 3.8522 -0.7827 -1.5600 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3780 -1.8242 -0.6602 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2719 -1.7752 0.0092 N 0 0 0 0 0 2 0 0 0 0 0 0 2.3806 -2.5781 1.1226 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 -2.7316 1.3750 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4289 -1.1120 2.1445 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5060 -0.5371 1.2331 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2504 -0.2713 2.4545 O 0 0 0 0 0 1 0 0 0 0 0 0 5.0998 -1.5750 3.5538 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0463 -4.2877 2.3577 P 0 0 0 0 0 4 0 0 0 0 0 0 3.3042 -5.3426 1.5701 O 0 0 0 0 0 1 0 0 0 0 0 0 5.4116 -4.5277 2.8684 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9372 -3.9501 3.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3256 -2.8330 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0620 0.4799 -1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 1.5912 -2.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4558 2.9633 -2.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5702 3.3252 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 2.2712 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0817 0.8866 -0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8621 -0.2333 -0.4254 Li 0 0 0 0 0 1 0 0 0 0 0 0 1.8124 -4.4013 1.8383 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.9308 -2.0468 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -1.9580 3.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 -3.5380 4.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1394 -3.8256 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3839 -2.5859 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4972 0.2836 -2.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6888 1.3306 -3.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7804 1.6352 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 2.9525 -3.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2449 3.7101 -2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 4.3099 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1764 3.3703 -0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 2.2536 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8329 2.5227 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2725 0.1554 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 0.8818 0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 5 24 1 0 6 11 1 0 6 15 1 0 7 8 1 0 7 9 1 0 7 10 1 0 8 22 1 0 10 25 1 0 11 12 1 0 11 13 1 0 11 14 1 0 14 26 1 0 15 27 1 0 15 28 1 0 16 17 1 0 16 21 1 0 16 29 1 0 17 18 1 0 17 30 1 0 17 31 1 0 18 19 1 0 18 32 1 0 18 33 1 0 19 20 1 0 19 34 1 0 19 35 1 0 20 21 1 0 20 36 1 0 20 37 1 0 21 38 1 0 21 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 38 0 0 0 M V30 BEGIN ATOM M V30 1 O 5.031928 -0.843440 -1.915163 0 VAL=1 M V30 2 C 3.852168 -0.782669 -1.560029 0 VAL=3 M V30 3 C 3.377986 -1.824246 -0.660217 0 VAL=3 M V30 4 N 2.271860 -1.775160 0.009195 0 VAL=2 M V30 5 N 2.380567 -2.578061 1.122632 0 M V30 6 C 3.839299 -2.731643 1.374983 0 VAL=3 M V30 7 P 4.428906 -1.112035 2.144484 0 M V30 8 O 5.505978 -0.537103 1.233089 0 M V30 9 O 3.250414 -0.271308 2.454466 0 VAL=1 M V30 10 O 5.099765 -1.574974 3.553834 0 M V30 11 P 4.046301 -4.287738 2.357741 0 VAL=4 M V30 12 O 3.304176 -5.342572 1.570129 0 VAL=1 M V30 13 O 5.411551 -4.527660 2.868367 0 VAL=1 M V30 14 O 2.937158 -3.950075 3.573506 0 M V30 15 C 4.325634 -2.832996 -0.061622 0 M V30 16 C 3.062008 0.479924 -1.879720 0 M V30 17 C 4.093720 1.591232 -2.147748 0 M V30 18 C 3.455829 2.963258 -2.351193 0 M V30 19 C 2.570189 3.325187 -1.160032 0 M V30 20 C 1.477078 2.271179 -1.002880 0 M V30 21 C 2.081728 0.886551 -0.766625 0 M V30 22 Li 5.862055 -0.233334 -0.425444 0 VAL=1 M V30 23 Li 1.812434 -4.401253 1.838341 0 VAL=-1 M V30 24 H 1.930770 -2.046784 1.873961 0 M V30 25 H 5.974960 -1.958039 3.646903 0 M V30 26 H 3.269703 -3.538049 4.379178 0 M V30 27 H 4.139427 -3.825598 -0.491813 0 M V30 28 H 5.383909 -2.585929 -0.193285 0 M V30 29 H 2.497211 0.283648 -2.803443 0 M V30 30 H 4.688822 1.330617 -3.028315 0 M V30 31 H 4.780388 1.635197 -1.278478 0 M V30 32 H 2.853754 2.952498 -3.266193 0 M V30 33 H 4.244948 3.710123 -2.479644 0 M V30 34 H 2.122940 4.309858 -1.313125 0 M V30 35 H 3.176412 3.370278 -0.247257 0 M V30 36 H 0.852804 2.253621 -1.902529 0 M V30 37 H 0.832902 2.522749 -0.154394 0 M V30 38 H 1.272454 0.155394 -0.705317 0 M V30 39 H 2.613033 0.881807 0.193214 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 16 M V30 4 1 3 4 M V30 5 1 3 15 M V30 6 1 4 5 M V30 7 1 5 6 M V30 8 1 5 24 M V30 9 1 6 11 M V30 10 1 6 15 M V30 11 1 7 8 M V30 12 1 7 9 M V30 13 1 7 10 M V30 14 1 8 22 M V30 15 1 10 25 M V30 16 1 11 12 M V30 17 1 11 13 M V30 18 1 11 14 M V30 19 1 14 26 M V30 20 1 15 27 M V30 21 1 15 28 M V30 22 1 16 17 M V30 23 1 16 21 M V30 24 1 16 29 M V30 25 1 17 18 M V30 26 1 17 30 M V30 27 1 17 31 M V30 28 1 18 19 M V30 29 1 18 32 M V30 30 1 18 33 M V30 31 1 19 20 M V30 32 1 19 34 M V30 33 1 19 35 M V30 34 1 20 21 M V30 35 1 20 36 M V30 36 1 20 37 M V30 37 1 21 38 M V30 38 1 21 39 M V30 END BOND M V30 END CTAB M END [\V3000]

94f41cc60b3c4a31f80929541e2343fe8f1168e5d1f9aa02a9246ba69eed08c5

[H]OP(O)O[K]O(P(O)O[H])[K]1OC1(C1NN([H])CC1([H])[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]

[XYZ] 39 K2 P2 H16 C10 N2 O7 O 1.400 -0.250 -0.509 C 2.481 0.161 -0.074 C 3.134 1.281 -0.679 N 4.421 1.504 -0.532 N 4.810 2.375 -1.433 C 3.832 2.583 -2.491 P 3.863 4.441 -2.853 O 5.271 4.857 -3.065 O 2.784 4.760 -3.843 O 3.302 4.949 -1.380 P 4.259 1.439 -3.972 O 2.965 0.747 -4.357 O 5.052 2.121 -5.028 O 5.191 0.258 -3.239 C 2.549 2.113 -1.796 C 3.248 -0.641 0.965 C 3.910 -1.804 0.205 C 4.611 -2.762 1.170 C 3.619 -3.278 2.218 C 2.998 -2.119 2.996 C 2.287 -1.163 2.041 K 1.791 2.848 -4.641 K 2.905 -0.839 -2.423 H 5.802 2.478 -1.583 H 3.817 5.375 -0.692 H 6.124 0.242 -3.484 H 1.887 1.519 -2.456 H 1.971 2.955 -1.387 H 4.034 -0.023 1.424 H 4.634 -1.395 -0.519 H 3.134 -2.346 -0.367 H 5.433 -2.237 1.667 H 5.032 -3.600 0.611 H 4.131 -3.958 2.906 H 2.829 -3.849 1.720 H 3.775 -1.579 3.545 H 2.278 -2.499 3.722 H 1.874 -0.315 2.592 H 1.454 -1.679 1.549[\XYZ]

[V2000] ChemNLP 3D 39 41 0 0 0 0 0 0 0 0999 V2000 1.3998 -0.2497 -0.5085 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 0.1608 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 1.2808 -0.6791 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4213 1.5043 -0.5319 N 0 0 0 0 0 2 0 0 0 0 0 0 4.8102 2.3754 -1.4329 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8317 2.5834 -2.4911 C 0 0 0 0 0 2 0 0 0 0 0 0 3.8625 4.4414 -2.8533 P 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 4.8566 -3.0648 O 0 0 0 0 0 1 0 0 0 0 0 0 2.7836 4.7603 -3.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 4.9489 -1.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2589 1.4389 -3.9722 P 0 0 0 0 0 0 0 0 0 0 0 0 2.9653 0.7473 -4.3567 O 0 0 0 0 0 3 0 0 0 0 0 0 5.0524 2.1209 -5.0284 O 0 0 0 0 0 1 0 0 0 0 0 0 5.1912 0.2584 -3.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5489 2.1129 -1.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2480 -0.6408 0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 -1.8044 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6105 -2.7615 1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 -3.2783 2.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9983 -2.1193 2.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 -1.1634 2.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7908 2.8483 -4.6412 K 0 0 0 0 0 2 0 0 0 0 0 0 2.9049 -0.8395 -2.4233 K 0 0 0 0 0 3 0 0 0 0 0 0 5.8020 2.4778 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8168 5.3752 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1240 0.2423 -3.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8871 1.5190 -2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 2.9547 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0336 -0.0228 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6345 -1.3952 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1336 -2.3458 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4334 -2.2368 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 -3.6003 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1307 -3.9580 2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8287 -3.8494 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7749 -1.5790 3.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 -2.4994 3.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 -0.3145 2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -1.6793 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 2 3 1 0 2 16 1 0 2 23 1 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 5 24 1 0 6 15 1 0 7 8 1 0 7 9 1 0 7 10 1 0 9 22 1 0 10 25 1 0 11 12 1 0 11 13 1 0 11 14 1 0 12 22 1 0 12 23 1 0 14 26 1 0 15 27 1 0 15 28 1 0 16 17 1 0 16 21 1 0 16 29 1 0 17 18 1 0 17 30 1 0 17 31 1 0 18 19 1 0 18 32 1 0 18 33 1 0 19 20 1 0 19 34 1 0 19 35 1 0 20 21 1 0 20 36 1 0 20 37 1 0 21 38 1 0 21 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 41 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.399762 -0.249746 -0.508542 0 M V30 2 C 2.481225 0.160772 -0.073974 0 M V30 3 C 3.134310 1.280792 -0.679145 0 VAL=3 M V30 4 N 4.421291 1.504317 -0.531855 0 VAL=2 M V30 5 N 4.810170 2.375365 -1.432875 0 M V30 6 C 3.831715 2.583422 -2.491137 0 VAL=2 M V30 7 P 3.862523 4.441436 -2.853291 0 M V30 8 O 5.270751 4.856555 -3.064849 0 VAL=1 M V30 9 O 2.783628 4.760321 -3.842954 0 M V30 10 O 3.301556 4.948890 -1.380022 0 M V30 11 P 4.258909 1.438864 -3.972158 0 M V30 12 O 2.965343 0.747307 -4.356694 0 VAL=3 M V30 13 O 5.052448 2.120879 -5.028441 0 VAL=1 M V30 14 O 5.191196 0.258356 -3.239338 0 M V30 15 C 2.548917 2.112853 -1.795856 0 M V30 16 C 3.248010 -0.640827 0.965499 0 M V30 17 C 3.909756 -1.804409 0.205385 0 M V30 18 C 4.610541 -2.761539 1.169807 0 M V30 19 C 3.618610 -3.278259 2.217605 0 M V30 20 C 2.998277 -2.119295 2.996042 0 M V30 21 C 2.286972 -1.163358 2.041012 0 M V30 22 K 1.790761 2.848254 -4.641223 0 VAL=2 M V30 23 K 2.904860 -0.839450 -2.423290 0 VAL=3 M V30 24 H 5.802025 2.477808 -1.583096 0 M V30 25 H 3.816784 5.375176 -0.691821 0 M V30 26 H 6.124028 0.242337 -3.484364 0 M V30 27 H 1.887066 1.518965 -2.456053 0 M V30 28 H 1.971042 2.954660 -1.387119 0 M V30 29 H 4.033594 -0.022842 1.424017 0 M V30 30 H 4.634474 -1.395154 -0.518614 0 M V30 31 H 3.133613 -2.345841 -0.366753 0 M V30 32 H 5.433397 -2.236822 1.666575 0 M V30 33 H 5.032157 -3.600342 0.610800 0 M V30 34 H 4.130666 -3.957959 2.905914 0 M V30 35 H 2.828733 -3.849365 1.720479 0 M V30 36 H 3.774915 -1.578969 3.544548 0 M V30 37 H 2.277582 -2.499358 3.722292 0 M V30 38 H 1.874488 -0.314535 2.591719 0 M V30 39 H 1.453807 -1.679259 1.548866 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 2 3 M V30 4 1 2 16 M V30 5 1 2 23 M V30 6 1 3 4 M V30 7 1 3 15 M V30 8 1 4 5 M V30 9 1 5 6 M V30 10 1 5 24 M V30 11 1 6 15 M V30 12 1 7 8 M V30 13 1 7 9 M V30 14 1 7 10 M V30 15 1 9 22 M V30 16 1 10 25 M V30 17 1 11 12 M V30 18 1 11 13 M V30 19 1 11 14 M V30 20 1 12 22 M V30 21 1 12 23 M V30 22 1 14 26 M V30 23 1 15 27 M V30 24 1 15 28 M V30 25 1 16 17 M V30 26 1 16 21 M V30 27 1 16 29 M V30 28 1 17 18 M V30 29 1 17 30 M V30 30 1 17 31 M V30 31 1 18 19 M V30 32 1 18 32 M V30 33 1 18 33 M V30 34 1 19 20 M V30 35 1 19 34 M V30 36 1 19 35 M V30 37 1 20 21 M V30 38 1 20 36 M V30 39 1 20 37 M V30 40 1 21 38 M V30 41 1 21 39 M V30 END BOND M V30 END CTAB M END [\V3000]

dc0893eab7edeeb6ef1771fcaa4fa7a162d3c0304d3184251d0b194512d505aa

[H]OP(O)O[K]OP(O[H])O[K]OC(C1NN([H])CC1([H])[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]

[XYZ] 39 K2 P2 H16 C10 N2 O7 O 0.812 -0.641 -0.351 C 1.892 -0.131 -0.043 C 2.356 1.031 -0.782 N 1.559 1.441 -1.743 N 2.140 2.426 -2.409 C 3.583 2.421 -2.198 P 4.199 1.158 -3.490 O 4.182 -0.221 -2.896 O 3.375 1.386 -4.737 O 5.773 1.498 -3.756 P 4.182 4.186 -2.473 O 5.527 4.185 -3.150 O 3.068 4.880 -3.196 O 4.282 4.749 -0.948 C 3.647 1.825 -0.790 C 2.762 -0.920 0.925 C 3.775 -0.158 1.782 C 4.583 -1.142 2.635 C 5.304 -2.157 1.744 C 4.307 -2.926 0.874 C 3.462 -1.971 0.034 K 3.895 3.711 -5.240 K 2.017 -1.050 -2.512 H 1.788 2.560 -3.355 H 6.187 2.373 -3.825 H 5.062 5.018 -0.460 H 3.616 2.603 -0.018 H 4.550 1.228 -0.652 H 2.071 -1.458 1.590 H 3.254 0.555 2.425 H 4.473 0.399 1.151 H 3.918 -1.662 3.331 H 5.316 -0.586 3.226 H 5.862 -2.862 2.366 H 6.026 -1.635 1.104 H 3.646 -3.522 1.512 H 4.844 -3.614 0.211 H 2.685 -2.537 -0.515 H 4.090 -1.451 -0.712[\XYZ]

[V2000] ChemNLP 3D 39 40 0 0 0 0 0 0 0 0999 V2000 0.8120 -0.6414 -0.3508 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 -0.1312 -0.0429 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3562 1.0307 -0.7818 C 0 0 0 0 0 3 0 0 0 0 0 0 1.5586 1.4412 -1.7427 N 0 0 0 0 0 2 0 0 0 0 0 0 2.1398 2.4264 -2.4093 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5829 2.4206 -2.1982 C 0 0 0 0 0 2 0 0 0 0 0 0 4.1990 1.1583 -3.4896 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -0.2212 -2.8964 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 1.3863 -4.7375 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 1.4982 -3.7561 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1822 4.1861 -2.4733 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 4.1853 -3.1499 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0678 4.8797 -3.1961 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2817 4.7493 -0.9478 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 1.8252 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 -0.9199 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7748 -0.1582 1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 -1.1416 2.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 -2.1569 1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3069 -2.9262 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 -1.9705 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8952 3.7109 -5.2396 K 0 0 0 0 0 2 0 0 0 0 0 0 2.0166 -1.0496 -2.5121 K 0 0 0 0 0 2 0 0 0 0 0 0 1.7882 2.5595 -3.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1866 2.3726 -3.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0624 5.0182 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6161 2.6030 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 1.2280 -0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0705 -1.4581 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2539 0.5551 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4725 0.3995 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9184 -1.6624 3.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3157 -0.5858 3.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8616 -2.8619 2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0261 -1.6347 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6458 -3.5217 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8438 -3.6136 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6854 -2.5369 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0896 -1.4507 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 5 24 1 0 6 15 1 0 7 8 1 0 7 9 1 0 7 10 1 0 8 23 1 0 9 22 1 0 10 25 1 0 11 12 1 0 11 13 1 0 11 14 1 0 13 22 1 0 14 26 1 0 15 27 1 0 15 28 1 0 16 17 1 0 16 21 1 0 16 29 1 0 17 18 1 0 17 30 1 0 17 31 1 0 18 19 1 0 18 32 1 0 18 33 1 0 19 20 1 0 19 34 1 0 19 35 1 0 20 21 1 0 20 36 1 0 20 37 1 0 21 38 1 0 21 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 40 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.812021 -0.641442 -0.350767 0 M V30 2 C 1.892192 -0.131239 -0.042855 0 VAL=3 M V30 3 C 2.356240 1.030661 -0.781828 0 VAL=3 M V30 4 N 1.558612 1.441206 -1.742711 0 VAL=2 M V30 5 N 2.139793 2.426396 -2.409343 0 M V30 6 C 3.582947 2.420624 -2.198196 0 VAL=2 M V30 7 P 4.199003 1.158305 -3.489614 0 M V30 8 O 4.182041 -0.221159 -2.896404 0 M V30 9 O 3.375373 1.386287 -4.737451 0 M V30 10 O 5.772916 1.498235 -3.756090 0 M V30 11 P 4.182163 4.186100 -2.473291 0 M V30 12 O 5.527021 4.185306 -3.149940 0 VAL=1 M V30 13 O 3.067790 4.879707 -3.196145 0 M V30 14 O 4.281674 4.749256 -0.947809 0 M V30 15 C 3.647345 1.825237 -0.789972 0 M V30 16 C 2.762303 -0.919863 0.924841 0 M V30 17 C 3.774817 -0.158188 1.781811 0 M V30 18 C 4.582805 -1.141622 2.634924 0 M V30 19 C 5.304035 -2.156928 1.743779 0 M V30 20 C 4.306920 -2.926206 0.874364 0 M V30 21 C 3.461657 -1.970510 0.034108 0 M V30 22 K 3.895219 3.710887 -5.239641 0 VAL=2 M V30 23 K 2.016643 -1.049551 -2.512062 0 VAL=2 M V30 24 H 1.788243 2.559537 -3.355407 0 M V30 25 H 6.186614 2.372606 -3.824868 0 M V30 26 H 5.062376 5.018214 -0.460235 0 M V30 27 H 3.616116 2.602993 -0.018316 0 M V30 28 H 4.549555 1.227959 -0.651900 0 M V30 29 H 2.070507 -1.458108 1.590293 0 M V30 30 H 3.253871 0.555067 2.425371 0 M V30 31 H 4.472530 0.399453 1.150827 0 M V30 32 H 3.918371 -1.662353 3.330659 0 M V30 33 H 5.315719 -0.585780 3.225731 0 M V30 34 H 5.861632 -2.861912 2.366136 0 M V30 35 H 6.026065 -1.634739 1.104456 0 M V30 36 H 3.645752 -3.521656 1.512412 0 M V30 37 H 4.843809 -3.613556 0.210795 0 M V30 38 H 2.685372 -2.536886 -0.515324 0 M V30 39 H 4.089629 -1.450728 -0.712034 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 2 3 M V30 4 1 2 16 M V30 5 1 3 4 M V30 6 1 3 15 M V30 7 1 4 5 M V30 8 1 5 6 M V30 9 1 5 24 M V30 10 1 6 15 M V30 11 1 7 8 M V30 12 1 7 9 M V30 13 1 7 10 M V30 14 1 8 23 M V30 15 1 9 22 M V30 16 1 10 25 M V30 17 1 11 12 M V30 18 1 11 13 M V30 19 1 11 14 M V30 20 1 13 22 M V30 21 1 14 26 M V30 22 1 15 27 M V30 23 1 15 28 M V30 24 1 16 17 M V30 25 1 16 21 M V30 26 1 16 29 M V30 27 1 17 18 M V30 28 1 17 30 M V30 29 1 17 31 M V30 30 1 18 19 M V30 31 1 18 32 M V30 32 1 18 33 M V30 33 1 19 20 M V30 34 1 19 34 M V30 35 1 19 35 M V30 36 1 20 21 M V30 37 1 20 36 M V30 38 1 20 37 M V30 39 1 21 38 M V30 40 1 21 39 M V30 END BOND M V30 END CTAB M END [\V3000]

640d737dce41f8d31f4185752157e10fb9dff8b778806800f8f1726b8162b4cc

[H]OP(O)O[K]OC(C1NN([H])([K]OP(O)O[H])CC1([H])[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]

[XYZ] 39 K2 P2 H16 C10 N2 O7 O 1.180 -0.538 -0.404 C 2.216 0.092 -0.205 C 2.573 1.215 -1.054 N 1.708 1.598 -1.965 N 2.278 2.498 -2.777 C 3.742 2.409 -2.677 P 4.216 1.086 -3.965 O 2.944 0.377 -4.327 O 5.088 1.646 -5.035 O 5.103 -0.006 -3.036 P 4.473 4.147 -2.869 O 3.414 5.115 -2.420 O 5.794 4.153 -2.176 O 4.578 4.323 -4.480 C 3.904 1.910 -1.235 C 3.234 -0.419 0.798 C 4.004 -1.546 0.075 C 5.034 -2.186 1.007 C 4.364 -2.710 2.279 C 3.578 -1.603 2.989 C 2.543 -0.992 2.043 K 2.212 4.146 -0.753 K 2.501 -1.134 -2.533 H 1.895 2.437 -3.720 H 6.051 -0.066 -3.207 H 5.131 3.759 -5.033 H 4.013 2.751 -0.519 H 4.768 1.253 -1.104 H 3.935 0.375 1.086 H 4.500 -1.136 -0.819 H 3.274 -2.302 -0.267 H 5.794 -1.442 1.266 H 5.530 -3.006 0.483 H 5.125 -3.110 2.953 H 3.683 -3.530 2.025 H 4.263 -0.822 3.336 H 3.072 -2.015 3.866 H 1.985 -0.200 2.550 H 1.827 -1.761 1.728[\XYZ]

[V2000] ChemNLP 3D 39 40 0 0 0 0 0 0 0 0999 V2000 1.1799 -0.5381 -0.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2159 0.0917 -0.2053 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5733 1.2152 -1.0541 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7084 1.5976 -1.9647 N 0 0 0 0 0 2 0 0 0 0 0 0 2.2782 2.4977 -2.7767 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7420 2.4094 -2.6769 C 0 0 0 0 0 2 0 0 0 0 0 0 4.2155 1.0864 -3.9653 P 0 0 0 0 0 0 0 0 0 0 0 0 2.9443 0.3768 -4.3268 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 1.6462 -5.0349 O 0 0 0 0 0 1 0 0 0 0 0 0 5.1028 -0.0061 -3.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4732 4.1466 -2.8687 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4144 5.1152 -2.4203 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7940 4.1532 -2.1765 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5776 4.3228 -4.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9044 1.9101 -1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 -0.4192 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0040 -1.5455 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0335 -2.1863 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3638 -2.7101 2.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5781 -1.6030 2.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 -0.9917 2.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2118 4.1465 -0.7530 K 0 0 0 0 0 2 0 0 0 0 0 0 2.5015 -1.1340 -2.5332 K 0 0 0 0 0 2 0 0 0 0 0 0 1.8948 2.4365 -3.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0507 -0.0656 -3.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1309 3.7594 -5.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0126 2.7509 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7683 1.2531 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 0.3754 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 -1.1361 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 -2.3015 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 -1.4417 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 -3.0057 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 -3.1097 2.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6826 -3.5303 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2632 -0.8225 3.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0722 -2.0150 3.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 -0.2002 2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8271 -1.7610 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 2 3 1 0 2 16 1 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 5 22 1 0 5 24 1 0 6 15 1 0 7 8 1 0 7 9 1 0 7 10 1 0 8 23 1 0 10 25 1 0 11 12 1 0 11 13 1 0 11 14 1 0 12 22 1 0 14 26 1 0 15 27 1 0 15 28 1 0 16 17 1 0 16 21 1 0 16 29 1 0 17 18 1 0 17 30 1 0 17 31 1 0 18 19 1 0 18 32 1 0 18 33 1 0 19 20 1 0 19 34 1 0 19 35 1 0 20 21 1 0 20 36 1 0 20 37 1 0 21 38 1 0 21 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 40 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.179914 -0.538133 -0.404176 0 M V30 2 C 2.215892 0.091714 -0.205284 0 VAL=3 M V30 3 C 2.573321 1.215209 -1.054088 0 VAL=3 M V30 4 N 1.708388 1.597626 -1.964691 0 VAL=2 M V30 5 N 2.278205 2.497692 -2.776677 0 VAL=4 M V30 6 C 3.741983 2.409393 -2.676920 0 VAL=2 M V30 7 P 4.215517 1.086367 -3.965317 0 M V30 8 O 2.944251 0.376837 -4.326833 0 M V30 9 O 5.087736 1.646159 -5.034908 0 VAL=1 M V30 10 O 5.102777 -0.006127 -3.035626 0 M V30 11 P 4.473181 4.146605 -2.868707 0 M V30 12 O 3.414401 5.115233 -2.420282 0 M V30 13 O 5.793957 4.153170 -2.176493 0 VAL=1 M V30 14 O 4.577607 4.322825 -4.479863 0 M V30 15 C 3.904437 1.910112 -1.234949 0 M V30 16 C 3.234220 -0.419162 0.798250 0 M V30 17 C 4.003957 -1.545527 0.075339 0 M V30 18 C 5.033521 -2.186290 1.006561 0 M V30 19 C 4.363774 -2.710080 2.279220 0 M V30 20 C 3.578065 -1.602981 2.988789 0 M V30 21 C 2.543181 -0.991654 2.042587 0 M V30 22 K 2.211773 4.146471 -0.753002 0 VAL=2 M V30 23 K 2.501471 -1.133960 -2.533221 0 VAL=2 M V30 24 H 1.894759 2.436503 -3.719944 0 M V30 25 H 6.050702 -0.065619 -3.207007 0 M V30 26 H 5.130890 3.759384 -5.033352 0 M V30 27 H 4.012557 2.750907 -0.518683 0 M V30 28 H 4.768324 1.253124 -1.104085 0 M V30 29 H 3.935002 0.375353 1.086272 0 M V30 30 H 4.500372 -1.136058 -0.818711 0 M V30 31 H 3.273970 -2.301541 -0.266964 0 M V30 32 H 5.793920 -1.441683 1.266478 0 M V30 33 H 5.529700 -3.005748 0.483143 0 M V30 34 H 5.125034 -3.109709 2.952505 0 M V30 35 H 3.682615 -3.530286 2.024635 0 M V30 36 H 4.263160 -0.822491 3.336106 0 M V30 37 H 3.072206 -2.014995 3.865840 0 M V30 38 H 1.984668 -0.200221 2.550144 0 M V30 39 H 1.827143 -1.760952 1.728328 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 2 3 M V30 4 1 2 16 M V30 5 1 3 4 M V30 6 1 3 15 M V30 7 1 4 5 M V30 8 1 5 6 M V30 9 1 5 22 M V30 10 1 5 24 M V30 11 1 6 15 M V30 12 1 7 8 M V30 13 1 7 9 M V30 14 1 7 10 M V30 15 1 8 23 M V30 16 1 10 25 M V30 17 1 11 12 M V30 18 1 11 13 M V30 19 1 11 14 M V30 20 1 12 22 M V30 21 1 14 26 M V30 22 1 15 27 M V30 23 1 15 28 M V30 24 1 16 17 M V30 25 1 16 21 M V30 26 1 16 29 M V30 27 1 17 18 M V30 28 1 17 30 M V30 29 1 17 31 M V30 30 1 18 19 M V30 31 1 18 32 M V30 32 1 18 33 M V30 33 1 19 20 M V30 34 1 19 34 M V30 35 1 19 35 M V30 36 1 20 21 M V30 37 1 20 36 M V30 38 1 20 37 M V30 39 1 21 38 M V30 40 1 21 39 M V30 END BOND M V30 END CTAB M END [\V3000]

dba9f56933f86ed4cef3019fe66749125988446c17054e8339dfbd8b5b755126

[H]OP(O)O[K]1OC1(C1NN([H])CC1([H])[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H].[H]OP1O[K]O1

[XYZ] 39 K2 P2 H16 C10 N2 O7 O 0.781 -0.933 -0.892 C 1.721 -0.237 -0.509 C 2.197 0.847 -1.326 N 1.451 1.260 -2.338 N 2.109 2.129 -3.051 C 3.526 2.172 -2.758 P 4.415 1.246 -4.135 O 3.766 -0.100 -4.269 O 4.554 2.135 -5.321 O 5.854 0.980 -3.369 P 4.173 3.909 -2.482 O 3.335 4.537 -1.407 O 5.648 3.776 -2.178 O 3.875 4.692 -3.866 C 3.595 1.417 -1.427 C 2.462 -0.708 0.744 C 3.235 0.326 1.573 C 3.922 -0.347 2.764 C 4.861 -1.457 2.279 C 4.088 -2.501 1.473 C 3.391 -1.847 0.273 K 5.118 3.642 0.186 K 2.606 -1.357 -2.682 H 1.695 2.446 -3.918 H 6.543 1.647 -3.383 H 4.333 4.559 -4.700 H 3.821 2.096 -0.592 H 4.351 0.620 -1.451 H 1.693 -1.160 1.390 H 2.549 1.107 1.928 H 4.021 0.798 0.973 H 3.171 -0.766 3.448 H 4.499 0.400 3.321 H 5.338 -1.945 3.136 H 5.651 -1.024 1.654 H 3.330 -2.979 2.099 H 4.766 -3.281 1.111 H 2.788 -2.587 -0.280 H 4.142 -1.436 -0.427[\XYZ]

[V2000] ChemNLP 3D 39 41 0 0 0 0 0 0 0 0999 V2000 0.7807 -0.9332 -0.8919 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 -0.2371 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 0.8468 -1.3258 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4508 1.2603 -2.3384 N 0 0 0 0 0 2 0 0 0 0 0 0 2.1086 2.1294 -3.0511 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 2.1715 -2.7576 C 0 0 0 0 0 2 0 0 0 0 0 0 4.4153 1.2463 -4.1348 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7660 -0.1005 -4.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5537 2.1353 -5.3213 O 0 0 0 0 0 1 0 0 0 0 0 0 5.8538 0.9798 -3.3693 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1727 3.9092 -2.4824 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3353 4.5375 -1.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6481 3.7765 -2.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 4.6919 -3.8662 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 1.4174 -1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4619 -0.7076 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 0.3255 1.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 -0.3470 2.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8609 -1.4569 2.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0876 -2.5008 1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 -1.8474 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1182 3.6419 0.1856 K 0 0 0 0 0 2 0 0 0 0 0 0 2.6056 -1.3574 -2.6822 K 0 0 0 0 0 3 0 0 0 0 0 0 1.6952 2.4455 -3.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5432 1.6474 -3.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3328 4.5591 -4.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8212 2.0960 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3506 0.6195 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 -1.1596 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 1.1066 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0210 0.7977 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1715 -0.7661 3.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4993 0.3997 3.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3377 -1.9455 3.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6508 -1.0239 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3304 -2.9788 2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7656 -3.2813 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 -2.5867 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -1.4365 -0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 2 3 1 0 2 16 1 0 2 23 1 0 3 4 1 0 3 15 1 0 4 5 1 0 5 6 1 0 5 24 1 0 6 15 1 0 7 8 1 0 7 9 1 0 7 10 1 0 8 23 1 0 10 25 1 0 11 12 1 0 11 13 1 0 11 14 1 0 12 22 1 0 13 22 1 0 14 26 1 0 15 27 1 0 15 28 1 0 16 17 1 0 16 21 1 0 16 29 1 0 17 18 1 0 17 30 1 0 17 31 1 0 18 19 1 0 18 32 1 0 18 33 1 0 19 20 1 0 19 34 1 0 19 35 1 0 20 21 1 0 20 36 1 0 20 37 1 0 21 38 1 0 21 39 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 39 41 0 0 0 M V30 BEGIN ATOM M V30 1 O 0.780724 -0.933163 -0.891880 0 M V30 2 C 1.720558 -0.237122 -0.508795 0 M V30 3 C 2.196780 0.846794 -1.325848 0 VAL=3 M V30 4 N 1.450754 1.260310 -2.338431 0 VAL=2 M V30 5 N 2.108595 2.129410 -3.051126 0 M V30 6 C 3.525982 2.171531 -2.757574 0 VAL=2 M V30 7 P 4.415294 1.246315 -4.134832 0 M V30 8 O 3.766047 -0.100489 -4.268921 0 M V30 9 O 4.553739 2.135284 -5.321334 0 VAL=1 M V30 10 O 5.853761 0.979794 -3.369295 0 M V30 11 P 4.172691 3.909247 -2.482416 0 M V30 12 O 3.335280 4.537470 -1.406886 0 M V30 13 O 5.648091 3.776494 -2.178438 0 M V30 14 O 3.875057 4.691865 -3.866167 0 M V30 15 C 3.595204 1.417370 -1.427105 0 M V30 16 C 2.461907 -0.707555 0.743864 0 M V30 17 C 3.234997 0.325544 1.572566 0 M V30 18 C 3.922333 -0.346992 2.763743 0 M V30 19 C 4.860934 -1.456904 2.279185 0 M V30 20 C 4.087606 -2.500809 1.472588 0 M V30 21 C 3.391361 -1.847386 0.273408 0 M V30 22 K 5.118222 3.641940 0.185601 0 VAL=2 M V30 23 K 2.605613 -1.357447 -2.682199 0 VAL=3 M V30 24 H 1.695152 2.445522 -3.918307 0 M V30 25 H 6.543182 1.647351 -3.383193 0 M V30 26 H 4.332785 4.559149 -4.699554 0 M V30 27 H 3.821250 2.096038 -0.592234 0 M V30 28 H 4.350559 0.619540 -1.450813 0 M V30 29 H 1.692939 -1.159574 1.390056 0 M V30 30 H 2.548665 1.106577 1.927643 0 M V30 31 H 4.020984 0.797742 0.972732 0 M V30 32 H 3.171499 -0.766056 3.448243 0 M V30 33 H 4.499285 0.399684 3.321009 0 M V30 34 H 5.337665 -1.945470 3.135835 0 M V30 35 H 5.650827 -1.023941 1.653889 0 M V30 36 H 3.330390 -2.978816 2.098690 0 M V30 37 H 4.765605 -3.281267 1.111382 0 M V30 38 H 2.788255 -2.586667 -0.279881 0 M V30 39 H 4.141736 -1.436458 -0.427183 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 2 3 M V30 4 1 2 16 M V30 5 1 2 23 M V30 6 1 3 4 M V30 7 1 3 15 M V30 8 1 4 5 M V30 9 1 5 6 M V30 10 1 5 24 M V30 11 1 6 15 M V30 12 1 7 8 M V30 13 1 7 9 M V30 14 1 7 10 M V30 15 1 8 23 M V30 16 1 10 25 M V30 17 1 11 12 M V30 18 1 11 13 M V30 19 1 11 14 M V30 20 1 12 22 M V30 21 1 13 22 M V30 22 1 14 26 M V30 23 1 15 27 M V30 24 1 15 28 M V30 25 1 16 17 M V30 26 1 16 21 M V30 27 1 16 29 M V30 28 1 17 18 M V30 29 1 17 30 M V30 30 1 17 31 M V30 31 1 18 19 M V30 32 1 18 32 M V30 33 1 18 33 M V30 34 1 19 20 M V30 35 1 19 34 M V30 36 1 19 35 M V30 37 1 20 21 M V30 38 1 20 36 M V30 39 1 20 37 M V30 40 1 21 38 M V30 41 1 21 39 M V30 END BOND M V30 END CTAB M END [\V3000]

5f3cfb5a328546bb7ca1459ec57d1804f904c80392f5fe04c0ec479c7f9f0d68

[H]N1C(O)O(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[K]2SC(S2)N2C([H])([H])C([H])([H])C([H])([H])C1([H])C2([H])[H]

[XYZ] 37 K1 H19 C11 S2 N2 O2 C 3.213 -1.413 -0.193 C 3.061 -1.889 -1.635 C 3.406 -3.373 -1.782 C 1.632 -1.598 -2.122 O 3.880 -1.101 -2.534 C 5.224 -0.910 -2.302 O 5.841 -1.463 -1.421 N 5.689 -0.048 -3.222 C 6.956 0.692 -3.133 C 7.192 1.204 -1.708 C 6.130 2.243 -1.342 C 6.158 3.389 -2.349 N 5.866 2.851 -3.683 C 4.529 2.666 -4.035 S 3.341 3.528 -3.208 S 4.195 1.661 -5.357 C 6.872 1.881 -4.111 K 2.600 0.838 -3.211 H 2.390 -1.807 0.404 H 3.189 -0.317 -0.155 H 4.150 -1.756 0.238 H 2.801 -3.956 -1.085 H 4.458 -3.538 -1.550 H 3.209 -3.716 -2.800 H 0.914 -2.298 -1.688 H 1.595 -1.662 -3.219 H 1.348 -0.576 -1.831 H 5.007 0.337 -3.904 H 7.780 0.033 -3.436 H 8.182 1.664 -1.661 H 7.179 0.372 -1.000 H 6.294 2.621 -0.329 H 5.127 1.775 -1.370 H 7.139 3.875 -2.367 H 5.393 4.136 -2.114 H 7.849 2.375 -4.151 H 6.606 1.534 -5.116[\XYZ]

[V2000] ChemNLP 3D 37 39 0 0 0 0 0 0 0 0999 V2000 3.2131 -1.4126 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 -1.8888 -1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4060 -3.3730 -1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6319 -1.5977 -2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8802 -1.1009 -2.5338 O 0 0 0 0 0 3 0 0 0 0 0 0 5.2236 -0.9104 -2.3025 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8406 -1.4625 -1.4210 O 0 0 0 0 0 1 0 0 0 0 0 0 5.6892 -0.0479 -3.2224 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9556 0.6923 -3.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1918 1.2036 -1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1301 2.2431 -1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1583 3.3888 -2.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8664 2.8509 -3.6834 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5285 2.6661 -4.0350 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3415 3.5276 -3.2078 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1945 1.6609 -5.3575 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8719 1.8805 -4.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5998 0.8376 -3.2112 K 0 0 0 0 0 3 0 0 0 0 0 0 2.3902 -1.8067 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 -0.3166 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 -1.7561 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 -3.9558 -1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4584 -3.5383 -1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2091 -3.7164 -2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 -2.2975 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 -1.6620 -3.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3484 -0.5755 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0069 0.3367 -3.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7797 0.0325 -3.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1816 1.6644 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1785 0.3717 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2937 2.6212 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1271 1.7747 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1387 3.8748 -2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3927 4.1364 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8486 2.3750 -4.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6058 1.5345 -5.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 22 1 0 3 23 1 0 3 24 1 0 4 25 1 0 4 26 1 0 4 27 1 0 5 6 1 0 5 18 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 28 1 0 9 10 1 0 9 17 1 0 9 29 1 0 10 11 1 0 10 30 1 0 10 31 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 34 1 0 12 35 1 0 13 14 1 0 13 17 1 0 14 15 1 0 14 16 1 0 15 18 1 0 16 18 1 0 17 36 1 0 17 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 39 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.213115 -1.412604 -0.193133 0 M V30 2 C 3.061062 -1.888827 -1.635328 0 M V30 3 C 3.405965 -3.373008 -1.782237 0 M V30 4 C 1.631863 -1.597732 -2.122432 0 M V30 5 O 3.880239 -1.100859 -2.533849 0 VAL=3 M V30 6 C 5.223626 -0.910438 -2.302485 0 VAL=3 M V30 7 O 5.840594 -1.462544 -1.420967 0 VAL=1 M V30 8 N 5.689193 -0.047939 -3.222374 0 M V30 9 C 6.955608 0.692342 -3.133455 0 M V30 10 C 7.191831 1.203594 -1.708414 0 M V30 11 C 6.130126 2.243060 -1.341934 0 M V30 12 C 6.158264 3.388804 -2.349331 0 M V30 13 N 5.866443 2.850903 -3.683431 0 M V30 14 C 4.528503 2.666068 -4.034995 0 VAL=3 M V30 15 S 3.341473 3.527593 -3.207778 0 M V30 16 S 4.194506 1.660890 -5.357457 0 M V30 17 C 6.871919 1.880510 -4.111312 0 M V30 18 K 2.599754 0.837552 -3.211218 0 VAL=3 M V30 19 H 2.390224 -1.806665 0.404122 0 M V30 20 H 3.188561 -0.316638 -0.154778 0 M V30 21 H 4.149779 -1.756138 0.237932 0 M V30 22 H 2.800543 -3.955755 -1.084672 0 M V30 23 H 4.458407 -3.538322 -1.549688 0 M V30 24 H 3.209060 -3.716382 -2.799741 0 M V30 25 H 0.913717 -2.297524 -1.688110 0 M V30 26 H 1.594722 -1.661987 -3.219355 0 M V30 27 H 1.348414 -0.575501 -1.831418 0 M V30 28 H 5.006895 0.336656 -3.903577 0 M V30 29 H 7.779749 0.032536 -3.436450 0 M V30 30 H 8.181635 1.664365 -1.661163 0 M V30 31 H 7.178547 0.371747 -0.999640 0 M V30 32 H 6.293746 2.621209 -0.329135 0 M V30 33 H 5.127112 1.774729 -1.369922 0 M V30 34 H 7.138665 3.874801 -2.366589 0 M V30 35 H 5.392707 4.136413 -2.113634 0 M V30 36 H 7.848575 2.375027 -4.151221 0 M V30 37 H 6.605756 1.534466 -5.115531 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 1 21 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 5 M V30 8 1 3 22 M V30 9 1 3 23 M V30 10 1 3 24 M V30 11 1 4 25 M V30 12 1 4 26 M V30 13 1 4 27 M V30 14 1 5 6 M V30 15 1 5 18 M V30 16 1 6 7 M V30 17 1 6 8 M V30 18 1 8 9 M V30 19 1 8 28 M V30 20 1 9 10 M V30 21 1 9 17 M V30 22 1 9 29 M V30 23 1 10 11 M V30 24 1 10 30 M V30 25 1 10 31 M V30 26 1 11 12 M V30 27 1 11 32 M V30 28 1 11 33 M V30 29 1 12 13 M V30 30 1 12 34 M V30 31 1 12 35 M V30 32 1 13 14 M V30 33 1 13 17 M V30 34 1 14 15 M V30 35 1 14 16 M V30 36 1 15 18 M V30 37 1 16 18 M V30 38 1 17 36 M V30 39 1 17 37 M V30 END BOND M V30 END CTAB M END [\V3000]

2464da4077429f5b18652462e2fb472af74128458a8c1c25f7215ef25164a0b3

[H]N(C(O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C1([H])C([H])([H])N(C2S[K]S2)C([H])([H])C([H])([H])C1([H])[H]

[XYZ] 37 K1 H19 C11 S2 N2 O2 C 3.344 -1.451 -0.095 C 3.329 -0.417 -1.224 C 2.204 -0.702 -2.231 C 3.192 0.994 -0.633 O 4.591 -0.401 -1.923 C 4.993 -1.497 -2.596 O 4.369 -2.539 -2.653 N 6.195 -1.376 -3.204 C 7.016 -0.201 -3.514 C 7.721 0.385 -2.276 C 6.982 1.553 -1.621 C 6.552 2.564 -2.680 N 5.650 1.905 -3.615 C 4.371 2.336 -3.850 S 3.442 1.513 -5.002 S 3.834 3.718 -3.024 C 6.269 0.833 -4.377 K 1.730 1.939 -2.834 H 2.430 -1.363 0.493 H 4.202 -1.282 0.555 H 3.406 -2.460 -0.496 H 1.246 -0.319 -1.849 H 2.110 -1.770 -2.420 H 2.437 -0.198 -3.183 H 2.146 1.185 -0.352 H 3.495 1.746 -1.375 H 3.825 1.108 0.249 H 6.457 -2.223 -3.687 H 7.807 -0.615 -4.153 H 8.705 0.739 -2.600 H 7.882 -0.416 -1.550 H 7.642 2.037 -0.895 H 6.100 1.194 -1.084 H 7.426 2.950 -3.221 H 6.015 3.407 -2.227 H 6.990 1.271 -5.082 H 5.480 0.338 -4.958[\XYZ]

[V2000] ChemNLP 3D 37 38 0 0 0 0 0 0 0 0999 V2000 3.3442 -1.4506 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3289 -0.4169 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2043 -0.7018 -2.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1918 0.9941 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 -0.4005 -1.9227 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9925 -1.4974 -2.5965 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3689 -2.5388 -2.6532 O 0 0 0 0 0 1 0 0 0 0 0 0 6.1951 -1.3758 -3.2041 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0159 -0.2014 -3.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7206 0.3851 -2.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9822 1.5534 -1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5525 2.5640 -2.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 1.9054 -3.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3715 2.3359 -3.8498 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4418 1.5127 -5.0024 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8335 3.7180 -3.0236 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2692 0.8330 -4.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 1.9391 -2.8340 K 0 0 0 0 0 2 0 0 0 0 0 0 2.4296 -1.3632 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2019 -1.2823 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 -2.4600 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 -0.3185 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 -1.7705 -2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 -0.1975 -3.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 1.1850 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 1.7462 -1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 1.1076 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4571 -2.2227 -3.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.6154 -4.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7053 0.7390 -2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8816 -0.4161 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6419 2.0371 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1001 1.1944 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4262 2.9499 -3.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0151 3.4066 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9896 1.2713 -5.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4797 0.3378 -4.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 22 1 0 3 23 1 0 3 24 1 0 4 25 1 0 4 26 1 0 4 27 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 28 1 0 9 10 1 0 9 17 1 0 9 29 1 0 10 11 1 0 10 30 1 0 10 31 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 34 1 0 12 35 1 0 13 14 1 0 13 17 1 0 14 15 1 0 14 16 1 0 15 18 1 0 16 18 1 0 17 36 1 0 17 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.344227 -1.450589 -0.094704 0 M V30 2 C 3.328902 -0.416935 -1.223688 0 M V30 3 C 2.204269 -0.701828 -2.231393 0 M V30 4 C 3.191770 0.994059 -0.632577 0 M V30 5 O 4.590845 -0.400523 -1.922661 0 M V30 6 C 4.992535 -1.497359 -2.596497 0 VAL=3 M V30 7 O 4.368925 -2.538799 -2.653195 0 VAL=1 M V30 8 N 6.195097 -1.375763 -3.204140 0 M V30 9 C 7.015923 -0.201366 -3.513533 0 M V30 10 C 7.720616 0.385070 -2.276247 0 M V30 11 C 6.982218 1.553380 -1.621141 0 M V30 12 C 6.552469 2.563982 -2.680211 0 M V30 13 N 5.649920 1.905410 -3.614972 0 M V30 14 C 4.371495 2.335853 -3.849790 0 VAL=3 M V30 15 S 3.441818 1.512668 -5.002442 0 M V30 16 S 3.833535 3.717972 -3.023567 0 M V30 17 C 6.269202 0.833034 -4.377355 0 M V30 18 K 1.730322 1.939098 -2.834015 0 VAL=2 M V30 19 H 2.429587 -1.363173 0.492545 0 M V30 20 H 4.201948 -1.282332 0.555478 0 M V30 21 H 3.405872 -2.459991 -0.495804 0 M V30 22 H 1.246164 -0.318544 -1.849335 0 M V30 23 H 2.109681 -1.770485 -2.419698 0 M V30 24 H 2.437379 -0.197545 -3.183114 0 M V30 25 H 2.146406 1.184986 -0.351693 0 M V30 26 H 3.495039 1.746238 -1.375287 0 M V30 27 H 3.824587 1.107575 0.248661 0 M V30 28 H 6.457127 -2.222658 -3.687428 0 M V30 29 H 7.806727 -0.615410 -4.153419 0 M V30 30 H 8.705348 0.738952 -2.599718 0 M V30 31 H 7.881558 -0.416124 -1.550073 0 M V30 32 H 7.641945 2.037091 -0.895104 0 M V30 33 H 6.100070 1.194387 -1.083702 0 M V30 34 H 7.426213 2.949903 -3.221466 0 M V30 35 H 6.015082 3.406595 -2.227473 0 M V30 36 H 6.989555 1.271334 -5.082496 0 M V30 37 H 5.479745 0.337828 -4.958277 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 1 21 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 5 M V30 8 1 3 22 M V30 9 1 3 23 M V30 10 1 3 24 M V30 11 1 4 25 M V30 12 1 4 26 M V30 13 1 4 27 M V30 14 1 5 6 M V30 15 1 6 7 M V30 16 1 6 8 M V30 17 1 8 9 M V30 18 1 8 28 M V30 19 1 9 10 M V30 20 1 9 17 M V30 21 1 9 29 M V30 22 1 10 11 M V30 23 1 10 30 M V30 24 1 10 31 M V30 25 1 11 12 M V30 26 1 11 32 M V30 27 1 11 33 M V30 28 1 12 13 M V30 29 1 12 34 M V30 30 1 12 35 M V30 31 1 13 14 M V30 32 1 13 17 M V30 33 1 14 15 M V30 34 1 14 16 M V30 35 1 15 18 M V30 36 1 16 18 M V30 37 1 17 36 M V30 38 1 17 37 M V30 END BOND M V30 END CTAB M END [\V3000]

97c2fed09c38b7bebf57e68312123892afafd0464b14be79fcdeb6ae2d9c71d3

[H]N(C(O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C1([H])C([H])([H])N(C(S)S)C([H])([H])C([H])([H])C1([H])[H].[K]

[XYZ] 37 K1 H19 C11 S2 N2 O2 C 2.203 0.365 -1.110 C 2.839 -0.881 -1.732 C 2.660 -2.099 -0.811 C 2.257 -1.078 -3.140 O 4.244 -0.745 -1.985 C 5.029 0.001 -1.160 O 4.784 0.204 0.012 N 6.129 0.459 -1.775 C 6.635 0.042 -3.085 C 8.048 0.612 -3.234 C 7.979 2.135 -3.380 C 7.076 2.514 -4.557 N 5.739 1.940 -4.436 C 4.781 2.624 -3.614 S 3.194 2.049 -3.719 S 5.277 3.957 -2.754 C 5.769 0.498 -4.280 K 1.139 -3.441 -2.593 H 1.114 0.258 -1.134 H 2.488 1.244 -1.712 H 2.523 0.510 -0.081 H 1.590 -2.286 -0.626 H 3.157 -1.903 0.141 H 3.117 -2.992 -1.274 H 1.158 -1.178 -3.109 H 2.704 -1.967 -3.622 H 2.530 -0.179 -3.724 H 6.690 1.090 -1.222 H 6.668 -1.057 -3.096 H 8.507 0.177 -4.128 H 8.663 0.328 -2.375 H 8.981 2.544 -3.534 H 7.557 2.594 -2.476 H 7.517 2.165 -5.500 H 6.965 3.604 -4.592 H 6.195 0.038 -5.181 H 4.735 0.157 -4.170[\XYZ]

[V2000] ChemNLP 3D 37 36 0 0 0 0 0 0 0 0999 V2000 2.2027 0.3647 -1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8394 -0.8808 -1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 -2.0989 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2575 -1.0782 -3.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 -0.7452 -1.9847 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 0.0015 -1.1595 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7844 0.2040 0.0125 O 0 0 0 0 0 1 0 0 0 0 0 0 6.1295 0.4590 -1.7749 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6354 0.0425 -3.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0477 0.6123 -3.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9787 2.1354 -3.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0758 2.5141 -4.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7395 1.9397 -4.4363 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 2.6241 -3.6144 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1941 2.0489 -3.7190 S 0 0 0 0 0 1 0 0 0 0 0 0 5.2772 3.9572 -2.7538 S 0 0 0 0 0 1 0 0 0 0 0 0 5.7694 0.4981 -4.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 -3.4411 -2.5926 K 0 0 0 0 0 15 0 0 0 0 0 0 1.1137 0.2581 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 1.2441 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5228 0.5095 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 -2.2861 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1573 -1.9028 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 -2.9919 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 -1.1778 -3.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 -1.9670 -3.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 -0.1793 -3.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6902 1.0904 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6683 -1.0574 -3.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5069 0.1773 -4.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6628 0.3278 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9812 2.5440 -3.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5573 2.5938 -2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5168 2.1652 -5.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9647 3.6035 -4.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1951 0.0378 -5.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7353 0.1568 -4.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 22 1 0 3 23 1 0 3 24 1 0 4 25 1 0 4 26 1 0 4 27 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 28 1 0 9 10 1 0 9 17 1 0 9 29 1 0 10 11 1 0 10 30 1 0 10 31 1 0 11 12 1 0 11 32 1 0 11 33 1 0 12 13 1 0 12 34 1 0 12 35 1 0 13 14 1 0 13 17 1 0 14 15 1 0 14 16 1 0 17 36 1 0 17 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 36 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.202658 0.364738 -1.110335 0 M V30 2 C 2.839428 -0.880845 -1.732291 0 M V30 3 C 2.659909 -2.098857 -0.810715 0 M V30 4 C 2.257473 -1.078218 -3.139898 0 M V30 5 O 4.243890 -0.745203 -1.984696 0 M V30 6 C 5.029222 0.001463 -1.159537 0 VAL=3 M V30 7 O 4.784415 0.204043 0.012466 0 VAL=1 M V30 8 N 6.129463 0.458999 -1.774910 0 M V30 9 C 6.635391 0.042458 -3.085110 0 M V30 10 C 8.047652 0.612316 -3.234297 0 M V30 11 C 7.978672 2.135413 -3.379556 0 M V30 12 C 7.075820 2.514123 -4.557026 0 M V30 13 N 5.739500 1.939730 -4.436349 0 M V30 14 C 4.781036 2.624117 -3.614350 0 VAL=3 M V30 15 S 3.194090 2.048946 -3.719002 0 VAL=1 M V30 16 S 5.277192 3.957163 -2.753781 0 VAL=1 M V30 17 C 5.769374 0.498107 -4.280139 0 M V30 18 K 1.138899 -3.441130 -2.592602 0 VAL=-1 M V30 19 H 1.113668 0.258136 -1.133615 0 M V30 20 H 2.488024 1.244114 -1.712455 0 M V30 21 H 2.522803 0.509517 -0.080716 0 M V30 22 H 1.589773 -2.286131 -0.626253 0 M V30 23 H 3.157322 -1.902790 0.140807 0 M V30 24 H 3.117063 -2.991940 -1.273500 0 M V30 25 H 1.158260 -1.177824 -3.108900 0 M V30 26 H 2.703943 -1.967033 -3.621868 0 M V30 27 H 2.530344 -0.179336 -3.723549 0 M V30 28 H 6.690245 1.090436 -1.221658 0 M V30 29 H 6.668277 -1.057396 -3.096241 0 M V30 30 H 8.506941 0.177342 -4.128367 0 M V30 31 H 8.662778 0.327826 -2.375022 0 M V30 32 H 8.981153 2.544007 -3.534111 0 M V30 33 H 7.557323 2.593828 -2.476379 0 M V30 34 H 7.516775 2.165228 -5.500041 0 M V30 35 H 6.964729 3.603536 -4.591946 0 M V30 36 H 6.195051 0.037779 -5.180695 0 M V30 37 H 4.735265 0.156777 -4.169713 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 19 M V30 3 1 1 20 M V30 4 1 1 21 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 5 M V30 8 1 3 22 M V30 9 1 3 23 M V30 10 1 3 24 M V30 11 1 4 25 M V30 12 1 4 26 M V30 13 1 4 27 M V30 14 1 5 6 M V30 15 1 6 7 M V30 16 1 6 8 M V30 17 1 8 9 M V30 18 1 8 28 M V30 19 1 9 10 M V30 20 1 9 17 M V30 21 1 9 29 M V30 22 1 10 11 M V30 23 1 10 30 M V30 24 1 10 31 M V30 25 1 11 12 M V30 26 1 11 32 M V30 27 1 11 33 M V30 28 1 12 13 M V30 29 1 12 34 M V30 30 1 12 35 M V30 31 1 13 14 M V30 32 1 13 17 M V30 33 1 14 15 M V30 34 1 14 16 M V30 35 1 17 36 M V30 36 1 17 37 M V30 END BOND M V30 END CTAB M END [\V3000]

cc66122296b8d244430ec67cc7bd05a01870ced1682c6e01f59913b85a6781dc

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

[XYZ] 37 K1 H11 C14 S2 N2 O7 C 3.358 0.948 1.304 S 2.644 0.121 -0.128 O 2.313 -1.256 0.140 O 1.593 0.991 -0.613 C 3.949 0.109 -1.344 C 4.129 1.163 -2.145 C 3.337 2.477 -2.023 O 2.567 2.658 -2.973 O 3.510 3.143 -1.001 N 4.776 0.945 -3.367 C 5.873 1.306 -4.159 O 6.668 2.186 -4.052 C 5.612 0.173 -5.104 C 6.180 -0.321 -6.197 C 5.741 -1.478 -6.961 C 4.598 -2.219 -6.686 C 4.282 -3.292 -7.495 C 5.100 -3.607 -8.571 C 6.207 -2.816 -8.782 N 6.514 -1.782 -8.012 C 4.457 -0.203 -4.230 S 4.455 -1.787 -3.321 O 5.586 -2.600 -3.673 O 3.117 -2.339 -3.481 C 4.625 -1.198 -1.588 K 1.349 -1.069 -3.635 H 2.606 0.971 2.085 H 3.600 1.955 0.975 H 4.242 0.416 1.634 H 7.068 0.165 -6.599 H 3.961 -1.984 -5.834 H 3.393 -3.882 -7.287 H 4.874 -4.445 -9.216 H 6.888 -2.999 -9.607 H 3.445 -0.122 -4.664 H 5.699 -1.123 -1.418 H 4.186 -1.972 -0.949[\XYZ]

[V2000] ChemNLP 3D 37 39 0 0 0 0 0 0 0 0999 V2000 3.3583 0.9476 1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 0.1205 -0.1278 S 0 0 0 0 0 4 0 0 0 0 0 0 2.3130 -1.2564 0.1402 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5935 0.9914 -0.6127 O 0 0 0 0 0 1 0 0 0 0 0 0 3.9491 0.1085 -1.3442 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1292 1.1633 -2.1450 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3365 2.4774 -2.0229 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5671 2.6582 -2.9729 O 0 0 0 0 0 1 0 0 0 0 0 0 3.5102 3.1430 -1.0008 O 0 0 0 0 0 1 0 0 0 0 0 0 4.7763 0.9446 -3.3673 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8734 1.3060 -4.1590 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6681 2.1857 -4.0523 O 0 0 0 0 0 1 0 0 0 0 0 0 5.6123 0.1732 -5.1043 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1798 -0.3210 -6.1973 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7406 -1.4778 -6.9606 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5982 -2.2186 -6.6856 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2816 -3.2919 -7.4949 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0996 -3.6067 -8.5710 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2067 -2.8157 -8.7823 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5138 -1.7818 -8.0122 N 0 0 0 0 0 2 0 0 0 0 0 0 4.4565 -0.2033 -4.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4546 -1.7870 -3.3215 S 0 0 0 0 0 4 0 0 0 0 0 0 5.5863 -2.6002 -3.6734 O 0 0 0 0 0 1 0 0 0 0 0 0 3.1171 -2.3386 -3.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6251 -1.1981 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3488 -1.0688 -3.6349 K 0 0 0 0 0 1 0 0 0 0 0 0 2.6060 0.9708 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5996 1.9551 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2424 0.4158 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0677 0.1650 -6.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 -1.9843 -5.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 -3.8822 -7.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8744 -4.4455 -9.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8879 -2.9988 -9.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 -0.1217 -4.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6988 -1.1232 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1859 -1.9716 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 10 1 0 7 8 1 0 7 9 1 0 10 11 1 0 10 21 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 30 1 0 15 16 1 0 15 20 1 0 16 17 1 0 16 31 1 0 17 18 1 0 17 32 1 0 18 19 1 0 18 33 1 0 19 20 1 0 19 34 1 0 21 22 1 0 21 35 1 0 22 23 1 0 22 24 1 0 22 25 1 0 24 26 1 0 25 36 1 0 25 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 39 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.358340 0.947556 1.304202 0 M V30 2 S 2.644158 0.120516 -0.127826 0 VAL=4 M V30 3 O 2.312999 -1.256357 0.140216 0 VAL=1 M V30 4 O 1.593457 0.991427 -0.612738 0 VAL=1 M V30 5 C 3.949146 0.108500 -1.344179 0 VAL=3 M V30 6 C 4.129181 1.163329 -2.144962 0 VAL=3 M V30 7 C 3.336507 2.477448 -2.022898 0 VAL=3 M V30 8 O 2.567119 2.658237 -2.972873 0 VAL=1 M V30 9 O 3.510223 3.143013 -1.000774 0 VAL=1 M V30 10 N 4.776285 0.944586 -3.367290 0 M V30 11 C 5.873363 1.306015 -4.159020 0 VAL=3 M V30 12 O 6.668107 2.185715 -4.052349 0 VAL=1 M V30 13 C 5.612309 0.173159 -5.104257 0 VAL=3 M V30 14 C 6.179836 -0.321033 -6.197285 0 VAL=3 M V30 15 C 5.740577 -1.477796 -6.960627 0 VAL=3 M V30 16 C 4.598187 -2.218584 -6.685582 0 VAL=3 M V30 17 C 4.281645 -3.291853 -7.494874 0 VAL=3 M V30 18 C 5.099555 -3.606732 -8.570989 0 VAL=3 M V30 19 C 6.206715 -2.815707 -8.782335 0 VAL=3 M V30 20 N 6.513754 -1.781756 -8.012183 0 VAL=2 M V30 21 C 4.456519 -0.203322 -4.230485 0 M V30 22 S 4.454550 -1.787036 -3.321455 0 VAL=4 M V30 23 O 5.586263 -2.600181 -3.673395 0 VAL=1 M V30 24 O 3.117071 -2.338618 -3.481150 0 M V30 25 C 4.625128 -1.198129 -1.588177 0 M V30 26 K 1.348788 -1.068750 -3.634916 0 VAL=1 M V30 27 H 2.605985 0.970817 2.085103 0 M V30 28 H 3.599568 1.955125 0.974598 0 M V30 29 H 4.242417 0.415801 1.634072 0 M V30 30 H 7.067734 0.165008 -6.598791 0 M V30 31 H 3.961251 -1.984329 -5.833773 0 M V30 32 H 3.392913 -3.882160 -7.286897 0 M V30 33 H 4.874394 -4.445476 -9.215522 0 M V30 34 H 6.887865 -2.998808 -9.606847 0 M V30 35 H 3.444567 -0.121675 -4.663780 0 M V30 36 H 5.698810 -1.123241 -1.418204 0 M V30 37 H 4.185911 -1.971608 -0.948756 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 27 M V30 3 1 1 28 M V30 4 1 1 29 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 5 M V30 8 1 5 6 M V30 9 1 5 25 M V30 10 1 6 7 M V30 11 1 6 10 M V30 12 1 7 8 M V30 13 1 7 9 M V30 14 1 10 11 M V30 15 1 10 21 M V30 16 1 11 12 M V30 17 1 11 13 M V30 18 1 13 14 M V30 19 1 13 21 M V30 20 1 14 15 M V30 21 1 14 30 M V30 22 1 15 16 M V30 23 1 15 20 M V30 24 1 16 17 M V30 25 1 16 31 M V30 26 1 17 18 M V30 27 1 17 32 M V30 28 1 18 19 M V30 29 1 18 33 M V30 30 1 19 20 M V30 31 1 19 34 M V30 32 1 21 22 M V30 33 1 21 35 M V30 34 1 22 23 M V30 35 1 22 24 M V30 36 1 22 25 M V30 37 1 24 26 M V30 38 1 25 36 M V30 39 1 25 37 M V30 END BOND M V30 END CTAB M END [\V3000]

9261a6eb733e3765384ff7c335f69c9394aff821ec83af6632077cf35c1cd614

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

[XYZ] 37 Li1 H11 C14 S2 N2 O7 C 1.003 0.161 -0.227 S 2.759 -0.173 -0.022 O 2.968 -1.473 0.544 O 3.309 0.089 -1.355 C 3.396 1.046 1.106 C 3.179 2.354 0.937 C 2.293 2.850 -0.185 O 1.105 3.061 0.048 O 2.815 2.792 -1.345 N 3.713 3.318 1.770 C 3.153 4.523 2.268 O 2.419 5.301 1.758 C 3.881 4.381 3.557 C 3.916 5.124 4.657 C 4.647 4.898 5.891 C 5.389 3.758 6.173 C 6.041 3.672 7.389 C 5.953 4.717 8.297 C 5.197 5.811 7.938 N 4.567 5.902 6.776 C 4.455 3.090 3.030 S 4.015 1.487 3.749 O 2.633 1.507 4.172 O 5.045 1.099 4.688 C 4.173 0.465 2.258 Li 2.620 1.377 -1.999 H 0.500 -0.788 -0.377 H 0.941 0.778 -1.125 H 0.590 0.686 0.627 H 3.336 6.048 4.662 H 5.440 2.933 5.474 H 6.621 2.787 7.630 H 6.455 4.668 9.254 H 5.081 6.665 8.597 H 5.531 3.087 2.871 H 3.783 -0.530 2.485 H 5.238 0.388 2.027[\XYZ]

[V2000] ChemNLP 3D 37 40 0 0 0 0 0 0 0 0999 V2000 1.0026 0.1609 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7594 -0.1725 -0.0218 S 0 0 0 0 0 4 0 0 0 0 0 0 2.9681 -1.4727 0.5443 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3091 0.0890 -1.3548 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 1.0462 1.1061 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1785 2.3543 0.9372 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2926 2.8505 -0.1849 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1048 3.0613 0.0477 O 0 0 0 0 0 1 0 0 0 0 0 0 2.8153 2.7924 -1.3452 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7135 3.3179 1.7697 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 4.5228 2.2683 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4188 5.3007 1.7578 O 0 0 0 0 0 1 0 0 0 0 0 0 3.8812 4.3808 3.5573 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9155 5.1242 4.6573 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6471 4.8977 5.8915 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3888 3.7582 6.1726 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0413 3.6720 7.3886 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9532 4.7169 8.2970 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1971 5.8110 7.9376 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5673 5.9019 6.7758 N 0 0 0 0 0 2 0 0 0 0 0 0 4.4549 3.0904 3.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0148 1.4874 3.7486 S 0 0 0 0 0 4 0 0 0 0 0 0 2.6332 1.5073 4.1721 O 0 0 0 0 0 1 0 0 0 0 0 0 5.0452 1.0991 4.6877 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1734 0.4646 2.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 1.3771 -1.9986 Li 0 0 0 0 0 2 0 0 0 0 0 0 0.4996 -0.7880 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 0.7784 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5902 0.6862 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 6.0477 4.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4402 2.9327 5.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6215 2.7869 7.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4554 4.6681 9.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0805 6.6649 8.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5309 3.0868 2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7828 -0.5297 2.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2380 0.3884 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 4 1 0 2 5 1 0 4 26 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 10 1 0 7 8 1 0 7 9 1 0 9 26 1 0 10 11 1 0 10 21 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 30 1 0 15 16 1 0 15 20 1 0 16 17 1 0 16 31 1 0 17 18 1 0 17 32 1 0 18 19 1 0 18 33 1 0 19 20 1 0 19 34 1 0 21 22 1 0 21 35 1 0 22 23 1 0 22 24 1 0 22 25 1 0 25 36 1 0 25 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 40 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.002641 0.160858 -0.226761 0 M V30 2 S 2.759353 -0.172547 -0.021823 0 VAL=4 M V30 3 O 2.968081 -1.472653 0.544271 0 VAL=1 M V30 4 O 3.309089 0.089029 -1.354807 0 M V30 5 C 3.395839 1.046177 1.106082 0 VAL=3 M V30 6 C 3.178503 2.354321 0.937159 0 VAL=3 M V30 7 C 2.292627 2.850475 -0.184909 0 VAL=3 M V30 8 O 1.104808 3.061306 0.047688 0 VAL=1 M V30 9 O 2.815345 2.792398 -1.345202 0 M V30 10 N 3.713473 3.317925 1.769708 0 M V30 11 C 3.153271 4.522759 2.268264 0 VAL=3 M V30 12 O 2.418784 5.300681 1.757824 0 VAL=1 M V30 13 C 3.881173 4.380849 3.557269 0 VAL=3 M V30 14 C 3.915524 5.124236 4.657317 0 VAL=3 M V30 15 C 4.647138 4.897690 5.891455 0 VAL=3 M V30 16 C 5.388762 3.758194 6.172591 0 VAL=3 M V30 17 C 6.041291 3.671965 7.388571 0 VAL=3 M V30 18 C 5.953151 4.716853 8.297017 0 VAL=3 M V30 19 C 5.197136 5.810973 7.937591 0 VAL=3 M V30 20 N 4.567275 5.901937 6.775814 0 VAL=2 M V30 21 C 4.454919 3.090411 3.029861 0 M V30 22 S 4.014784 1.487405 3.748562 0 VAL=4 M V30 23 O 2.633158 1.507274 4.172056 0 VAL=1 M V30 24 O 5.045202 1.099142 4.687743 0 VAL=1 M V30 25 C 4.173442 0.464597 2.257760 0 M V30 26 Li 2.620131 1.377057 -1.998628 0 VAL=2 M V30 27 H 0.499576 -0.787995 -0.376738 0 M V30 28 H 0.940544 0.778391 -1.125155 0 M V30 29 H 0.590168 0.686214 0.626556 0 M V30 30 H 3.336126 6.047717 4.661536 0 M V30 31 H 5.440158 2.932736 5.474207 0 M V30 32 H 6.621500 2.786852 7.630298 0 M V30 33 H 6.455444 4.668105 9.253687 0 M V30 34 H 5.080530 6.664866 8.597015 0 M V30 35 H 5.530944 3.086835 2.870998 0 M V30 36 H 3.782755 -0.529738 2.485295 0 M V30 37 H 5.237952 0.388408 2.027026 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 27 M V30 3 1 1 28 M V30 4 1 1 29 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 5 M V30 8 1 4 26 M V30 9 1 5 6 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 10 M V30 13 1 7 8 M V30 14 1 7 9 M V30 15 1 9 26 M V30 16 1 10 11 M V30 17 1 10 21 M V30 18 1 11 12 M V30 19 1 11 13 M V30 20 1 13 14 M V30 21 1 13 21 M V30 22 1 14 15 M V30 23 1 14 30 M V30 24 1 15 16 M V30 25 1 15 20 M V30 26 1 16 17 M V30 27 1 16 31 M V30 28 1 17 18 M V30 29 1 17 32 M V30 30 1 18 19 M V30 31 1 18 33 M V30 32 1 19 20 M V30 33 1 19 34 M V30 34 1 21 22 M V30 35 1 21 35 M V30 36 1 22 23 M V30 37 1 22 24 M V30 38 1 22 25 M V30 39 1 25 36 M V30 40 1 25 37 M V30 END BOND M V30 END CTAB M END [\V3000]

23efdb092a15f045eda0e3f8dca7165379a080748157e9e82917375b47f823ed

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

[XYZ] 37 Li1 H11 C14 S2 N2 O7 C 2.488 -0.356 -1.491 S 2.168 -0.028 0.245 O 0.970 0.793 0.366 O 2.126 -1.284 0.949 C 3.491 0.927 0.988 C 3.716 2.205 0.688 C 3.322 2.934 -0.594 O 4.011 3.914 -0.897 O 2.379 2.446 -1.227 N 4.325 3.126 1.568 C 3.455 4.202 2.008 O 2.475 4.588 1.479 C 4.066 4.207 3.351 C 4.031 5.036 4.388 C 4.670 4.866 5.682 C 5.207 3.669 6.138 C 5.793 3.637 7.389 C 5.839 4.789 8.161 C 5.274 5.931 7.636 N 4.708 5.971 6.439 C 4.687 2.887 2.992 S 3.764 1.464 3.630 O 2.362 1.832 3.656 O 4.402 0.971 4.825 C 4.005 0.310 2.257 Li 0.913 2.103 1.244 H 1.722 -1.055 -1.810 H 3.471 -0.799 -1.593 H 2.410 0.576 -2.038 H 3.501 5.981 4.277 H 5.141 2.763 5.548 H 6.215 2.711 7.767 H 6.294 4.785 9.142 H 5.265 6.867 8.186 H 5.752 2.745 3.145 H 3.450 -0.605 2.481 H 5.071 0.091 2.190[\XYZ]

[V2000] ChemNLP 3D 37 39 0 0 0 0 0 0 0 0999 V2000 2.4883 -0.3564 -1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1677 -0.0284 0.2455 S 0 0 0 0 0 4 0 0 0 0 0 0 0.9699 0.7930 0.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1256 -1.2838 0.9493 O 0 0 0 0 0 1 0 0 0 0 0 0 3.4907 0.9271 0.9880 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7163 2.2053 0.6877 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3218 2.9338 -0.5943 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0113 3.9144 -0.8969 O 0 0 0 0 0 1 0 0 0 0 0 0 2.3793 2.4462 -1.2269 O 0 0 0 0 0 1 0 0 0 0 0 0 4.3251 3.1255 1.5681 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4549 4.2018 2.0083 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4755 4.5877 1.4785 O 0 0 0 0 0 1 0 0 0 0 0 0 4.0661 4.2074 3.3514 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0305 5.0359 4.3881 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6700 4.8660 5.6819 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2066 3.6690 6.1377 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7929 3.6372 7.3893 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8389 4.7894 8.1611 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2737 5.9308 7.6365 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7080 5.9708 6.4391 N 0 0 0 0 0 2 0 0 0 0 0 0 4.6866 2.8870 2.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 1.4641 3.6299 S 0 0 0 0 0 4 0 0 0 0 0 0 2.3624 1.8316 3.6563 O 0 0 0 0 0 1 0 0 0 0 0 0 4.4018 0.9712 4.8253 O 0 0 0 0 0 1 0 0 0 0 0 0 4.0046 0.3098 2.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9128 2.1028 1.2443 Li 0 0 0 0 0 1 0 0 0 0 0 0 1.7216 -1.0545 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -0.7990 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 0.5758 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5007 5.9813 4.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 2.7631 5.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2146 2.7109 7.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 4.7851 9.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2648 6.8667 8.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7519 2.7448 3.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 -0.6047 2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0708 0.0914 2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 26 1 0 5 6 1 0 5 25 1 0 6 7 1 0 6 10 1 0 7 8 1 0 7 9 1 0 10 11 1 0 10 21 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 21 1 0 14 15 1 0 14 30 1 0 15 16 1 0 15 20 1 0 16 17 1 0 16 31 1 0 17 18 1 0 17 32 1 0 18 19 1 0 18 33 1 0 19 20 1 0 19 34 1 0 21 22 1 0 21 35 1 0 22 23 1 0 22 24 1 0 22 25 1 0 25 36 1 0 25 37 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 37 39 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.488269 -0.356379 -1.491430 0 M V30 2 S 2.167659 -0.028355 0.245463 0 VAL=4 M V30 3 O 0.969876 0.793034 0.366440 0 M V30 4 O 2.125606 -1.283817 0.949325 0 VAL=1 M V30 5 C 3.490714 0.927140 0.987973 0 VAL=3 M V30 6 C 3.716320 2.205298 0.687688 0 VAL=3 M V30 7 C 3.321845 2.933849 -0.594269 0 VAL=3 M V30 8 O 4.011302 3.914418 -0.896859 0 VAL=1 M V30 9 O 2.379324 2.446199 -1.226878 0 VAL=1 M V30 10 N 4.325119 3.125542 1.568127 0 M V30 11 C 3.454856 4.201811 2.008292 0 VAL=3 M V30 12 O 2.475479 4.587722 1.478528 0 VAL=1 M V30 13 C 4.066089 4.207371 3.351445 0 VAL=3 M V30 14 C 4.030515 5.035881 4.388137 0 VAL=3 M V30 15 C 4.669971 4.865990 5.681865 0 VAL=3 M V30 16 C 5.206589 3.668966 6.137653 0 VAL=3 M V30 17 C 5.792899 3.637156 7.389298 0 VAL=3 M V30 18 C 5.838902 4.789375 8.161089 0 VAL=3 M V30 19 C 5.273742 5.930754 7.636496 0 VAL=3 M V30 20 N 4.707964 5.970772 6.439099 0 VAL=2 M V30 21 C 4.686642 2.887043 2.991759 0 M V30 22 S 3.763662 1.464123 3.629889 0 VAL=4 M V30 23 O 2.362382 1.831602 3.656276 0 VAL=1 M V30 24 O 4.401848 0.971213 4.825342 0 VAL=1 M V30 25 C 4.004567 0.309791 2.257468 0 M V30 26 Li 0.912760 2.102808 1.244258 0 VAL=1 M V30 27 H 1.721558 -1.054533 -1.810100 0 M V30 28 H 3.471048 -0.799031 -1.593216 0 M V30 29 H 2.409953 0.575844 -2.037858 0 M V30 30 H 3.500731 5.981275 4.277357 0 M V30 31 H 5.140661 2.763072 5.548366 0 M V30 32 H 6.214552 2.710934 7.767061 0 M V30 33 H 6.293629 4.785122 9.142480 0 M V30 34 H 5.264835 6.866710 8.185523 0 M V30 35 H 5.751931 2.744829 3.144810 0 M V30 36 H 3.449916 -0.604749 2.480902 0 M V30 37 H 5.070839 0.091436 2.189924 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 27 M V30 3 1 1 28 M V30 4 1 1 29 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 5 M V30 8 1 3 26 M V30 9 1 5 6 M V30 10 1 5 25 M V30 11 1 6 7 M V30 12 1 6 10 M V30 13 1 7 8 M V30 14 1 7 9 M V30 15 1 10 11 M V30 16 1 10 21 M V30 17 1 11 12 M V30 18 1 11 13 M V30 19 1 13 14 M V30 20 1 13 21 M V30 21 1 14 15 M V30 22 1 14 30 M V30 23 1 15 16 M V30 24 1 15 20 M V30 25 1 16 17 M V30 26 1 16 31 M V30 27 1 17 18 M V30 28 1 17 32 M V30 29 1 18 19 M V30 30 1 18 33 M V30 31 1 19 20 M V30 32 1 19 34 M V30 33 1 21 22 M V30 34 1 21 35 M V30 35 1 22 23 M V30 36 1 22 24 M V30 37 1 22 25 M V30 38 1 25 36 M V30 39 1 25 37 M V30 END BOND M V30 END CTAB M END [\V3000]

521c2cdf82e5900efdb413e9e94fa1ec6546ab74f120b5245b04b59c72dcec9d

[H]C1NC2C(NC([H])N2C2([H])C([H])C(I)C([H])(OC([H])[H])C2([H])[H])C(N([H])C2([H])C([H])([H])C2([H])[H])N1.[Li]OP(O)O[Li]

[XYZ] 42 Li2 P1 H15 C14 I1 N5 O4 O 7.339 -4.797 -3.333 P 7.121 -3.343 -3.060 O 8.329 -2.572 -2.490 O 6.411 -2.530 -4.172 C 5.819 -3.178 -1.642 O 6.244 -2.110 -0.779 C 5.291 -1.424 -0.002 C 5.374 -1.780 1.495 C 6.214 -0.643 2.128 N 7.603 -1.089 2.200 C 8.527 -1.114 1.189 N 9.520 -1.926 1.433 C 9.247 -2.494 2.669 C 9.910 -3.400 3.520 N 11.110 -3.959 3.264 C 11.725 -4.828 4.231 C 13.129 -4.567 4.686 C 12.829 -5.732 3.790 N 9.298 -3.732 4.664 C 8.123 -3.199 4.986 N 7.429 -2.318 4.280 C 8.033 -1.991 3.136 C 6.139 0.484 1.130 C 5.687 0.040 -0.037 I 5.847 0.947 -1.930 Li 8.216 -1.867 -0.956 Li 5.524 -1.453 -3.211 H 5.653 -4.085 -1.045 H 4.847 -2.884 -2.110 H 4.272 -1.578 -0.409 H 5.861 -2.751 1.621 H 4.385 -1.831 1.953 H 5.893 -0.385 3.144 H 8.478 -0.462 0.320 H 11.644 -3.653 2.460 H 11.005 -5.189 4.959 H 13.357 -4.763 5.730 H 13.667 -3.726 4.269 H 12.860 -6.733 4.210 H 13.157 -5.675 2.762 H 7.696 -3.508 5.937 H 6.522 1.467 1.356[\XYZ]

[V2000] ChemNLP 3D 42 44 0 0 0 0 0 0 0 0999 V2000 7.3395 -4.7970 -3.3325 O 0 0 0 0 0 1 0 0 0 0 0 0 7.1206 -3.3425 -3.0600 P 0 0 0 0 0 0 0 0 0 0 0 0 8.3289 -2.5721 -2.4897 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 -2.5305 -4.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 -3.1782 -1.6421 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2441 -2.1095 -0.7788 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2912 -1.4242 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 -1.7801 1.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2142 -0.6430 2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6033 -1.0889 2.1998 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5271 -1.1144 1.1887 C 0 0 0 0 0 3 0 0 0 0 0 0 9.5204 -1.9256 1.4332 N 0 0 0 0 0 2 0 0 0 0 0 0 9.2474 -2.4940 2.6689 C 0 0 0 0 0 3 0 0 0 0 0 0 9.9099 -3.3997 3.5196 C 0 0 0 0 0 3 0 0 0 0 0 0 11.1102 -3.9588 3.2643 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7247 -4.8277 4.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1287 -4.5667 4.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8292 -5.7321 3.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2977 -3.7322 4.6635 N 0 0 0 0 0 2 0 0 0 0 0 0 8.1233 -3.1989 4.9864 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4293 -2.3179 4.2796 N 0 0 0 0 0 2 0 0 0 0 0 0 8.0332 -1.9909 3.1361 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1386 0.4845 1.1299 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6872 0.0402 -0.0367 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8474 0.9471 -1.9300 I 0 0 0 0 0 0 0 0 0 0 0 0 8.2161 -1.8671 -0.9565 Li 0 0 0 0 0 1 0 0 0 0 0 0 5.5236 -1.4534 -3.2109 Li 0 0 0 0 0 1 0 0 0 0 0 0 5.6529 -4.0845 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 -2.8841 -2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 -1.5781 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8608 -2.7511 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3846 -1.8310 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8931 -0.3848 3.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4778 -0.4624 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6439 -3.6526 2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0046 -5.1891 4.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3575 -4.7634 5.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6674 -3.7258 4.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8595 -6.7328 4.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1573 -5.6749 2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6956 -3.5082 5.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5218 1.4665 1.3561 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 26 1 0 4 27 1 0 5 6 1 0 5 28 1 0 5 29 1 0 6 7 1 0 7 8 1 0 7 24 1 0 7 30 1 0 8 9 1 0 8 31 1 0 8 32 1 0 9 10 1 0 9 23 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 13 14 1 0 13 22 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 35 1 0 16 17 1 0 16 18 1 0 16 36 1 0 17 18 1 0 17 37 1 0 17 38 1 0 18 39 1 0 18 40 1 0 19 20 1 0 20 21 1 0 20 41 1 0 21 22 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 44 0 0 0 M V30 BEGIN ATOM M V30 1 O 7.339471 -4.797017 -3.332531 0 VAL=1 M V30 2 P 7.120640 -3.342523 -3.060011 0 M V30 3 O 8.328916 -2.572104 -2.489669 0 M V30 4 O 6.411458 -2.530492 -4.172209 0 M V30 5 C 5.818954 -3.178211 -1.642088 0 VAL=3 M V30 6 O 6.244083 -2.109519 -0.778849 0 M V30 7 C 5.291178 -1.424183 -0.002186 0 M V30 8 C 5.374023 -1.780137 1.495055 0 M V30 9 C 6.214209 -0.642987 2.128442 0 M V30 10 N 7.603326 -1.088917 2.199828 0 M V30 11 C 8.527130 -1.114385 1.188677 0 VAL=3 M V30 12 N 9.520371 -1.925615 1.433231 0 VAL=2 M V30 13 C 9.247402 -2.493964 2.668926 0 VAL=3 M V30 14 C 9.909858 -3.399705 3.519596 0 VAL=3 M V30 15 N 11.110175 -3.958783 3.264291 0 M V30 16 C 11.724675 -4.827660 4.230896 0 M V30 17 C 13.128724 -4.566706 4.686094 0 M V30 18 C 12.829184 -5.732145 3.790360 0 M V30 19 N 9.297721 -3.732154 4.663514 0 VAL=2 M V30 20 C 8.123301 -3.198928 4.986437 0 VAL=3 M V30 21 N 7.429328 -2.317873 4.279607 0 VAL=2 M V30 22 C 8.033183 -1.990885 3.136051 0 VAL=3 M V30 23 C 6.138595 0.484461 1.129915 0 VAL=3 M V30 24 C 5.687244 0.040220 -0.036657 0 VAL=3 M V30 25 I 5.847380 0.947145 -1.929962 0 M V30 26 Li 8.216120 -1.867061 -0.956487 0 VAL=1 M V30 27 Li 5.523613 -1.453375 -3.210890 0 VAL=1 M V30 28 H 5.652880 -4.084549 -1.044861 0 M V30 29 H 4.847195 -2.884140 -2.110116 0 M V30 30 H 4.271628 -1.578127 -0.408835 0 M V30 31 H 5.860782 -2.751134 1.621091 0 M V30 32 H 4.384650 -1.830987 1.952816 0 M V30 33 H 5.893119 -0.384763 3.143922 0 M V30 34 H 8.477831 -0.462427 0.320090 0 M V30 35 H 11.643892 -3.652614 2.459555 0 M V30 36 H 11.004594 -5.189083 4.958876 0 M V30 37 H 13.357491 -4.763435 5.730456 0 M V30 38 H 13.667376 -3.725804 4.269346 0 M V30 39 H 12.859515 -6.732809 4.209951 0 M V30 40 H 13.157288 -5.674914 2.761992 0 M V30 41 H 7.695580 -3.508238 5.937431 0 M V30 42 H 6.521819 1.466525 1.356108 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 26 M V30 5 1 4 27 M V30 6 1 5 6 M V30 7 1 5 28 M V30 8 1 5 29 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 24 M V30 12 1 7 30 M V30 13 1 8 9 M V30 14 1 8 31 M V30 15 1 8 32 M V30 16 1 9 10 M V30 17 1 9 23 M V30 18 1 9 33 M V30 19 1 10 11 M V30 20 1 10 22 M V30 21 1 11 12 M V30 22 1 11 34 M V30 23 1 12 13 M V30 24 1 13 14 M V30 25 1 13 22 M V30 26 1 14 15 M V30 27 1 14 19 M V30 28 1 15 16 M V30 29 1 15 35 M V30 30 1 16 17 M V30 31 1 16 18 M V30 32 1 16 36 M V30 33 1 17 18 M V30 34 1 17 37 M V30 35 1 17 38 M V30 36 1 18 39 M V30 37 1 18 40 M V30 38 1 19 20 M V30 39 1 20 21 M V30 40 1 20 41 M V30 41 1 21 22 M V30 42 1 23 24 M V30 43 1 23 42 M V30 44 1 24 25 M V30 END BOND M V30 END CTAB M END [\V3000]

9977d4e74424ccbcdd2caf91e0dba00c9fb7379000d9146cf57fbf8514adf031

[H]C1NC2C(NC([H])N2C2([H])C([H])C(I)C([H])(OC([H])[H])C2([H])[H])C(N([H])C2([H])C([H])([H])C2([H])[H])N1.[Li]OP(O)O[Li]

[XYZ] 42 Li2 P1 H15 C14 I1 N5 O4 O 7.345 -3.741 -0.125 P 7.646 -3.443 -1.657 O 9.154 -3.096 -1.718 O 7.143 -4.496 -2.592 C 6.851 -1.809 -2.209 O 5.481 -1.546 -1.861 C 5.131 -0.731 -0.773 C 5.302 -1.414 0.622 C 6.295 -0.562 1.420 N 7.534 -1.300 1.689 C 8.741 -1.223 1.062 N 9.610 -2.082 1.534 C 8.969 -2.762 2.542 C 9.322 -3.765 3.468 N 10.523 -4.369 3.583 C 11.570 -4.200 2.629 C 12.977 -4.326 3.112 C 12.445 -2.984 2.722 N 8.376 -4.161 4.342 C 7.135 -3.691 4.265 N 6.676 -2.789 3.390 C 7.655 -2.288 2.617 C 6.534 0.661 0.548 C 5.921 0.559 -0.627 I 5.848 2.018 -2.122 Li 9.367 -3.367 -0.028 Li 6.490 -3.665 1.355 H 6.830 -1.896 -3.304 H 7.485 -0.948 -1.966 H 4.069 -0.495 -0.936 H 5.672 -2.426 0.461 H 4.337 -1.471 1.126 H 5.888 -0.273 2.395 H 8.955 -0.495 0.292 H 10.547 -5.157 4.217 H 11.328 -4.588 1.630 H 13.700 -4.819 2.463 H 13.143 -4.519 4.165 H 12.797 -2.537 1.799 H 12.242 -2.278 3.511 H 6.430 -4.076 4.996 H 7.087 1.504 0.917[\XYZ]

[V2000] ChemNLP 3D 42 44 0 0 0 0 0 0 0 0999 V2000 7.3454 -3.7415 -0.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6458 -3.4426 -1.6565 P 0 0 0 0 0 0 0 0 0 0 0 0 9.1540 -3.0959 -1.7177 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1428 -4.4957 -2.5923 O 0 0 0 0 0 1 0 0 0 0 0 0 6.8507 -1.8086 -2.2087 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4805 -1.5460 -1.8606 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1311 -0.7309 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3022 -1.4142 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2951 -0.5618 1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5341 -1.3003 1.6894 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7408 -1.2232 1.0619 C 0 0 0 0 0 3 0 0 0 0 0 0 9.6102 -2.0823 1.5339 N 0 0 0 0 0 2 0 0 0 0 0 0 8.9688 -2.7620 2.5416 C 0 0 0 0 0 3 0 0 0 0 0 0 9.3216 -3.7648 3.4678 C 0 0 0 0 0 3 0 0 0 0 0 0 10.5229 -4.3695 3.5827 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5703 -4.2000 2.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9775 -4.3263 3.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4445 -2.9844 2.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3761 -4.1605 4.3423 N 0 0 0 0 0 2 0 0 0 0 0 0 7.1346 -3.6907 4.2646 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6765 -2.7895 3.3904 N 0 0 0 0 0 2 0 0 0 0 0 0 7.6547 -2.2882 2.6172 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5341 0.6609 0.5477 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9207 0.5590 -0.6267 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8482 2.0176 -2.1216 I 0 0 0 0 0 0 0 0 0 0 0 0 9.3674 -3.3670 -0.0277 Li 0 0 0 0 0 1 0 0 0 0 0 0 6.4896 -3.6653 1.3549 Li 0 0 0 0 0 1 0 0 0 0 0 0 6.8299 -1.8960 -3.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4847 -0.9479 -1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 -0.4951 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6723 -2.4257 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -1.4706 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8882 -0.2732 2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9551 -0.4947 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5469 -5.1569 4.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3279 -4.5880 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6997 -4.8189 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1429 -4.5189 4.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7971 -2.5375 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2420 -2.2775 3.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4301 -4.0757 4.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0865 1.5042 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 27 1 0 2 3 1 0 2 4 1 0 3 26 1 0 5 6 1 0 5 28 1 0 5 29 1 0 6 7 1 0 7 8 1 0 7 24 1 0 7 30 1 0 8 9 1 0 8 31 1 0 8 32 1 0 9 10 1 0 9 23 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 13 14 1 0 13 22 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 35 1 0 16 17 1 0 16 18 1 0 16 36 1 0 17 18 1 0 17 37 1 0 17 38 1 0 18 39 1 0 18 40 1 0 19 20 1 0 20 21 1 0 20 41 1 0 21 22 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 44 0 0 0 M V30 BEGIN ATOM M V30 1 O 7.345388 -3.741466 -0.124931 0 M V30 2 P 7.645817 -3.442616 -1.656530 0 M V30 3 O 9.154008 -3.095916 -1.717667 0 M V30 4 O 7.142796 -4.495715 -2.592340 0 VAL=1 M V30 5 C 6.850684 -1.808577 -2.208736 0 VAL=3 M V30 6 O 5.480549 -1.545982 -1.860644 0 M V30 7 C 5.131130 -0.730871 -0.772851 0 M V30 8 C 5.302184 -1.414157 0.621610 0 M V30 9 C 6.295110 -0.561762 1.419836 0 M V30 10 N 7.534095 -1.300261 1.689404 0 M V30 11 C 8.740787 -1.223227 1.061868 0 VAL=3 M V30 12 N 9.610214 -2.082319 1.533931 0 VAL=2 M V30 13 C 8.968778 -2.761967 2.541596 0 VAL=3 M V30 14 C 9.321556 -3.764830 3.467840 0 VAL=3 M V30 15 N 10.522942 -4.369472 3.582674 0 M V30 16 C 11.570264 -4.200008 2.628823 0 M V30 17 C 12.977473 -4.326254 3.112340 0 M V30 18 C 12.444547 -2.984355 2.721950 0 M V30 19 N 8.376081 -4.160511 4.342347 0 VAL=2 M V30 20 C 7.134620 -3.690672 4.264585 0 VAL=3 M V30 21 N 6.676459 -2.789496 3.390399 0 VAL=2 M V30 22 C 7.654708 -2.288197 2.617151 0 VAL=3 M V30 23 C 6.534142 0.660864 0.547733 0 VAL=3 M V30 24 C 5.920697 0.558977 -0.626705 0 VAL=3 M V30 25 I 5.848175 2.017614 -2.121565 0 M V30 26 Li 9.367409 -3.367005 -0.027674 0 VAL=1 M V30 27 Li 6.489648 -3.665323 1.354934 0 VAL=1 M V30 28 H 6.829864 -1.896035 -3.304124 0 M V30 29 H 7.484721 -0.947890 -1.965874 0 M V30 30 H 4.069084 -0.495136 -0.936372 0 M V30 31 H 5.672276 -2.425744 0.461357 0 M V30 32 H 4.336882 -1.470616 1.126221 0 M V30 33 H 5.888247 -0.273236 2.394513 0 M V30 34 H 8.955134 -0.494706 0.291882 0 M V30 35 H 10.546863 -5.156873 4.217049 0 M V30 36 H 11.327866 -4.587974 1.630312 0 M V30 37 H 13.699671 -4.818892 2.463436 0 M V30 38 H 13.142883 -4.518857 4.165075 0 M V30 39 H 12.797142 -2.537455 1.798581 0 M V30 40 H 12.241956 -2.277503 3.510824 0 M V30 41 H 6.430119 -4.075679 4.996171 0 M V30 42 H 7.086502 1.504218 0.916505 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 27 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 3 26 M V30 6 1 5 6 M V30 7 1 5 28 M V30 8 1 5 29 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 24 M V30 12 1 7 30 M V30 13 1 8 9 M V30 14 1 8 31 M V30 15 1 8 32 M V30 16 1 9 10 M V30 17 1 9 23 M V30 18 1 9 33 M V30 19 1 10 11 M V30 20 1 10 22 M V30 21 1 11 12 M V30 22 1 11 34 M V30 23 1 12 13 M V30 24 1 13 14 M V30 25 1 13 22 M V30 26 1 14 15 M V30 27 1 14 19 M V30 28 1 15 16 M V30 29 1 15 35 M V30 30 1 16 17 M V30 31 1 16 18 M V30 32 1 16 36 M V30 33 1 17 18 M V30 34 1 17 37 M V30 35 1 17 38 M V30 36 1 18 39 M V30 37 1 18 40 M V30 38 1 19 20 M V30 39 1 20 21 M V30 40 1 20 41 M V30 41 1 21 22 M V30 42 1 23 24 M V30 43 1 23 42 M V30 44 1 24 25 M V30 END BOND M V30 END CTAB M END [\V3000]

0aa65521963969eda52a4ded366278346b3b1c1ab0fd2a5a922ef795ea99276d

[H]C1NC2C(NC([H])N2C2([H])C([H])C(I[Li]OP(O)O[Li])C([H])(OC([H])[H])C2([H])[H])C(N([H])C2([H])C([H])([H])C2([H])[H])N1

[XYZ] 42 Li2 P1 H15 C14 I1 N5 O4 O 4.362 -1.223 -3.347 P 4.678 -2.715 -3.566 O 3.860 -3.600 -2.578 O 4.679 -3.199 -4.980 C 6.473 -2.852 -2.923 O 6.810 -1.772 -2.012 C 6.339 -1.890 -0.708 C 7.052 -2.943 0.167 C 6.904 -2.372 1.590 N 7.969 -2.761 2.483 C 7.838 -3.288 3.748 N 8.987 -3.446 4.339 C 9.943 -3.002 3.447 C 11.342 -2.911 3.479 N 12.110 -3.254 4.533 C 11.536 -3.786 5.740 C 10.938 -2.822 6.722 C 12.231 -3.514 7.034 N 11.968 -2.447 2.387 C 11.255 -2.078 1.326 N 9.932 -2.098 1.199 C 9.310 -2.570 2.281 C 6.851 -0.877 1.349 C 6.543 -0.620 0.086 I 6.275 1.274 -0.785 Li 5.707 -0.338 -2.845 Li 4.149 -3.471 -0.977 H 7.174 -2.743 -3.757 H 6.676 -3.815 -2.433 H 5.227 -2.112 -0.716 H 8.110 -2.983 -0.106 H 6.615 -3.942 0.076 H 5.954 -2.705 2.043 H 6.882 -3.544 4.173 H 13.115 -3.213 4.422 H 11.042 -4.747 5.606 H 10.040 -3.125 7.250 H 10.977 -1.767 6.477 H 12.234 -4.297 7.781 H 13.133 -2.918 7.018 H 11.816 -1.709 0.472 H 7.016 -0.168 2.145[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 4.3615 -1.2229 -3.3468 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6778 -2.7155 -3.5659 P 0 0 0 0 0 0 0 0 0 0 0 0 3.8599 -3.6002 -2.5778 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6795 -3.1988 -4.9805 O 0 0 0 0 0 1 0 0 0 0 0 0 6.4730 -2.8525 -2.9226 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8098 -1.7717 -2.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3387 -1.8902 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0523 -2.9425 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9037 -2.3715 1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9689 -2.7613 2.4834 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8382 -3.2877 3.7477 C 0 0 0 0 0 3 0 0 0 0 0 0 8.9866 -3.4458 4.3388 N 0 0 0 0 0 2 0 0 0 0 0 0 9.9429 -3.0017 3.4466 C 0 0 0 0 0 3 0 0 0 0 0 0 11.3416 -2.9114 3.4786 C 0 0 0 0 0 3 0 0 0 0 0 0 12.1103 -3.2541 4.5333 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5361 -3.7856 5.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9384 -2.8220 6.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2305 -3.5136 7.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9679 -2.4469 2.3874 N 0 0 0 0 0 2 0 0 0 0 0 0 11.2550 -2.0778 1.3256 C 0 0 0 0 0 3 0 0 0 0 0 0 9.9318 -2.0981 1.1991 N 0 0 0 0 0 2 0 0 0 0 0 0 9.3103 -2.5704 2.2812 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8514 -0.8770 1.3494 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5432 -0.6195 0.0861 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2753 1.2744 -0.7845 I 0 0 0 0 0 2 0 0 0 0 0 0 5.7066 -0.3380 -2.8454 Li 0 0 0 0 0 2 0 0 0 0 0 0 4.1492 -3.4713 -0.9771 Li 0 0 0 0 0 1 0 0 0 0 0 0 7.1738 -2.7426 -3.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6760 -3.8154 -2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2267 -2.1122 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1097 -2.9826 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6154 -3.9424 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9544 -2.7046 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8815 -3.5440 4.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1146 -3.2125 4.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0418 -4.7470 5.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0402 -3.1246 7.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9774 -1.7673 6.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2339 -4.2969 7.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1331 -2.9177 7.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8165 -1.7087 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0158 -0.1675 2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 2 3 1 0 2 4 1 0 3 27 1 0 5 6 1 0 5 28 1 0 5 29 1 0 6 7 1 0 7 8 1 0 7 24 1 0 7 30 1 0 8 9 1 0 8 31 1 0 8 32 1 0 9 10 1 0 9 23 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 13 14 1 0 13 22 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 35 1 0 16 17 1 0 16 18 1 0 16 36 1 0 17 18 1 0 17 37 1 0 17 38 1 0 18 39 1 0 18 40 1 0 19 20 1 0 20 21 1 0 20 41 1 0 21 22 1 0 23 24 1 0 23 42 1 0 24 25 1 0 25 26 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 45 0 0 0 M V30 BEGIN ATOM M V30 1 O 4.361547 -1.222932 -3.346841 0 M V30 2 P 4.677811 -2.715460 -3.565871 0 M V30 3 O 3.859851 -3.600179 -2.577833 0 M V30 4 O 4.679491 -3.198832 -4.980464 0 VAL=1 M V30 5 C 6.472950 -2.852461 -2.922599 0 VAL=3 M V30 6 O 6.809818 -1.771733 -2.011809 0 M V30 7 C 6.338660 -1.890168 -0.707713 0 M V30 8 C 7.052280 -2.942500 0.167105 0 M V30 9 C 6.903716 -2.371535 1.589781 0 M V30 10 N 7.968890 -2.761296 2.483377 0 M V30 11 C 7.838197 -3.287724 3.747691 0 VAL=3 M V30 12 N 8.986593 -3.445760 4.338750 0 VAL=2 M V30 13 C 9.942883 -3.001697 3.446649 0 VAL=3 M V30 14 C 11.341615 -2.911385 3.478607 0 VAL=3 M V30 15 N 12.110290 -3.254069 4.533251 0 M V30 16 C 11.536091 -3.785609 5.739680 0 M V30 17 C 10.938378 -2.822039 6.721980 0 M V30 18 C 12.230531 -3.513554 7.033838 0 M V30 19 N 11.967916 -2.446919 2.387362 0 VAL=2 M V30 20 C 11.254999 -2.077758 1.325557 0 VAL=3 M V30 21 N 9.931809 -2.098112 1.199143 0 VAL=2 M V30 22 C 9.310323 -2.570420 2.281197 0 VAL=3 M V30 23 C 6.851369 -0.876966 1.349443 0 VAL=3 M V30 24 C 6.543177 -0.619548 0.086129 0 VAL=3 M V30 25 I 6.275265 1.274423 -0.784502 0 VAL=2 M V30 26 Li 5.706638 -0.337998 -2.845420 0 VAL=2 M V30 27 Li 4.149170 -3.471267 -0.977107 0 VAL=1 M V30 28 H 7.173801 -2.742648 -3.756643 0 M V30 29 H 6.676008 -3.815376 -2.433447 0 M V30 30 H 5.226678 -2.112246 -0.715534 0 M V30 31 H 8.109740 -2.982594 -0.105661 0 M V30 32 H 6.615368 -3.942438 0.076297 0 M V30 33 H 5.954437 -2.704599 2.042580 0 M V30 34 H 6.881532 -3.544012 4.172920 0 M V30 35 H 13.114578 -3.212538 4.422143 0 M V30 36 H 11.041841 -4.747019 5.606411 0 M V30 37 H 10.040240 -3.124553 7.249943 0 M V30 38 H 10.977355 -1.767264 6.477206 0 M V30 39 H 12.233921 -4.296855 7.781419 0 M V30 40 H 13.133112 -2.917720 7.018426 0 M V30 41 H 11.816470 -1.708652 0.472031 0 M V30 42 H 7.015764 -0.167505 2.145120 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 26 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 3 27 M V30 6 1 5 6 M V30 7 1 5 28 M V30 8 1 5 29 M V30 9 1 6 7 M V30 10 1 7 8 M V30 11 1 7 24 M V30 12 1 7 30 M V30 13 1 8 9 M V30 14 1 8 31 M V30 15 1 8 32 M V30 16 1 9 10 M V30 17 1 9 23 M V30 18 1 9 33 M V30 19 1 10 11 M V30 20 1 10 22 M V30 21 1 11 12 M V30 22 1 11 34 M V30 23 1 12 13 M V30 24 1 13 14 M V30 25 1 13 22 M V30 26 1 14 15 M V30 27 1 14 19 M V30 28 1 15 16 M V30 29 1 15 35 M V30 30 1 16 17 M V30 31 1 16 18 M V30 32 1 16 36 M V30 33 1 17 18 M V30 34 1 17 37 M V30 35 1 17 38 M V30 36 1 18 39 M V30 37 1 18 40 M V30 38 1 19 20 M V30 39 1 20 21 M V30 40 1 20 41 M V30 41 1 21 22 M V30 42 1 23 24 M V30 43 1 23 42 M V30 44 1 24 25 M V30 45 1 25 26 M V30 END BOND M V30 END CTAB M END [\V3000]

8ec4555e7d9094a98e48ba06c569ce2ab187e1eb3c598d63cfd0a4afc4fa5626

OP(O)O.[H]C1NC2C(NC([H])N2C2([H])C([H])C(I)C([H])(OC([H])[H])C2([H])[H])C(N([H])C2([H])C([H])([H])C2([H])[H])N1.[Li].[Li]

[XYZ] 42 Li2 P1 H15 C14 I1 N5 O4 O 6.087 -4.097 -3.340 P 5.236 -2.841 -3.153 O 4.251 -2.458 -4.256 O 4.375 -3.062 -1.831 C 6.490 -1.466 -2.897 O 6.263 -0.523 -1.870 C 6.023 -0.930 -0.551 C 6.855 -2.128 -0.024 C 7.013 -1.826 1.476 N 8.224 -2.418 2.029 C 8.755 -3.627 1.655 N 9.822 -3.940 2.329 C 10.020 -2.901 3.215 C 11.003 -2.627 4.182 N 12.057 -3.434 4.458 C 12.282 -4.646 3.722 C 11.462 -5.848 4.078 C 12.915 -5.786 4.439 N 10.900 -1.490 4.881 C 9.883 -0.665 4.642 N 8.914 -0.818 3.746 C 9.016 -1.946 3.039 C 6.987 -0.314 1.511 C 6.440 0.167 0.400 I 6.146 2.172 -0.122 Li 5.644 -4.450 -1.604 Li 2.977 -2.671 -2.965 H 6.539 -0.877 -3.822 H 7.467 -1.953 -2.772 H 4.947 -1.154 -0.416 H 7.850 -2.115 -0.494 H 6.372 -3.103 -0.220 H 6.152 -2.229 2.046 H 8.319 -4.241 0.884 H 12.771 -3.061 5.065 H 12.532 -4.486 2.672 H 11.146 -6.494 3.278 H 10.740 -5.733 4.877 H 13.608 -6.414 3.895 H 13.167 -5.666 5.485 H 9.848 0.233 5.253 H 7.363 0.238 2.352[\XYZ]

[V2000] ChemNLP 3D 42 42 0 0 0 0 0 0 0 0999 V2000 6.0872 -4.0968 -3.3399 O 0 0 0 0 0 1 0 0 0 0 0 0 5.2359 -2.8415 -3.1529 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2509 -2.4580 -4.2556 O 0 0 0 0 0 1 0 0 0 0 0 0 4.3745 -3.0625 -1.8308 O 0 0 0 0 0 1 0 0 0 0 0 0 6.4901 -1.4660 -2.8971 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2634 -0.5230 -1.8697 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0228 -0.9300 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8545 -2.1282 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0126 -1.8261 1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2242 -2.4178 2.0292 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7550 -3.6275 1.6550 C 0 0 0 0 0 3 0 0 0 0 0 0 9.8222 -3.9396 2.3292 N 0 0 0 0 0 2 0 0 0 0 0 0 10.0204 -2.9011 3.2152 C 0 0 0 0 0 3 0 0 0 0 0 0 11.0031 -2.6274 4.1821 C 0 0 0 0 0 3 0 0 0 0 0 0 12.0570 -3.4340 4.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2825 -4.6462 3.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4622 -5.8481 4.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9149 -5.7861 4.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8999 -1.4898 4.8811 N 0 0 0 0 0 2 0 0 0 0 0 0 9.8828 -0.6648 4.6418 C 0 0 0 0 0 3 0 0 0 0 0 0 8.9139 -0.8179 3.7460 N 0 0 0 0 0 2 0 0 0 0 0 0 9.0163 -1.9456 3.0391 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9869 -0.3143 1.5106 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4404 0.1672 0.4001 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1457 2.1723 -0.1225 I 0 0 0 0 0 0 0 0 0 0 0 0 5.6439 -4.4504 -1.6036 Li 0 0 0 0 0 15 0 0 0 0 0 0 2.9769 -2.6705 -2.9651 Li 0 0 0 0 0 15 0 0 0 0 0 0 6.5391 -0.8775 -3.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4672 -1.9535 -2.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9466 -1.1538 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8497 -2.1150 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3719 -3.1027 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1521 -2.2290 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3192 -4.2406 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7706 -3.0614 5.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5322 -4.4860 2.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1465 -6.4939 3.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7397 -5.7330 4.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6083 -6.4141 3.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1671 -5.6660 5.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8484 0.2325 5.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3634 0.2382 2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 6 1 0 5 28 1 0 5 29 1 0 6 7 1 0 7 8 1 0 7 24 1 0 7 30 1 0 8 9 1 0 8 31 1 0 8 32 1 0 9 10 1 0 9 23 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 13 14 1 0 13 22 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 35 1 0 16 17 1 0 16 18 1 0 16 36 1 0 17 18 1 0 17 37 1 0 17 38 1 0 18 39 1 0 18 40 1 0 19 20 1 0 20 21 1 0 20 41 1 0 21 22 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 42 0 0 0 M V30 BEGIN ATOM M V30 1 O 6.087211 -4.096756 -3.339877 0 VAL=1 M V30 2 P 5.235873 -2.841487 -3.152912 0 M V30 3 O 4.250921 -2.457960 -4.255585 0 VAL=1 M V30 4 O 4.374515 -3.062459 -1.830813 0 VAL=1 M V30 5 C 6.490150 -1.466022 -2.897102 0 VAL=3 M V30 6 O 6.263407 -0.523002 -1.869656 0 M V30 7 C 6.022811 -0.930043 -0.551291 0 M V30 8 C 6.854539 -2.128197 -0.024414 0 M V30 9 C 7.012610 -1.826075 1.475859 0 M V30 10 N 8.224212 -2.417755 2.029232 0 M V30 11 C 8.754984 -3.627464 1.654997 0 VAL=3 M V30 12 N 9.822196 -3.939649 2.329160 0 VAL=2 M V30 13 C 10.020398 -2.901083 3.215183 0 VAL=3 M V30 14 C 11.003138 -2.627352 4.182140 0 VAL=3 M V30 15 N 12.056967 -3.434006 4.458047 0 M V30 16 C 12.282450 -4.646165 3.721524 0 M V30 17 C 11.462220 -5.848130 4.078419 0 M V30 18 C 12.914893 -5.786122 4.439021 0 M V30 19 N 10.899917 -1.489755 4.881146 0 VAL=2 M V30 20 C 9.882836 -0.664806 4.641779 0 VAL=3 M V30 21 N 8.913899 -0.817916 3.745973 0 VAL=2 M V30 22 C 9.016335 -1.945615 3.039088 0 VAL=3 M V30 23 C 6.986872 -0.314287 1.510557 0 VAL=3 M V30 24 C 6.440358 0.167214 0.400113 0 VAL=3 M V30 25 I 6.145749 2.172309 -0.122459 0 M V30 26 Li 5.643854 -4.450399 -1.603635 0 VAL=-1 M V30 27 Li 2.976944 -2.670523 -2.965117 0 VAL=-1 M V30 28 H 6.539142 -0.877481 -3.822075 0 M V30 29 H 7.467206 -1.953456 -2.772434 0 M V30 30 H 4.946557 -1.153785 -0.415561 0 M V30 31 H 7.849724 -2.114950 -0.493564 0 M V30 32 H 6.371890 -3.102658 -0.219637 0 M V30 33 H 6.152096 -2.229005 2.045611 0 M V30 34 H 8.319232 -4.240638 0.883978 0 M V30 35 H 12.770618 -3.061414 5.064854 0 M V30 36 H 12.532223 -4.486015 2.671926 0 M V30 37 H 11.146463 -6.493940 3.277911 0 M V30 38 H 10.739722 -5.732970 4.877486 0 M V30 39 H 13.608263 -6.414065 3.894615 0 M V30 40 H 13.167082 -5.665993 5.484818 0 M V30 41 H 9.848393 0.232541 5.252819 0 M V30 42 H 7.363408 0.238193 2.352283 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 5 6 M V30 5 1 5 28 M V30 6 1 5 29 M V30 7 1 6 7 M V30 8 1 7 8 M V30 9 1 7 24 M V30 10 1 7 30 M V30 11 1 8 9 M V30 12 1 8 31 M V30 13 1 8 32 M V30 14 1 9 10 M V30 15 1 9 23 M V30 16 1 9 33 M V30 17 1 10 11 M V30 18 1 10 22 M V30 19 1 11 12 M V30 20 1 11 34 M V30 21 1 12 13 M V30 22 1 13 14 M V30 23 1 13 22 M V30 24 1 14 15 M V30 25 1 14 19 M V30 26 1 15 16 M V30 27 1 15 35 M V30 28 1 16 17 M V30 29 1 16 18 M V30 30 1 16 36 M V30 31 1 17 18 M V30 32 1 17 37 M V30 33 1 17 38 M V30 34 1 18 39 M V30 35 1 18 40 M V30 36 1 19 20 M V30 37 1 20 21 M V30 38 1 20 41 M V30 39 1 21 22 M V30 40 1 23 24 M V30 41 1 23 42 M V30 42 1 24 25 M V30 END BOND M V30 END CTAB M END [\V3000]

9452625ece071774e9a1ad8ae25cdd4b7bdce53fa0ed3c0a8c6940b0ab09a25e

[H]C1NC2C(NC([H])N2C2([H])C([H])C(I([Li])[Li]OP(O)O)C([H])(OC([H])[H])C2([H])[H])C(N([H])C2([H])C([H])([H])C2([H])[H])N1

[XYZ] 42 Li2 P1 H15 C14 I1 N5 O4 O 7.652 -2.417 -2.026 P 7.029 -3.487 -2.933 O 6.298 -2.820 -4.149 O 7.825 -4.723 -3.245 C 5.495 -3.993 -1.854 O 4.833 -2.762 -1.408 C 5.156 -2.199 -0.200 C 6.153 -2.926 0.737 C 6.564 -1.811 1.691 N 7.796 -1.988 2.423 C 8.198 -1.129 3.427 N 9.349 -1.457 3.932 C 9.771 -2.578 3.244 C 10.915 -3.390 3.307 N 11.995 -3.298 4.122 C 12.321 -2.376 5.185 C 11.308 -1.818 6.120 C 12.016 -0.915 5.143 N 10.973 -4.426 2.445 C 9.981 -4.661 1.596 N 8.858 -3.962 1.466 C 8.801 -2.916 2.286 C 6.594 -0.578 0.772 C 5.803 -0.812 -0.266 I 5.212 0.611 -1.747 Li 5.617 -1.713 -3.003 Li 3.529 -0.029 0.125 H 5.739 -4.620 -0.991 H 4.727 -4.534 -2.412 H 4.169 -2.001 0.352 H 7.019 -3.233 0.141 H 5.716 -3.781 1.248 H 5.768 -1.626 2.432 H 7.591 -0.300 3.749 H 12.673 -4.035 3.976 H 13.281 -2.653 5.609 H 11.571 -1.754 7.171 H 10.262 -2.028 5.941 H 12.770 -0.250 5.514 H 11.437 -0.524 4.318 H 10.102 -5.518 0.946 H 7.200 0.317 0.981[\XYZ]

[V2000] ChemNLP 3D 42 45 0 0 0 0 0 0 0 0999 V2000 7.6519 -2.4171 -2.0258 O 0 0 0 0 0 1 0 0 0 0 0 0 7.0287 -3.4871 -2.9334 P 0 0 0 0 0 0 0 0 0 0 0 0 6.2979 -2.8203 -4.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8251 -4.7228 -3.2446 O 0 0 0 0 0 1 0 0 0 0 0 0 5.4945 -3.9934 -1.8539 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8326 -2.7621 -1.4083 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1564 -2.1991 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1526 -2.9261 0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5641 -1.8113 1.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7957 -1.9880 2.4229 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1980 -1.1293 3.4272 C 0 0 0 0 0 3 0 0 0 0 0 0 9.3492 -1.4570 3.9322 N 0 0 0 0 0 2 0 0 0 0 0 0 9.7713 -2.5779 3.2441 C 0 0 0 0 0 3 0 0 0 0 0 0 10.9150 -3.3898 3.3068 C 0 0 0 0 0 3 0 0 0 0 0 0 11.9953 -3.2975 4.1223 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3210 -2.3756 5.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3080 -1.8176 6.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0162 -0.9151 5.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9726 -4.4261 2.4448 N 0 0 0 0 0 2 0 0 0 0 0 0 9.9814 -4.6606 1.5959 C 0 0 0 0 0 3 0 0 0 0 0 0 8.8577 -3.9624 1.4655 N 0 0 0 0 0 2 0 0 0 0 0 0 8.8009 -2.9159 2.2862 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5939 -0.5778 0.7716 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8028 -0.8125 -0.2664 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2121 0.6111 -1.7465 I 0 0 0 0 0 3 0 0 0 0 0 0 5.6165 -1.7134 -3.0027 Li 0 0 0 0 0 2 0 0 0 0 0 0 3.5288 -0.0290 0.1253 Li 0 0 0 0 0 1 0 0 0 0 0 0 5.7391 -4.6196 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 -4.5338 -2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1693 -2.0009 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0186 -3.2331 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -3.7814 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7682 -1.6264 2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5912 -0.3003 3.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6729 -4.0347 3.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2808 -2.6529 5.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5713 -1.7542 7.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2620 -2.0277 5.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7699 -0.2496 5.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4373 -0.5237 4.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1019 -5.5177 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1997 0.3165 0.9814 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 26 1 0 5 6 1 0 5 28 1 0 5 29 1 0 6 7 1 0 7 8 1 0 7 24 1 0 7 30 1 0 8 9 1 0 8 31 1 0 8 32 1 0 9 10 1 0 9 23 1 0 9 33 1 0 10 11 1 0 10 22 1 0 11 12 1 0 11 34 1 0 12 13 1 0 13 14 1 0 13 22 1 0 14 15 1 0 14 19 1 0 15 16 1 0 15 35 1 0 16 17 1 0 16 18 1 0 16 36 1 0 17 18 1 0 17 37 1 0 17 38 1 0 18 39 1 0 18 40 1 0 19 20 1 0 20 21 1 0 20 41 1 0 21 22 1 0 23 24 1 0 23 42 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 45 0 0 0 M V30 BEGIN ATOM M V30 1 O 7.651868 -2.417072 -2.025779 0 VAL=1 M V30 2 P 7.028730 -3.487061 -2.933389 0 M V30 3 O 6.297852 -2.820331 -4.149040 0 M V30 4 O 7.825128 -4.722770 -3.244611 0 VAL=1 M V30 5 C 5.494503 -3.993380 -1.853946 0 VAL=3 M V30 6 O 4.832592 -2.762086 -1.408335 0 M V30 7 C 5.156373 -2.199112 -0.200116 0 M V30 8 C 6.152619 -2.926142 0.736802 0 M V30 9 C 6.564092 -1.811254 1.690590 0 M V30 10 N 7.795697 -1.988007 2.422866 0 M V30 11 C 8.198007 -1.129347 3.427177 0 VAL=3 M V30 12 N 9.349219 -1.456968 3.932183 0 VAL=2 M V30 13 C 9.771270 -2.577894 3.244076 0 VAL=3 M V30 14 C 10.915045 -3.389832 3.306806 0 VAL=3 M V30 15 N 11.995287 -3.297527 4.122322 0 M V30 16 C 12.321027 -2.375596 5.185465 0 M V30 17 C 11.307984 -1.817631 6.120143 0 M V30 18 C 12.016200 -0.915100 5.142559 0 M V30 19 N 10.972644 -4.426063 2.444842 0 VAL=2 M V30 20 C 9.981364 -4.660573 1.595887 0 VAL=3 M V30 21 N 8.857657 -3.962376 1.465527 0 VAL=2 M V30 22 C 8.800913 -2.915894 2.286172 0 VAL=3 M V30 23 C 6.593898 -0.577763 0.771563 0 VAL=3 M V30 24 C 5.802821 -0.812471 -0.266442 0 VAL=3 M V30 25 I 5.212131 0.611139 -1.746548 0 VAL=3 M V30 26 Li 5.616514 -1.713412 -3.002689 0 VAL=2 M V30 27 Li 3.528827 -0.028978 0.125295 0 VAL=1 M V30 28 H 5.739056 -4.619623 -0.990512 0 M V30 29 H 4.727057 -4.533824 -2.412234 0 M V30 30 H 4.169315 -2.000904 0.351966 0 M V30 31 H 7.018589 -3.233140 0.141366 0 M V30 32 H 5.715688 -3.781438 1.248223 0 M V30 33 H 5.768164 -1.626426 2.431779 0 M V30 34 H 7.591187 -0.300272 3.749455 0 M V30 35 H 12.672864 -4.034678 3.976304 0 M V30 36 H 13.280815 -2.652861 5.608802 0 M V30 37 H 11.571271 -1.754194 7.170804 0 M V30 38 H 10.261994 -2.027731 5.941096 0 M V30 39 H 12.769944 -0.249636 5.514308 0 M V30 40 H 11.437316 -0.523713 4.318356 0 M V30 41 H 10.101887 -5.517683 0.946391 0 M V30 42 H 7.199678 0.316501 0.981361 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 26 M V30 5 1 5 6 M V30 6 1 5 28 M V30 7 1 5 29 M V30 8 1 6 7 M V30 9 1 7 8 M V30 10 1 7 24 M V30 11 1 7 30 M V30 12 1 8 9 M V30 13 1 8 31 M V30 14 1 8 32 M V30 15 1 9 10 M V30 16 1 9 23 M V30 17 1 9 33 M V30 18 1 10 11 M V30 19 1 10 22 M V30 20 1 11 12 M V30 21 1 11 34 M V30 22 1 12 13 M V30 23 1 13 14 M V30 24 1 13 22 M V30 25 1 14 15 M V30 26 1 14 19 M V30 27 1 15 16 M V30 28 1 15 35 M V30 29 1 16 17 M V30 30 1 16 18 M V30 31 1 16 36 M V30 32 1 17 18 M V30 33 1 17 37 M V30 34 1 17 38 M V30 35 1 18 39 M V30 36 1 18 40 M V30 37 1 19 20 M V30 38 1 20 21 M V30 39 1 20 41 M V30 40 1 21 22 M V30 41 1 23 24 M V30 42 1 23 42 M V30 43 1 24 25 M V30 44 1 25 26 M V30 45 1 25 27 M V30 END BOND M V30 END CTAB M END [\V3000]

a93dcb74f88b776c58c7e5ea0e0e681737d12ba0a52606b4a79c95c76260425e

[H]OC([H])(C12O[K]1O2)C([H])([H])C([H])([H])[H]

[XYZ] 15 K1 H7 C4 O3 C 1.198 -0.390 -0.361 C 2.722 -0.236 -0.406 C 3.223 0.907 0.488 O 2.707 2.123 -0.043 C 2.717 0.767 1.963 O 2.439 1.837 2.546 O 2.521 -0.383 2.404 K 0.310 0.769 2.181 H 0.848 -0.954 -1.227 H 0.714 0.603 -0.365 H 0.890 -0.928 0.551 H 3.029 -0.023 -1.434 H 3.194 -1.173 -0.093 H 4.329 0.928 0.473 H 2.908 2.844 0.581[\XYZ]

[V2000] ChemNLP 3D 15 16 0 0 0 0 0 0 0 0999 V2000 1.1983 -0.3901 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 -0.2362 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2226 0.9069 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 2.1229 -0.0429 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7171 0.7668 1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4389 1.8370 2.5460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5212 -0.3831 2.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3095 0.7692 2.1813 K 0 0 0 0 0 3 0 0 0 0 0 0 0.8484 -0.9538 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 0.6027 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 -0.9276 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0293 -0.0230 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1936 -1.1732 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3286 0.9281 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 2.8440 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 10 1 0 1 11 1 0 2 3 1 0 2 12 1 0 2 13 1 0 3 4 1 0 3 5 1 0 3 14 1 0 4 15 1 0 5 6 1 0 5 7 1 0 5 8 1 0 6 8 1 0 7 8 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 15 16 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.198344 -0.390140 -0.360811 0 M V30 2 C 2.722266 -0.236233 -0.405573 0 M V30 3 C 3.222569 0.906945 0.487750 0 M V30 4 O 2.706904 2.122894 -0.042862 0 M V30 5 C 2.717125 0.766821 1.963449 0 M V30 6 O 2.438871 1.836961 2.545971 0 M V30 7 O 2.521191 -0.383133 2.403978 0 M V30 8 K 0.309539 0.769162 2.181276 0 VAL=3 M V30 9 H 0.848363 -0.953763 -1.226746 0 M V30 10 H 0.713913 0.602710 -0.365157 0 M V30 11 H 0.889949 -0.927576 0.551443 0 M V30 12 H 3.029326 -0.022962 -1.434370 0 M V30 13 H 3.193607 -1.173249 -0.092850 0 M V30 14 H 4.328584 0.928072 0.473425 0 M V30 15 H 2.907949 2.843991 0.580778 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 9 M V30 3 1 1 10 M V30 4 1 1 11 M V30 5 1 2 3 M V30 6 1 2 12 M V30 7 1 2 13 M V30 8 1 3 4 M V30 9 1 3 5 M V30 10 1 3 14 M V30 11 1 4 15 M V30 12 1 5 6 M V30 13 1 5 7 M V30 14 1 5 8 M V30 15 1 6 8 M V30 16 1 7 8 M V30 END BOND M V30 END CTAB M END [\V3000]

bb3ffe7be104395ddc878c83d23dd13c03462d07bb20d032dd61f7954154f824

[H]OC([H])(C12O[K]1O2)C([H])([H])C([H])([H])[H]

[XYZ] 15 K1 H7 C4 O3 C 1.066 -0.183 -0.271 C 2.584 -0.150 -0.483 C 3.323 0.813 0.476 O 3.318 2.119 -0.060 C 2.622 0.818 1.867 O 2.046 1.883 2.193 O 2.606 -0.254 2.506 K 0.273 0.347 2.544 H 0.564 -0.544 -1.172 H 0.682 0.824 -0.028 H 0.810 -0.860 0.561 H 2.794 0.190 -1.502 H 2.982 -1.164 -0.368 H 4.365 0.471 0.587 H 2.858 2.710 0.571[\XYZ]

[V2000] ChemNLP 3D 15 16 0 0 0 0 0 0 0 0999 V2000 1.0658 -0.1831 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.1498 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3226 0.8129 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3178 2.1187 -0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 0.8183 1.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0463 1.8831 2.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 -0.2535 2.5065 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 0.3467 2.5436 K 0 0 0 0 0 3 0 0 0 0 0 0 0.5637 -0.5438 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6816 0.8236 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 -0.8598 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7943 0.1900 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 -1.1639 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 0.4713 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 2.7102 0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 10 1 0 1 11 1 0 2 3 1 0 2 12 1 0 2 13 1 0 3 4 1 0 3 5 1 0 3 14 1 0 4 15 1 0 5 6 1 0 5 7 1 0 5 8 1 0 6 8 1 0 7 8 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 15 16 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.065835 -0.183077 -0.270843 0 M V30 2 C 2.583766 -0.149837 -0.482533 0 M V30 3 C 3.322567 0.812853 0.476310 0 M V30 4 O 3.317837 2.118714 -0.059874 0 M V30 5 C 2.621982 0.818343 1.867407 0 M V30 6 O 2.046257 1.883142 2.192635 0 M V30 7 O 2.605587 -0.253514 2.506499 0 M V30 8 K 0.272978 0.346653 2.543575 0 VAL=3 M V30 9 H 0.563722 -0.543766 -1.171520 0 M V30 10 H 0.681595 0.823553 -0.028421 0 M V30 11 H 0.810108 -0.859787 0.561403 0 M V30 12 H 2.794342 0.189966 -1.502066 0 M V30 13 H 2.982318 -1.163866 -0.367591 0 M V30 14 H 4.364680 0.471251 0.586745 0 M V30 15 H 2.857716 2.710176 0.570672 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 9 M V30 3 1 1 10 M V30 4 1 1 11 M V30 5 1 2 3 M V30 6 1 2 12 M V30 7 1 2 13 M V30 8 1 3 4 M V30 9 1 3 5 M V30 10 1 3 14 M V30 11 1 4 15 M V30 12 1 5 6 M V30 13 1 5 7 M V30 14 1 5 8 M V30 15 1 6 8 M V30 16 1 7 8 M V30 END BOND M V30 END CTAB M END [\V3000]

879837c585adf87c8cc66bc7e6d6ab4c5cf86abcd32a7848e07a8643a6e32489

[H]OC([H])(C12O[K]1O2)C([H])([H])C([H])([H])[H]

[XYZ] 15 K1 H7 C4 O3 C 2.087 -0.296 -1.529 C 1.853 -0.019 -0.048 C 3.055 0.688 0.618 O 3.321 1.921 -0.005 C 2.586 0.909 2.084 O 2.631 -0.078 2.846 O 2.020 2.000 2.311 K 0.284 0.269 2.497 H 1.207 -0.761 -1.977 H 2.941 -0.961 -1.662 H 2.288 0.642 -2.049 H 1.654 -0.959 0.504 H 0.964 0.640 0.069 H 3.951 0.051 0.554 H 2.854 2.618 0.498[\XYZ]

[V2000] ChemNLP 3D 15 16 0 0 0 0 0 0 0 0999 V2000 2.0866 -0.2958 -1.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 -0.0192 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0553 0.6879 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 1.9209 -0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 0.9089 2.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6309 -0.0784 2.8457 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0195 2.0003 2.3107 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2844 0.2686 2.4972 K 0 0 0 0 0 3 0 0 0 0 0 0 1.2072 -0.7609 -1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 -0.9607 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 0.6423 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 -0.9592 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9637 0.6398 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9511 0.0514 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 2.6180 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 10 1 0 1 11 1 0 2 3 1 0 2 12 1 0 2 13 1 0 3 4 1 0 3 5 1 0 3 14 1 0 4 15 1 0 5 6 1 0 5 7 1 0 5 8 1 0 6 8 1 0 7 8 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 15 16 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.086613 -0.295820 -1.529064 0 M V30 2 C 1.852549 -0.019192 -0.048457 0 M V30 3 C 3.055349 0.687873 0.617898 0 M V30 4 O 3.321150 1.920950 -0.005109 0 M V30 5 C 2.586359 0.908872 2.084325 0 M V30 6 O 2.630859 -0.078379 2.845709 0 M V30 7 O 2.019503 2.000341 2.310657 0 M V30 8 K 0.284425 0.268633 2.497217 0 VAL=3 M V30 9 H 1.207225 -0.760871 -1.976718 0 M V30 10 H 2.940980 -0.960707 -1.661971 0 M V30 11 H 2.288319 0.642338 -2.048830 0 M V30 12 H 1.653914 -0.959205 0.503866 0 M V30 13 H 0.963701 0.639833 0.068898 0 M V30 14 H 3.951150 0.051376 0.553574 0 M V30 15 H 2.853971 2.617974 0.497812 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 9 M V30 3 1 1 10 M V30 4 1 1 11 M V30 5 1 2 3 M V30 6 1 2 12 M V30 7 1 2 13 M V30 8 1 3 4 M V30 9 1 3 5 M V30 10 1 3 14 M V30 11 1 4 15 M V30 12 1 5 6 M V30 13 1 5 7 M V30 14 1 5 8 M V30 15 1 6 8 M V30 16 1 7 8 M V30 END BOND M V30 END CTAB M END [\V3000]

899ee05b7a5a8a9be36653a6b7027121046fb2621af291a12305922ccb114a82

[H]OC([H])(C12O[K]1O2)C([H])([H])C([H])([H])[H]

[XYZ] 15 K1 H7 C4 O3 C 1.150 0.023 -1.027 C 2.386 0.876 -0.746 C 3.011 0.500 0.598 O 4.365 0.895 0.645 C 2.260 1.091 1.836 O 1.128 1.586 1.672 O 2.818 0.868 2.932 K 0.720 -0.446 2.863 H 0.661 0.341 -1.948 H 0.423 0.118 -0.204 H 1.429 -1.030 -1.132 H 2.115 1.937 -0.737 H 3.124 0.719 -1.539 H 2.938 -0.617 0.733 H 4.597 1.041 1.581[\XYZ]

[V2000] ChemNLP 3D 15 16 0 0 0 0 0 0 0 0999 V2000 1.1495 0.0232 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 0.8755 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0113 0.5004 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 0.8955 0.6453 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2602 1.0908 1.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1278 1.5861 1.6718 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 0.8676 2.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 -0.4458 2.8635 K 0 0 0 0 0 3 0 0 0 0 0 0 0.6610 0.3409 -1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4228 0.1177 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4287 -1.0301 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 1.9368 -0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1243 0.7192 -1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9382 -0.6174 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5973 1.0410 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 10 1 0 1 11 1 0 2 3 1 0 2 12 1 0 2 13 1 0 3 4 1 0 3 5 1 0 3 14 1 0 4 15 1 0 5 6 1 0 5 7 1 0 5 8 1 0 6 8 1 0 7 8 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 15 16 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.149505 0.023151 -1.026986 0 M V30 2 C 2.385669 0.875517 -0.746467 0 M V30 3 C 3.011268 0.500401 0.598006 0 M V30 4 O 4.365022 0.895479 0.645336 0 M V30 5 C 2.260218 1.090780 1.835553 0 M V30 6 O 1.127803 1.586137 1.671840 0 M V30 7 O 2.817697 0.867586 2.932416 0 M V30 8 K 0.719627 -0.445774 2.863478 0 VAL=3 M V30 9 H 0.660971 0.340879 -1.948052 0 M V30 10 H 0.422766 0.117683 -0.203959 0 M V30 11 H 1.428702 -1.030137 -1.131679 0 M V30 12 H 2.115206 1.936784 -0.736875 0 M V30 13 H 3.124319 0.719166 -1.538502 0 M V30 14 H 2.938231 -0.617409 0.733465 0 M V30 15 H 4.597307 1.041040 1.580732 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 9 M V30 3 1 1 10 M V30 4 1 1 11 M V30 5 1 2 3 M V30 6 1 2 12 M V30 7 1 2 13 M V30 8 1 3 4 M V30 9 1 3 5 M V30 10 1 3 14 M V30 11 1 4 15 M V30 12 1 5 6 M V30 13 1 5 7 M V30 14 1 5 8 M V30 15 1 6 8 M V30 16 1 7 8 M V30 END BOND M V30 END CTAB M END [\V3000]

5a5eeda0481433689399c15a3b743f97acc9d2ba7a12058b5f639965ad5c73c8

[H]O([K])C([H])(C(O)O)C([H])([H])C([H])([H])[H]

[XYZ] 15 K1 H7 C4 O3 C 0.605 0.008 -0.756 C 2.048 0.187 -0.278 C 2.123 0.835 1.108 O 1.655 -0.018 2.131 C 3.650 1.140 1.505 O 3.955 0.541 2.554 O 4.283 1.874 0.759 K -0.482 0.826 1.749 H 0.573 -0.374 -1.777 H 0.076 0.980 -0.727 H 0.076 -0.703 -0.095 H 2.596 0.828 -0.979 H 2.543 -0.791 -0.240 H 1.542 1.802 1.099 H 2.548 -0.069 2.666[\XYZ]

[V2000] ChemNLP 3D 15 14 0 0 0 0 0 0 0 0999 V2000 0.6055 0.0085 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 0.1869 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1228 0.8350 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 -0.0180 2.1310 O 0 0 0 0 0 3 0 0 0 0 0 0 3.6504 1.1399 1.5053 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9549 0.5412 2.5544 O 0 0 0 0 0 1 0 0 0 0 0 0 4.2825 1.8739 0.7588 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.4816 0.8258 1.7495 K 0 0 0 0 0 1 0 0 0 0 0 0 0.5732 -0.3744 -1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 0.9799 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0761 -0.7030 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 0.8277 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5426 -0.7915 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5421 1.8025 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 -0.0694 2.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 9 1 0 1 10 1 0 1 11 1 0 2 3 1 0 2 12 1 0 2 13 1 0 3 4 1 0 3 5 1 0 3 14 1 0 4 8 1 0 4 15 1 0 5 6 1 0 5 7 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 15 14 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.605490 0.008486 -0.756116 0 M V30 2 C 2.047569 0.186905 -0.277798 0 M V30 3 C 2.122767 0.835018 1.108135 0 M V30 4 O 1.654707 -0.017958 2.130980 0 VAL=3 M V30 5 C 3.650431 1.139935 1.505268 0 VAL=3 M V30 6 O 3.954877 0.541194 2.554386 0 VAL=1 M V30 7 O 4.282547 1.873920 0.758829 0 VAL=1 M V30 8 K -0.481578 0.825776 1.749493 0 VAL=1 M V30 9 H 0.573214 -0.374426 -1.777216 0 M V30 10 H 0.076314 0.979910 -0.727138 0 M V30 11 H 0.076111 -0.702989 -0.095454 0 M V30 12 H 2.595761 0.827706 -0.978717 0 M V30 13 H 2.542557 -0.791470 -0.240493 0 M V30 14 H 1.542140 1.802472 1.099361 0 M V30 15 H 2.548329 -0.069417 2.666296 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 9 M V30 3 1 1 10 M V30 4 1 1 11 M V30 5 1 2 3 M V30 6 1 2 12 M V30 7 1 2 13 M V30 8 1 3 4 M V30 9 1 3 5 M V30 10 1 3 14 M V30 11 1 4 8 M V30 12 1 4 15 M V30 13 1 5 6 M V30 14 1 5 7 M V30 END BOND M V30 END CTAB M END [\V3000]

93b9497cbead440215ce01fc92ccc0174e80ca25bf572c05e76cac0b80b0ea0f

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

[XYZ] 21 Li1 H8 C7 S1 N1 O3 O 3.147 -0.721 0.749 S 2.403 -1.226 -0.408 O 2.143 -2.663 -0.368 O 1.157 -0.457 -0.630 C 3.522 -0.897 -1.817 N 4.865 -1.113 -1.328 C 5.379 -2.413 -1.355 C 5.290 -3.199 -2.495 C 5.875 -4.453 -2.512 C 6.561 -4.926 -1.403 C 6.660 -4.132 -0.271 C 6.072 -2.881 -0.245 Li 0.240 -0.688 0.606 H 3.410 0.145 -2.115 H 3.292 -1.564 -2.642 H 4.905 -0.725 -0.385 H 4.764 -2.837 -3.369 H 5.799 -5.067 -3.402 H 7.018 -5.908 -1.423 H 7.195 -4.494 0.601 H 6.138 -2.255 0.638[\XYZ]

[V2000] ChemNLP 3D 21 21 0 0 0 0 0 0 0 0999 V2000 3.1474 -0.7211 0.7491 O 0 0 0 0 0 1 0 0 0 0 0 0 2.4030 -1.2265 -0.4084 S 0 0 0 0 0 4 0 0 0 0 0 0 2.1433 -2.6630 -0.3678 O 0 0 0 0 0 1 0 0 0 0 0 0 1.1571 -0.4566 -0.6299 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 -0.8975 -1.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8651 -1.1129 -1.3283 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3789 -2.4135 -1.3547 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2904 -3.1995 -2.4953 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8753 -4.4530 -2.5116 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5614 -4.9259 -1.4033 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6603 -4.1316 -0.2705 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0725 -2.8807 -0.2453 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2398 -0.6876 0.6065 Li 0 0 0 0 0 1 0 0 0 0 0 0 3.4098 0.1447 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 -1.5644 -2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9054 -0.7251 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7636 -2.8367 -3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -5.0668 -3.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0178 -5.9081 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1945 -4.4936 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1377 -2.2552 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 4 13 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 19 1 0 11 12 1 0 11 20 1 0 12 21 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 21 21 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.147443 -0.721128 0.749125 0 VAL=1 M V30 2 S 2.403023 -1.226466 -0.408426 0 VAL=4 M V30 3 O 2.143327 -2.662975 -0.367794 0 VAL=1 M V30 4 O 1.157089 -0.456632 -0.629859 0 M V30 5 C 3.521914 -0.897454 -1.817238 0 M V30 6 N 4.865110 -1.112925 -1.328345 0 M V30 7 C 5.378913 -2.413492 -1.354694 0 VAL=3 M V30 8 C 5.290355 -3.199478 -2.495315 0 VAL=3 M V30 9 C 5.875284 -4.453027 -2.511554 0 VAL=3 M V30 10 C 6.561411 -4.925927 -1.403314 0 VAL=3 M V30 11 C 6.660291 -4.131592 -0.270548 0 VAL=3 M V30 12 C 6.072484 -2.880703 -0.245337 0 VAL=3 M V30 13 Li 0.239785 -0.687580 0.606483 0 VAL=1 M V30 14 H 3.409805 0.144675 -2.115245 0 M V30 15 H 3.292169 -1.564388 -2.641969 0 M V30 16 H 4.905391 -0.725087 -0.384651 0 M V30 17 H 4.763591 -2.836650 -3.369241 0 M V30 18 H 5.798754 -5.066791 -3.402069 0 M V30 19 H 7.017755 -5.908140 -1.422558 0 M V30 20 H 7.194545 -4.493641 0.600718 0 M V30 21 H 6.137661 -2.255199 0.638029 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 2 5 M V30 5 1 4 13 M V30 6 1 5 6 M V30 7 1 5 14 M V30 8 1 5 15 M V30 9 1 6 7 M V30 10 1 6 16 M V30 11 1 7 8 M V30 12 1 7 12 M V30 13 1 8 9 M V30 14 1 8 17 M V30 15 1 9 10 M V30 16 1 9 18 M V30 17 1 10 11 M V30 18 1 10 19 M V30 19 1 11 12 M V30 20 1 11 20 M V30 21 1 12 21 M V30 END BOND M V30 END CTAB M END [\V3000]

20ae0fdb623ea76286e24ce5f69ce5d04058048cef646bdfc649acf397fe9490

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

[XYZ] 21 Li1 H8 C7 S1 N1 O3 O 1.503 -1.018 -1.983 S 2.062 -1.292 -0.658 O 1.318 -0.689 0.449 O 2.400 -2.705 -0.457 C 3.683 -0.418 -0.703 N 4.538 -1.035 -1.683 C 5.060 -2.304 -1.469 C 5.411 -2.764 -0.208 C 5.996 -4.005 -0.054 C 6.253 -4.800 -1.161 C 5.915 -4.339 -2.425 C 5.325 -3.101 -2.580 Li 3.851 -1.299 1.455 H 4.110 -0.481 0.292 H 3.502 0.618 -0.972 H 4.144 -0.936 -2.612 H 5.207 -2.158 0.677 H 6.253 -4.355 0.940 H 6.710 -5.775 -1.038 H 6.109 -4.955 -3.296 H 5.052 -2.736 -3.564[\XYZ]

[V2000] ChemNLP 3D 21 20 0 0 0 0 0 0 0 0999 V2000 1.5031 -1.0176 -1.9832 O 0 0 0 0 0 1 0 0 0 0 0 0 2.0618 -1.2916 -0.6577 S 0 0 0 0 0 4 0 0 0 0 0 0 1.3177 -0.6892 0.4494 O 0 0 0 0 0 1 0 0 0 0 0 0 2.3998 -2.7050 -0.4574 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6834 -0.4182 -0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 -1.0353 -1.6831 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 -2.3036 -1.4685 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4114 -2.7642 -0.2081 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9962 -4.0047 -0.0544 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2531 -4.8003 -1.1606 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9153 -4.3392 -2.4255 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3246 -3.1013 -2.5797 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8515 -1.2993 1.4546 Li 0 0 0 0 0 15 0 0 0 0 0 0 4.1103 -0.4805 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5025 0.6184 -0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1444 -0.9364 -2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2067 -2.1578 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2529 -4.3547 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7100 -5.7748 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1093 -4.9554 -3.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0515 -2.7358 -3.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 5 14 1 0 5 15 1 0 6 7 1 0 6 16 1 0 7 8 1 0 7 12 1 0 8 9 1 0 8 17 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 19 1 0 11 12 1 0 11 20 1 0 12 21 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 21 20 0 0 0 M V30 BEGIN ATOM M V30 1 O 1.503098 -1.017571 -1.983196 0 VAL=1 M V30 2 S 2.061834 -1.291605 -0.657651 0 VAL=4 M V30 3 O 1.317750 -0.689208 0.449361 0 VAL=1 M V30 4 O 2.399753 -2.704983 -0.457366 0 VAL=1 M V30 5 C 3.683357 -0.418194 -0.702657 0 M V30 6 N 4.538021 -1.035271 -1.683055 0 M V30 7 C 5.060455 -2.303605 -1.468513 0 VAL=3 M V30 8 C 5.411408 -2.764160 -0.208115 0 VAL=3 M V30 9 C 5.996250 -4.004668 -0.054374 0 VAL=3 M V30 10 C 6.253128 -4.800322 -1.160632 0 VAL=3 M V30 11 C 5.915334 -4.339201 -2.425500 0 VAL=3 M V30 12 C 5.324571 -3.101336 -2.579707 0 VAL=3 M V30 13 Li 3.851470 -1.299257 1.454590 0 VAL=-1 M V30 14 H 4.110271 -0.480529 0.291879 0 M V30 15 H 3.502481 0.618422 -0.971731 0 M V30 16 H 4.144376 -0.936448 -2.611975 0 M V30 17 H 5.206713 -2.157844 0.676746 0 M V30 18 H 6.252896 -4.354681 0.940374 0 M V30 19 H 6.709975 -5.774753 -1.038195 0 M V30 20 H 6.109270 -4.955367 -3.296432 0 M V30 21 H 5.051516 -2.735823 -3.563693 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 2 4 M V30 4 1 2 5 M V30 5 1 5 6 M V30 6 1 5 14 M V30 7 1 5 15 M V30 8 1 6 7 M V30 9 1 6 16 M V30 10 1 7 8 M V30 11 1 7 12 M V30 12 1 8 9 M V30 13 1 8 17 M V30 14 1 9 10 M V30 15 1 9 18 M V30 16 1 10 11 M V30 17 1 10 19 M V30 18 1 11 12 M V30 19 1 11 20 M V30 20 1 12 21 M V30 END BOND M V30 END CTAB M END [\V3000]

55f886f67abf92961cc4896ef623ae4cf6260e512c487034b81302e217198eee

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

[XYZ] 20 Li1 H11 C6 O2 C 2.434 -1.860 -0.596 C 2.300 -0.371 -0.282 C 3.037 0.522 -1.289 C 4.572 0.502 -1.164 C 5.118 1.674 -0.331 C 4.492 1.592 1.056 O 4.900 0.706 1.846 O 3.513 2.329 1.326 Li 3.137 0.811 2.245 H 1.921 -2.451 0.163 H 3.480 -2.168 -0.625 H 1.984 -2.078 -1.566 H 2.678 -0.188 0.748 H 1.237 -0.102 -0.294 H 2.681 1.553 -1.174 H 2.753 0.195 -2.294 H 5.017 0.545 -2.162 H 4.901 -0.435 -0.699 H 4.863 2.629 -0.797 H 6.204 1.586 -0.246[\XYZ]

[V2000] ChemNLP 3D 20 18 0 0 0 0 0 0 0 0999 V2000 2.4339 -1.8597 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2998 -0.3709 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 0.5223 -1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5722 0.5020 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1183 1.6741 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 1.5923 1.0562 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8999 0.7055 1.8460 O 0 0 0 0 0 1 0 0 0 0 0 0 3.5132 2.3295 1.3263 O 0 0 0 0 0 1 0 0 0 0 0 0 3.1370 0.8112 2.2449 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.9213 -2.4509 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4798 -2.1685 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 -2.0784 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -0.1877 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 -0.1018 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6809 1.5528 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 0.1955 -2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0170 0.5449 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9007 -0.4348 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8635 2.6290 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2038 1.5860 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 8 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 20 18 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.433919 -1.859704 -0.596473 0 M V30 2 C 2.299841 -0.370937 -0.281550 0 M V30 3 C 3.037156 0.522252 -1.288593 0 M V30 4 C 4.572151 0.501966 -1.163816 0 M V30 5 C 5.118329 1.674065 -0.331101 0 M V30 6 C 4.491762 1.592297 1.056169 0 VAL=3 M V30 7 O 4.899886 0.705514 1.845975 0 VAL=1 M V30 8 O 3.513202 2.329496 1.326325 0 VAL=1 M V30 9 Li 3.137020 0.811226 2.244930 0 VAL=-1 M V30 10 H 1.921263 -2.450915 0.163004 0 M V30 11 H 3.479818 -2.168460 -0.624704 0 M V30 12 H 1.983653 -2.078405 -1.565993 0 M V30 13 H 2.677660 -0.187694 0.748143 0 M V30 14 H 1.237280 -0.101795 -0.293673 0 M V30 15 H 2.680895 1.552794 -1.173851 0 M V30 16 H 2.752778 0.195460 -2.294455 0 M V30 17 H 5.016998 0.544890 -2.162362 0 M V30 18 H 4.900729 -0.434798 -0.698999 0 M V30 19 H 4.863476 2.629025 -0.796618 0 M V30 20 H 6.203783 1.586023 -0.246456 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 13 M V30 7 1 2 14 M V30 8 1 3 4 M V30 9 1 3 15 M V30 10 1 3 16 M V30 11 1 4 5 M V30 12 1 4 17 M V30 13 1 4 18 M V30 14 1 5 6 M V30 15 1 5 19 M V30 16 1 5 20 M V30 17 1 6 7 M V30 18 1 6 8 M V30 END BOND M V30 END CTAB M END [\V3000]

d2d022026741717bf9ed6b6f02928beff514d8c5db7bb38c34f56ab5d8da70ca

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

[XYZ] 20 Li1 H11 C6 O2 C 1.591 -1.433 -0.504 C 2.732 -0.486 -0.142 C 3.490 -0.013 -1.390 C 4.871 0.612 -1.135 C 4.843 1.948 -0.377 C 4.385 1.696 1.058 O 3.329 2.234 1.467 O 5.008 0.847 1.741 Li 3.255 0.500 2.095 H 0.919 -0.957 -1.218 H 1.019 -1.692 0.390 H 1.976 -2.351 -0.949 H 3.422 -0.999 0.555 H 2.303 0.378 0.398 H 2.863 0.699 -1.937 H 3.643 -0.881 -2.042 H 5.350 0.769 -2.107 H 5.496 -0.096 -0.577 H 4.173 2.666 -0.859 H 5.852 2.366 -0.357[\XYZ]

[V2000] ChemNLP 3D 20 18 0 0 0 0 0 0 0 0999 V2000 1.5908 -1.4328 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7318 -0.4858 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 -0.0128 -1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 0.6119 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8425 1.9484 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3847 1.6963 1.0577 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3291 2.2337 1.4668 O 0 0 0 0 0 1 0 0 0 0 0 0 5.0081 0.8472 1.7408 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2548 0.5001 2.0946 Li 0 0 0 0 0 15 0 0 0 0 0 0 0.9185 -0.9569 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0193 -1.6920 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 -2.3515 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4217 -0.9990 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 0.3781 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 0.6994 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6430 -0.8812 -2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3495 0.7689 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4960 -0.0962 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1729 2.6662 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8522 2.3661 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 8 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 20 18 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.590803 -1.432775 -0.503838 0 M V30 2 C 2.731796 -0.485778 -0.141937 0 M V30 3 C 3.490371 -0.012808 -1.389933 0 M V30 4 C 4.871103 0.611921 -1.135422 0 M V30 5 C 4.842536 1.948407 -0.376977 0 M V30 6 C 4.384654 1.696300 1.057659 0 VAL=3 M V30 7 O 3.329148 2.233657 1.466841 0 VAL=1 M V30 8 O 5.008104 0.847177 1.740832 0 VAL=1 M V30 9 Li 3.254751 0.500070 2.094641 0 VAL=-1 M V30 10 H 0.918538 -0.956862 -1.218485 0 M V30 11 H 1.019303 -1.692034 0.389621 0 M V30 12 H 1.975764 -2.351461 -0.948734 0 M V30 13 H 3.421666 -0.999036 0.554576 0 M V30 14 H 2.303121 0.378132 0.397507 0 M V30 15 H 2.863150 0.699371 -1.937340 0 M V30 16 H 3.643030 -0.881201 -2.041542 0 M V30 17 H 5.349507 0.768888 -2.106939 0 M V30 18 H 5.496016 -0.096191 -0.577179 0 M V30 19 H 4.172902 2.666201 -0.858559 0 M V30 20 H 5.852231 2.366088 -0.356947 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 13 M V30 7 1 2 14 M V30 8 1 3 4 M V30 9 1 3 15 M V30 10 1 3 16 M V30 11 1 4 5 M V30 12 1 4 17 M V30 13 1 4 18 M V30 14 1 5 6 M V30 15 1 5 19 M V30 16 1 5 20 M V30 17 1 6 7 M V30 18 1 6 8 M V30 END BOND M V30 END CTAB M END [\V3000]

e02768c4d007841733e3ef9874d989587ecca8ae15c8b3ac371cb68612756444

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

[XYZ] 20 Li1 H11 C6 O2 C 1.560 -1.014 -0.305 C 3.081 -1.092 -0.172 C 3.838 -0.341 -1.274 C 3.814 1.189 -1.127 C 4.961 1.751 -0.280 C 4.743 1.555 1.249 O 5.692 1.227 1.941 O 3.546 1.767 1.649 Li 2.268 0.864 1.130 H 1.202 0.006 -0.066 H 1.086 -1.711 0.390 H 1.234 -1.259 -1.316 H 3.381 -2.143 -0.189 H 3.359 -0.679 0.819 H 3.403 -0.615 -2.242 H 4.878 -0.685 -1.281 H 2.848 1.493 -0.664 H 3.846 1.638 -2.122 H 5.041 2.829 -0.456 H 5.912 1.292 -0.562[\XYZ]

[V2000] ChemNLP 3D 20 19 0 0 0 0 0 0 0 0999 V2000 1.5603 -1.0138 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0805 -1.0917 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8380 -0.3414 -1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8135 1.1887 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9608 1.7508 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7434 1.5552 1.2487 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6921 1.2272 1.9415 O 0 0 0 0 0 1 0 0 0 0 0 0 3.5463 1.7669 1.6492 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 0.8643 1.1305 Li 0 0 0 0 0 1 0 0 0 0 0 0 1.2017 0.0062 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0861 -1.7107 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -1.2590 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 -2.1432 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 -0.6795 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 -0.6147 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8783 -0.6847 -1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8481 1.4930 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8462 1.6382 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0411 2.8287 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9119 1.2917 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 8 1 0 8 9 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 20 19 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.560304 -1.013806 -0.305060 0 M V30 2 C 3.080532 -1.091652 -0.171890 0 M V30 3 C 3.837984 -0.341363 -1.274375 0 M V30 4 C 3.813506 1.188687 -1.126603 0 M V30 5 C 4.960796 1.750770 -0.280113 0 M V30 6 C 4.743391 1.555201 1.248729 0 VAL=3 M V30 7 O 5.692094 1.227176 1.941488 0 VAL=1 M V30 8 O 3.546300 1.766852 1.649212 0 M V30 9 Li 2.268359 0.864309 1.130477 0 VAL=1 M V30 10 H 1.201669 0.006157 -0.066480 0 M V30 11 H 1.086094 -1.710693 0.389778 0 M V30 12 H 1.234387 -1.258981 -1.316118 0 M V30 13 H 3.381309 -2.143196 -0.188948 0 M V30 14 H 3.358571 -0.679498 0.819090 0 M V30 15 H 3.403096 -0.614734 -2.242452 0 M V30 16 H 4.878257 -0.684724 -1.281054 0 M V30 17 H 2.848050 1.493046 -0.664285 0 M V30 18 H 3.846221 1.638202 -2.122352 0 M V30 19 H 5.041121 2.828656 -0.455590 0 M V30 20 H 5.911901 1.291722 -0.562320 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 13 M V30 7 1 2 14 M V30 8 1 3 4 M V30 9 1 3 15 M V30 10 1 3 16 M V30 11 1 4 5 M V30 12 1 4 17 M V30 13 1 4 18 M V30 14 1 5 6 M V30 15 1 5 19 M V30 16 1 5 20 M V30 17 1 6 7 M V30 18 1 6 8 M V30 19 1 8 9 M V30 END BOND M V30 END CTAB M END [\V3000]

0c18beabe501e8e67d7f4fb0902097dafde3cd6956e6eb912b16cd6cb4b4bd36

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

[XYZ] 20 Li1 H11 C6 O2 C 1.297 0.058 -1.043 C 2.595 0.379 -1.784 C 3.741 -0.600 -1.481 C 4.292 -0.465 -0.060 C 5.111 0.817 0.135 C 4.838 1.541 1.485 O 3.609 1.504 1.855 O 5.765 2.080 2.069 Li 2.257 0.592 1.636 H 0.496 0.712 -1.385 H 1.418 0.216 0.053 H 1.000 -0.983 -1.206 H 2.903 1.405 -1.535 H 2.391 0.352 -2.858 H 4.552 -0.412 -2.189 H 3.394 -1.624 -1.648 H 4.910 -1.341 0.175 H 3.429 -0.481 0.649 H 4.864 1.544 -0.644 H 6.181 0.600 0.055[\XYZ]

[V2000] ChemNLP 3D 20 19 0 0 0 0 0 0 0 0999 V2000 1.2968 0.0576 -1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 0.3786 -1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7407 -0.5996 -1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -0.4647 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1111 0.8173 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 1.5409 1.4851 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6088 1.5039 1.8546 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7648 2.0801 2.0692 O 0 0 0 0 0 1 0 0 0 0 0 0 2.2567 0.5921 1.6358 Li 0 0 0 0 0 1 0 0 0 0 0 0 0.4958 0.7119 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 0.2161 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9996 -0.9826 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 1.4052 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 0.3524 -2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5524 -0.4122 -2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3935 -1.6243 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9102 -1.3414 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4290 -0.4811 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8637 1.5444 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1813 0.5999 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 3 1 0 2 13 1 0 2 14 1 0 3 4 1 0 3 15 1 0 3 16 1 0 4 5 1 0 4 17 1 0 4 18 1 0 5 6 1 0 5 19 1 0 5 20 1 0 6 7 1 0 6 8 1 0 7 9 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 20 19 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.296822 0.057574 -1.042925 0 M V30 2 C 2.595023 0.378560 -1.784114 0 M V30 3 C 3.740711 -0.599604 -1.481146 0 M V30 4 C 4.291718 -0.464678 -0.059680 0 M V30 5 C 5.111075 0.817303 0.134916 0 M V30 6 C 4.837517 1.540946 1.485132 0 VAL=3 M V30 7 O 3.608831 1.503874 1.854646 0 M V30 8 O 5.764821 2.080065 2.069237 0 VAL=1 M V30 9 Li 2.256747 0.592136 1.635800 0 VAL=1 M V30 10 H 0.495843 0.711893 -1.384925 0 M V30 11 H 1.418388 0.216131 0.052904 0 M V30 12 H 0.999558 -0.982554 -1.206262 0 M V30 13 H 2.903383 1.405176 -1.534641 0 M V30 14 H 2.391045 0.352409 -2.858173 0 M V30 15 H 4.552448 -0.412184 -2.189385 0 M V30 16 H 3.393510 -1.624327 -1.647865 0 M V30 17 H 4.910190 -1.341429 0.175095 0 M V30 18 H 3.429031 -0.481058 0.649416 0 M V30 19 H 4.863676 1.544362 -0.644431 0 M V30 20 H 6.181289 0.599935 0.055305 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 10 M V30 3 1 1 11 M V30 4 1 1 12 M V30 5 1 2 3 M V30 6 1 2 13 M V30 7 1 2 14 M V30 8 1 3 4 M V30 9 1 3 15 M V30 10 1 3 16 M V30 11 1 4 5 M V30 12 1 4 17 M V30 13 1 4 18 M V30 14 1 5 6 M V30 15 1 5 19 M V30 16 1 5 20 M V30 17 1 6 7 M V30 18 1 6 8 M V30 19 1 7 9 M V30 END BOND M V30 END CTAB M END [\V3000]

81b181c5137b1220d3eaa51f9391da5d0855a9e5c4dcc9f128a24c48a7c99c40

OP1O[K]O1.[H]C([H])OC([H])([H])C1([H])OC([H])(N2C([H])C(C([H])([H])[H])C(O)N([H])C2O)C([H])([H])C1([H])NNN.[K]

[XYZ] 40 K2 P1 H14 C11 N5 O7 C 9.520 2.002 -1.330 C 8.131 1.488 -1.100 C 7.178 2.223 -0.503 N 5.860 1.800 -0.390 C 4.755 2.738 -0.066 C 5.098 3.825 0.965 C 5.492 5.018 0.089 N 5.205 6.342 0.654 N 5.917 7.208 0.181 N 6.560 8.052 -0.205 C 4.666 4.801 -1.198 C 5.477 5.225 -2.438 O 4.810 4.773 -3.585 C 5.593 4.918 -4.797 P 7.062 3.655 -4.956 O 6.494 2.545 -5.837 O 8.194 4.523 -5.532 O 7.370 3.195 -3.496 O 4.386 3.411 -1.242 C 5.437 0.701 -1.134 O 4.274 0.477 -1.418 N 6.448 -0.159 -1.471 C 7.809 0.151 -1.587 O 8.586 -0.662 -2.035 K 8.583 5.358 -3.255 K 4.957 2.080 -3.768 H 9.539 3.112 -1.248 H 9.862 1.715 -2.333 H 10.222 1.587 -0.598 H 7.401 3.191 -0.067 H 3.916 2.115 0.271 H 5.898 3.540 1.650 H 4.208 4.073 1.562 H 6.565 4.975 -0.156 H 3.703 5.351 -1.172 H 6.481 4.755 -2.343 H 5.597 6.326 -2.428 H 5.944 5.974 -4.860 H 4.868 4.748 -5.597 H 6.153 -1.051 -1.863[\XYZ]

[V2000] ChemNLP 3D 40 40 0 0 0 0 0 0 0 0999 V2000 9.5202 2.0025 -1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1315 1.4885 -1.0995 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1779 2.2232 -0.5028 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8604 1.8001 -0.3899 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7553 2.7382 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0984 3.8248 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4919 5.0180 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2054 6.3422 0.6544 N 0 0 0 0 0 2 0 0 0 0 0 0 5.9173 7.2082 0.1811 N 0 0 0 0 0 2 0 0 0 0 0 0 6.5598 8.0518 -0.2055 N 0 0 0 0 0 1 0 0 0 0 0 0 4.6662 4.8015 -1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4773 5.2250 -2.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8104 4.7734 -3.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5927 4.9183 -4.7968 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0624 3.6551 -4.9560 P 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 2.5453 -5.8373 O 0 0 0 0 0 1 0 0 0 0 0 0 8.1939 4.5227 -5.5323 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3699 3.1947 -3.4961 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3859 3.4110 -1.2425 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 0.7015 -1.1336 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2742 0.4772 -1.4182 O 0 0 0 0 0 1 0 0 0 0 0 0 6.4482 -0.1591 -1.4711 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 0.1515 -1.5874 C 0 0 0 0 0 3 0 0 0 0 0 0 8.5862 -0.6617 -2.0350 O 0 0 0 0 0 1 0 0 0 0 0 0 8.5832 5.3578 -3.2546 K 0 0 0 0 0 2 0 0 0 0 0 0 4.9566 2.0796 -3.7677 K 0 0 0 0 0 15 0 0 0 0 0 0 9.5395 3.1121 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8619 1.7147 -2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2216 1.5875 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4010 3.1911 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 2.1149 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8977 3.5400 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2077 4.0735 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5647 4.9751 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 5.3512 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4807 4.7549 -2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5970 6.3259 -2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9440 5.9744 -4.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8680 4.7480 -5.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1532 -1.0505 -1.8627 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 23 1 0 3 4 1 0 3 30 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 19 1 0 5 31 1 0 6 7 1 0 6 32 1 0 6 33 1 0 7 8 1 0 7 11 1 0 7 34 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 19 1 0 11 35 1 0 12 13 1 0 12 36 1 0 12 37 1 0 13 14 1 0 14 38 1 0 14 39 1 0 15 16 1 0 15 17 1 0 15 18 1 0 17 25 1 0 18 25 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 40 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 40 0 0 0 M V30 BEGIN ATOM M V30 1 C 9.520227 2.002499 -1.330021 0 M V30 2 C 8.131458 1.488478 -1.099547 0 VAL=3 M V30 3 C 7.177858 2.223242 -0.502796 0 VAL=3 M V30 4 N 5.860424 1.800090 -0.389938 0 M V30 5 C 4.755297 2.738229 -0.066384 0 M V30 6 C 5.098373 3.824790 0.964558 0 M V30 7 C 5.491877 5.018033 0.088896 0 M V30 8 N 5.205426 6.342249 0.654409 0 VAL=2 M V30 9 N 5.917325 7.208224 0.181135 0 VAL=2 M V30 10 N 6.559763 8.051755 -0.205486 0 VAL=1 M V30 11 C 4.666232 4.801470 -1.197723 0 M V30 12 C 5.477286 5.225020 -2.438098 0 M V30 13 O 4.810428 4.773378 -3.585166 0 M V30 14 C 5.592661 4.918299 -4.796779 0 VAL=3 M V30 15 P 7.062403 3.655135 -4.955955 0 M V30 16 O 6.494164 2.545294 -5.837302 0 VAL=1 M V30 17 O 8.193911 4.522667 -5.532262 0 M V30 18 O 7.369896 3.194747 -3.496109 0 M V30 19 O 4.385929 3.410997 -1.242463 0 M V30 20 C 5.437058 0.701495 -1.133645 0 VAL=3 M V30 21 O 4.274229 0.477217 -1.418160 0 VAL=1 M V30 22 N 6.448241 -0.159073 -1.471119 0 M V30 23 C 7.808647 0.151486 -1.587394 0 VAL=3 M V30 24 O 8.586235 -0.661695 -2.035035 0 VAL=1 M V30 25 K 8.583185 5.357752 -3.254624 0 VAL=2 M V30 26 K 4.956595 2.079633 -3.767733 0 VAL=-1 M V30 27 H 9.539459 3.112091 -1.247852 0 M V30 28 H 9.861879 1.714678 -2.332587 0 M V30 29 H 10.221647 1.587462 -0.597870 0 M V30 30 H 7.400996 3.191079 -0.067031 0 M V30 31 H 3.916156 2.114944 0.270711 0 M V30 32 H 5.897678 3.540015 1.649937 0 M V30 33 H 4.207708 4.073457 1.562106 0 M V30 34 H 6.564696 4.975119 -0.156178 0 M V30 35 H 3.702726 5.351226 -1.172393 0 M V30 36 H 6.480686 4.754874 -2.342719 0 M V30 37 H 5.596956 6.325868 -2.427531 0 M V30 38 H 5.944021 5.974402 -4.860234 0 M V30 39 H 4.867966 4.748005 -5.596716 0 M V30 40 H 6.153198 -1.050534 -1.862702 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 23 M V30 7 1 3 4 M V30 8 1 3 30 M V30 9 1 4 5 M V30 10 1 4 20 M V30 11 1 5 6 M V30 12 1 5 19 M V30 13 1 5 31 M V30 14 1 6 7 M V30 15 1 6 32 M V30 16 1 6 33 M V30 17 1 7 8 M V30 18 1 7 11 M V30 19 1 7 34 M V30 20 1 8 9 M V30 21 1 9 10 M V30 22 1 11 12 M V30 23 1 11 19 M V30 24 1 11 35 M V30 25 1 12 13 M V30 26 1 12 36 M V30 27 1 12 37 M V30 28 1 13 14 M V30 29 1 14 38 M V30 30 1 14 39 M V30 31 1 15 16 M V30 32 1 15 17 M V30 33 1 15 18 M V30 34 1 17 25 M V30 35 1 18 25 M V30 36 1 20 21 M V30 37 1 20 22 M V30 38 1 22 23 M V30 39 1 22 40 M V30 40 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

7aac37ec9be0a09b11f14e9b7938576ce1c728d8d9a36cf5ce9979eeab46c687

[H]C1C(C([H])([H])[H])C(O)N([H])C(O)N1C1([H])OC([H])(C([H])([H])O([K]OP(O)O[K])C([H])[H])C([H])(NNN)C1([H])[H]

[XYZ] 40 K2 P1 H14 C11 N5 O7 C 4.692 0.211 -3.313 C 5.485 0.379 -2.042 C 5.344 1.467 -1.263 N 6.091 1.673 -0.138 C 5.890 2.911 0.688 C 7.210 3.645 0.958 C 7.379 4.390 -0.367 N 8.258 5.554 -0.329 N 7.761 6.647 -0.195 N 7.463 7.734 -0.141 C 5.922 4.747 -0.748 C 5.649 4.725 -2.268 O 6.795 4.229 -2.917 C 6.722 3.983 -4.338 P 5.666 5.223 -5.397 O 5.532 4.453 -6.702 O 4.333 5.324 -4.636 O 6.524 6.480 -5.391 O 5.112 3.813 -0.036 C 6.894 0.675 0.388 O 7.433 0.774 1.466 N 7.021 -0.432 -0.414 C 6.425 -0.663 -1.656 O 6.683 -1.662 -2.288 K 4.084 2.890 -5.114 K 7.498 6.521 -3.263 H 3.742 0.758 -3.251 H 4.493 -0.847 -3.498 H 5.258 0.610 -4.171 H 4.622 2.240 -1.504 H 5.346 2.616 1.596 H 8.041 2.983 1.176 H 7.071 4.341 1.783 H 7.830 3.701 -1.091 H 5.660 5.753 -0.360 H 5.429 5.759 -2.602 H 4.755 4.096 -2.485 H 6.384 2.927 -4.489 H 7.768 4.060 -4.672 H 7.619 -1.172 -0.058[\XYZ]

[V2000] ChemNLP 3D 40 41 0 0 0 0 0 0 0 0999 V2000 4.6919 0.2113 -3.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4852 0.3786 -2.0420 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3444 1.4669 -1.2635 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0909 1.6728 -0.1383 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 2.9108 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2105 3.6449 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3791 4.3903 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2575 5.5540 -0.3287 N 0 0 0 0 0 2 0 0 0 0 0 0 7.7609 6.6472 -0.1949 N 0 0 0 0 0 2 0 0 0 0 0 0 7.4626 7.7341 -0.1414 N 0 0 0 0 0 1 0 0 0 0 0 0 5.9217 4.7470 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 4.7251 -2.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7946 4.2286 -2.9169 O 0 0 0 0 0 3 0 0 0 0 0 0 6.7219 3.9832 -4.3384 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6660 5.2229 -5.3966 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5324 4.4530 -6.7016 O 0 0 0 0 0 1 0 0 0 0 0 0 4.3329 5.3244 -4.6358 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5237 6.4804 -5.3911 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1119 3.8134 -0.0359 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8937 0.6750 0.3884 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4335 0.7741 1.4657 O 0 0 0 0 0 1 0 0 0 0 0 0 7.0214 -0.4321 -0.4144 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4253 -0.6634 -1.6555 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6832 -1.6620 -2.2877 O 0 0 0 0 0 1 0 0 0 0 0 0 4.0839 2.8901 -5.1144 K 0 0 0 0 0 1 0 0 0 0 0 0 7.4978 6.5209 -3.2625 K 0 0 0 0 0 2 0 0 0 0 0 0 3.7417 0.7584 -3.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 -0.8471 -3.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 0.6097 -4.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6218 2.2401 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 2.6156 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0412 2.9827 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0711 4.3406 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8303 3.7008 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6595 5.7527 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 5.7591 -2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7551 4.0958 -2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3842 2.9273 -4.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7680 4.0603 -4.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6188 -1.1716 -0.0578 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 23 1 0 3 4 1 0 3 30 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 19 1 0 5 31 1 0 6 7 1 0 6 32 1 0 6 33 1 0 7 8 1 0 7 11 1 0 7 34 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 19 1 0 11 35 1 0 12 13 1 0 12 36 1 0 12 37 1 0 13 14 1 0 13 26 1 0 14 38 1 0 14 39 1 0 15 16 1 0 15 17 1 0 15 18 1 0 17 25 1 0 18 26 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 40 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 41 0 0 0 M V30 BEGIN ATOM M V30 1 C 4.691941 0.211315 -3.312546 0 M V30 2 C 5.485153 0.378644 -2.042035 0 VAL=3 M V30 3 C 5.344375 1.466940 -1.263460 0 VAL=3 M V30 4 N 6.090857 1.672845 -0.138284 0 M V30 5 C 5.889592 2.910791 0.687816 0 M V30 6 C 7.210491 3.644896 0.957664 0 M V30 7 C 7.379063 4.390269 -0.366582 0 M V30 8 N 8.257518 5.553967 -0.328725 0 VAL=2 M V30 9 N 7.760915 6.647208 -0.194891 0 VAL=2 M V30 10 N 7.462568 7.734059 -0.141368 0 VAL=1 M V30 11 C 5.921676 4.747048 -0.747659 0 M V30 12 C 5.648938 4.725101 -2.267839 0 M V30 13 O 6.794643 4.228587 -2.916947 0 VAL=3 M V30 14 C 6.721893 3.983154 -4.338387 0 VAL=3 M V30 15 P 5.665993 5.222903 -5.396611 0 M V30 16 O 5.532360 4.452982 -6.701605 0 VAL=1 M V30 17 O 4.332918 5.324443 -4.635816 0 M V30 18 O 6.523724 6.480429 -5.391128 0 M V30 19 O 5.111870 3.813394 -0.035893 0 M V30 20 C 6.893714 0.674952 0.388379 0 VAL=3 M V30 21 O 7.433469 0.774070 1.465702 0 VAL=1 M V30 22 N 7.021376 -0.432140 -0.414421 0 M V30 23 C 6.425253 -0.663432 -1.655504 0 VAL=3 M V30 24 O 6.683153 -1.662039 -2.287686 0 VAL=1 M V30 25 K 4.083924 2.890080 -5.114369 0 VAL=1 M V30 26 K 7.497751 6.520946 -3.262544 0 VAL=2 M V30 27 H 3.741652 0.758436 -3.251064 0 M V30 28 H 4.492800 -0.847081 -3.497925 0 M V30 29 H 5.257931 0.609725 -4.170764 0 M V30 30 H 4.621752 2.240066 -1.504375 0 M V30 31 H 5.345976 2.615604 1.595753 0 M V30 32 H 8.041219 2.982747 1.176253 0 M V30 33 H 7.071087 4.340573 1.783159 0 M V30 34 H 7.830275 3.700782 -1.091450 0 M V30 35 H 5.659534 5.752732 -0.360038 0 M V30 36 H 5.429210 5.759090 -2.601604 0 M V30 37 H 4.755086 4.095840 -2.485148 0 M V30 38 H 6.384156 2.927261 -4.489121 0 M V30 39 H 7.767967 4.060311 -4.672305 0 M V30 40 H 7.618832 -1.171610 -0.057831 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 23 M V30 7 1 3 4 M V30 8 1 3 30 M V30 9 1 4 5 M V30 10 1 4 20 M V30 11 1 5 6 M V30 12 1 5 19 M V30 13 1 5 31 M V30 14 1 6 7 M V30 15 1 6 32 M V30 16 1 6 33 M V30 17 1 7 8 M V30 18 1 7 11 M V30 19 1 7 34 M V30 20 1 8 9 M V30 21 1 9 10 M V30 22 1 11 12 M V30 23 1 11 19 M V30 24 1 11 35 M V30 25 1 12 13 M V30 26 1 12 36 M V30 27 1 12 37 M V30 28 1 13 14 M V30 29 1 13 26 M V30 30 1 14 38 M V30 31 1 14 39 M V30 32 1 15 16 M V30 33 1 15 17 M V30 34 1 15 18 M V30 35 1 17 25 M V30 36 1 18 26 M V30 37 1 20 21 M V30 38 1 20 22 M V30 39 1 22 23 M V30 40 1 22 40 M V30 41 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

e24f1e9c5f32aead29113fcb7494999851c4992a8ab8985add5793a8ad0bdd04

OP1O[K]O1.[H]C([H])OC([H])([H])C1([H])OC([H])(N2C([H])C(C([H])([H])[H])C(O)N([H])C2O[K])C([H])([H])C1([H])NNN

[XYZ] 40 K2 P1 H14 C11 N5 O7 C 7.641 -1.779 -0.209 C 7.245 -0.475 0.415 C 6.672 0.517 -0.291 N 6.393 1.734 0.293 C 5.882 2.847 -0.494 C 7.018 3.599 -1.209 C 6.242 4.278 -2.330 N 5.779 5.599 -1.847 N 6.636 6.456 -1.839 N 7.317 7.349 -1.754 C 5.011 3.371 -2.561 C 5.079 2.632 -3.921 O 5.615 3.472 -4.904 C 4.664 4.285 -5.627 P 5.548 5.420 -6.957 O 5.143 4.872 -8.299 O 4.972 6.787 -6.531 O 7.029 5.323 -6.555 O 5.031 2.406 -1.506 C 6.825 2.067 1.562 O 6.791 3.235 1.949 N 7.276 1.027 2.305 C 7.514 -0.284 1.837 O 7.918 -1.130 2.597 K 6.250 5.604 1.001 K 6.373 6.477 -4.582 H 8.528 -1.645 -0.833 H 6.845 -2.194 -0.824 H 7.898 -2.500 0.569 H 6.409 0.442 -1.339 H 5.329 3.523 0.207 H 7.752 2.887 -1.603 H 7.526 4.316 -0.551 H 6.828 4.430 -3.250 H 4.080 3.961 -2.480 H 4.079 2.270 -4.199 H 5.752 1.773 -3.809 H 4.157 4.969 -4.896 H 3.903 3.629 -6.082 H 7.527 1.225 3.270[\XYZ]

[V2000] ChemNLP 3D 40 41 0 0 0 0 0 0 0 0999 V2000 7.6415 -1.7791 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2445 -0.4746 0.4153 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6723 0.5167 -0.2907 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3932 1.7343 0.2931 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8818 2.8469 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0183 3.5987 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2422 4.2778 -2.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 5.5992 -1.8473 N 0 0 0 0 0 2 0 0 0 0 0 0 6.6361 6.4563 -1.8389 N 0 0 0 0 0 2 0 0 0 0 0 0 7.3166 7.3489 -1.7540 N 0 0 0 0 0 1 0 0 0 0 0 0 5.0106 3.3707 -2.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0788 2.6322 -3.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6153 3.4720 -4.9036 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6642 4.2853 -5.6274 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5480 5.4205 -6.9566 P 0 0 0 0 0 0 0 0 0 0 0 0 5.1432 4.8723 -8.2988 O 0 0 0 0 0 1 0 0 0 0 0 0 4.9716 6.7870 -6.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0290 5.3234 -6.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0312 2.4057 -1.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8254 2.0672 1.5624 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7908 3.2355 1.9491 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 1.0271 2.3052 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5142 -0.2837 1.8366 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9181 -1.1299 2.5972 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2500 5.6043 1.0005 K 0 0 0 0 0 1 0 0 0 0 0 0 6.3729 6.4767 -4.5815 K 0 0 0 0 0 2 0 0 0 0 0 0 8.5278 -1.6452 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8449 -2.1943 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8975 -2.4997 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4093 0.4424 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3290 3.5232 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.8866 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5260 4.3161 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8280 4.4299 -3.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0802 3.9615 -2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0790 2.2701 -4.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7516 1.7726 -3.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1567 4.9693 -4.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9027 3.6289 -6.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5272 1.2246 3.2703 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 23 1 0 3 4 1 0 3 30 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 19 1 0 5 31 1 0 6 7 1 0 6 32 1 0 6 33 1 0 7 8 1 0 7 11 1 0 7 34 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 19 1 0 11 35 1 0 12 13 1 0 12 36 1 0 12 37 1 0 13 14 1 0 14 38 1 0 14 39 1 0 15 16 1 0 15 17 1 0 15 18 1 0 17 26 1 0 18 26 1 0 20 21 1 0 20 22 1 0 21 25 1 0 22 23 1 0 22 40 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 41 0 0 0 M V30 BEGIN ATOM M V30 1 C 7.641493 -1.779080 -0.208639 0 M V30 2 C 7.244503 -0.474584 0.415333 0 VAL=3 M V30 3 C 6.672265 0.516663 -0.290742 0 VAL=3 M V30 4 N 6.393185 1.734328 0.293134 0 M V30 5 C 5.881765 2.846897 -0.493943 0 M V30 6 C 7.018288 3.598666 -1.208513 0 M V30 7 C 6.242219 4.277817 -2.329732 0 M V30 8 N 5.779240 5.599244 -1.847311 0 VAL=2 M V30 9 N 6.636063 6.456279 -1.838862 0 VAL=2 M V30 10 N 7.316632 7.348901 -1.753975 0 VAL=1 M V30 11 C 5.010553 3.370721 -2.561357 0 M V30 12 C 5.078828 2.632186 -3.921004 0 M V30 13 O 5.615256 3.471965 -4.903600 0 M V30 14 C 4.664219 4.285329 -5.627367 0 VAL=3 M V30 15 P 5.548015 5.420485 -6.956649 0 M V30 16 O 5.143158 4.872344 -8.298758 0 VAL=1 M V30 17 O 4.971575 6.786974 -6.531249 0 M V30 18 O 7.028983 5.323446 -6.554749 0 M V30 19 O 5.031239 2.405666 -1.506305 0 M V30 20 C 6.825382 2.067183 1.562368 0 VAL=3 M V30 21 O 6.790798 3.235492 1.949105 0 M V30 22 N 7.276272 1.027142 2.305225 0 M V30 23 C 7.514194 -0.283716 1.836621 0 VAL=3 M V30 24 O 7.918081 -1.129923 2.597208 0 VAL=1 M V30 25 K 6.250042 5.604295 1.000547 0 VAL=1 M V30 26 K 6.372881 6.476691 -4.581527 0 VAL=2 M V30 27 H 8.527848 -1.645172 -0.832577 0 M V30 28 H 6.844910 -2.194344 -0.823687 0 M V30 29 H 7.897528 -2.499732 0.569094 0 M V30 30 H 6.409330 0.442382 -1.338978 0 M V30 31 H 5.329013 3.523197 0.207355 0 M V30 32 H 7.752150 2.886606 -1.603040 0 M V30 33 H 7.525964 4.316133 -0.550815 0 M V30 34 H 6.828027 4.429934 -3.249579 0 M V30 35 H 4.080157 3.961480 -2.479676 0 M V30 36 H 4.078976 2.270121 -4.198849 0 M V30 37 H 5.751586 1.772625 -3.809266 0 M V30 38 H 4.156719 4.969271 -4.896468 0 M V30 39 H 3.902740 3.628862 -6.082267 0 M V30 40 H 7.527164 1.224573 3.270296 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 23 M V30 7 1 3 4 M V30 8 1 3 30 M V30 9 1 4 5 M V30 10 1 4 20 M V30 11 1 5 6 M V30 12 1 5 19 M V30 13 1 5 31 M V30 14 1 6 7 M V30 15 1 6 32 M V30 16 1 6 33 M V30 17 1 7 8 M V30 18 1 7 11 M V30 19 1 7 34 M V30 20 1 8 9 M V30 21 1 9 10 M V30 22 1 11 12 M V30 23 1 11 19 M V30 24 1 11 35 M V30 25 1 12 13 M V30 26 1 12 36 M V30 27 1 12 37 M V30 28 1 13 14 M V30 29 1 14 38 M V30 30 1 14 39 M V30 31 1 15 16 M V30 32 1 15 17 M V30 33 1 15 18 M V30 34 1 17 26 M V30 35 1 18 26 M V30 36 1 20 21 M V30 37 1 20 22 M V30 38 1 21 25 M V30 39 1 22 23 M V30 40 1 22 40 M V30 41 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

f350e1b7f296db11bf2d5d88f3797c39453adcef4539a56a1257315c0394bcb6

OP1O[K]O1.[H]C([H])OC([H])([H])C1([H])OC([H])(N2C([H])C(C([H])([H])[H])C(O)N([H])C2O)C([H])([H])C1([H])NNN[K]

[XYZ] 40 K2 P1 H14 C11 N5 O7 C 7.918 -0.117 -2.218 C 7.361 0.552 -0.992 C 6.321 1.402 -1.076 N 5.880 2.136 -0.009 C 4.768 3.130 -0.177 C 5.291 4.523 0.176 C 5.882 4.969 -1.163 N 5.978 6.431 -1.209 N 6.843 6.898 -0.511 N 7.591 7.444 0.132 C 4.894 4.373 -2.178 C 5.515 3.924 -3.502 O 5.717 5.035 -4.309 C 6.466 4.752 -5.509 P 5.749 3.480 -6.796 O 7.070 2.938 -7.385 O 5.082 2.385 -5.932 O 4.858 4.270 -7.713 O 4.376 3.210 -1.503 C 6.460 2.023 1.246 O 6.153 2.744 2.181 N 7.418 1.061 1.341 C 7.963 0.287 0.305 O 8.824 -0.526 0.545 K 6.169 6.451 1.982 K 7.317 1.917 -5.182 H 7.112 -0.490 -2.862 H 8.566 -0.948 -1.939 H 8.518 0.611 -2.793 H 5.773 1.546 -2.003 H 3.924 2.783 0.437 H 6.038 4.526 0.967 H 4.459 5.185 0.467 H 6.889 4.532 -1.300 H 4.057 5.068 -2.368 H 4.828 3.186 -3.964 H 6.490 3.401 -3.290 H 7.493 4.404 -5.187 H 6.590 5.724 -5.995 H 7.847 0.946 2.257[\XYZ]

[V2000] ChemNLP 3D 40 41 0 0 0 0 0 0 0 0999 V2000 7.9184 -0.1165 -2.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3611 0.5516 -0.9922 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3215 1.4016 -1.0756 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8801 2.1363 -0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7684 3.1303 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2914 4.5233 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8823 4.9693 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9783 6.4307 -1.2089 N 0 0 0 0 0 2 0 0 0 0 0 0 6.8432 6.8979 -0.5108 N 0 0 0 0 0 2 0 0 0 0 0 0 7.5912 7.4437 0.1323 N 0 0 0 0 0 2 0 0 0 0 0 0 4.8942 4.3734 -2.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5145 3.9240 -3.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7166 5.0348 -4.3086 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4662 4.7517 -5.5091 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7495 3.4803 -6.7957 P 0 0 0 0 0 0 0 0 0 0 0 0 7.0699 2.9376 -7.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0818 2.3846 -5.9319 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8576 4.2700 -7.7129 O 0 0 0 0 0 1 0 0 0 0 0 0 4.3761 3.2103 -1.5031 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4597 2.0228 1.2456 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1529 2.7436 2.1810 O 0 0 0 0 0 1 0 0 0 0 0 0 7.4176 1.0609 1.3407 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9635 0.2867 0.3050 C 0 0 0 0 0 3 0 0 0 0 0 0 8.8236 -0.5257 0.5452 O 0 0 0 0 0 1 0 0 0 0 0 0 6.1690 6.4508 1.9823 K 0 0 0 0 0 1 0 0 0 0 0 0 7.3166 1.9173 -5.1821 K 0 0 0 0 0 2 0 0 0 0 0 0 7.1123 -0.4900 -2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5664 -0.9484 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5183 0.6113 -2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7734 1.5457 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 2.7831 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0377 4.5262 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4589 5.1850 0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8888 4.5319 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0566 5.0676 -2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8275 3.1862 -3.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4902 3.4008 -3.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4926 4.4036 -5.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5901 5.7243 -5.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8473 0.9461 2.2572 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 23 1 0 3 4 1 0 3 30 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 19 1 0 5 31 1 0 6 7 1 0 6 32 1 0 6 33 1 0 7 8 1 0 7 11 1 0 7 34 1 0 8 9 1 0 9 10 1 0 10 25 1 0 11 12 1 0 11 19 1 0 11 35 1 0 12 13 1 0 12 36 1 0 12 37 1 0 13 14 1 0 14 38 1 0 14 39 1 0 15 16 1 0 15 17 1 0 15 18 1 0 16 26 1 0 17 26 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 40 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 41 0 0 0 M V30 BEGIN ATOM M V30 1 C 7.918418 -0.116507 -2.217775 0 M V30 2 C 7.361115 0.551595 -0.992182 0 VAL=3 M V30 3 C 6.321456 1.401641 -1.075605 0 VAL=3 M V30 4 N 5.880125 2.136325 -0.009109 0 M V30 5 C 4.768434 3.130339 -0.176847 0 M V30 6 C 5.291371 4.523339 0.175934 0 M V30 7 C 5.882314 4.969338 -1.163493 0 M V30 8 N 5.978290 6.430668 -1.208900 0 VAL=2 M V30 9 N 6.843231 6.897931 -0.510807 0 VAL=2 M V30 10 N 7.591171 7.443739 0.132295 0 VAL=2 M V30 11 C 4.894172 4.373369 -2.177566 0 M V30 12 C 5.514508 3.923951 -3.502216 0 M V30 13 O 5.716587 5.034841 -4.308579 0 M V30 14 C 6.466198 4.751717 -5.509076 0 VAL=3 M V30 15 P 5.749474 3.480287 -6.795652 0 M V30 16 O 7.069934 2.937575 -7.384971 0 M V30 17 O 5.081807 2.384573 -5.931860 0 M V30 18 O 4.857554 4.269964 -7.712922 0 VAL=1 M V30 19 O 4.376099 3.210284 -1.503100 0 M V30 20 C 6.459679 2.022836 1.245643 0 VAL=3 M V30 21 O 6.152948 2.743576 2.180991 0 VAL=1 M V30 22 N 7.417564 1.060896 1.340701 0 M V30 23 C 7.963479 0.286684 0.305009 0 VAL=3 M V30 24 O 8.823631 -0.525712 0.545209 0 VAL=1 M V30 25 K 6.169001 6.450844 1.982250 0 VAL=1 M V30 26 K 7.316567 1.917321 -5.182112 0 VAL=2 M V30 27 H 7.112260 -0.489982 -2.861790 0 M V30 28 H 8.566394 -0.948353 -1.939380 0 M V30 29 H 8.518328 0.611322 -2.792503 0 M V30 30 H 5.773423 1.545699 -2.002765 0 M V30 31 H 3.924445 2.783142 0.437061 0 M V30 32 H 6.037750 4.526195 0.967101 0 M V30 33 H 4.458918 5.185039 0.467220 0 M V30 34 H 6.888760 4.531947 -1.300087 0 M V30 35 H 4.056625 5.067611 -2.368068 0 M V30 36 H 4.827506 3.186213 -3.964148 0 M V30 37 H 6.490173 3.400848 -3.290195 0 M V30 38 H 7.492639 4.403624 -5.187196 0 M V30 39 H 6.590142 5.724271 -5.994967 0 M V30 40 H 7.847269 0.946137 2.257249 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 23 M V30 7 1 3 4 M V30 8 1 3 30 M V30 9 1 4 5 M V30 10 1 4 20 M V30 11 1 5 6 M V30 12 1 5 19 M V30 13 1 5 31 M V30 14 1 6 7 M V30 15 1 6 32 M V30 16 1 6 33 M V30 17 1 7 8 M V30 18 1 7 11 M V30 19 1 7 34 M V30 20 1 8 9 M V30 21 1 9 10 M V30 22 1 10 25 M V30 23 1 11 12 M V30 24 1 11 19 M V30 25 1 11 35 M V30 26 1 12 13 M V30 27 1 12 36 M V30 28 1 12 37 M V30 29 1 13 14 M V30 30 1 14 38 M V30 31 1 14 39 M V30 32 1 15 16 M V30 33 1 15 17 M V30 34 1 15 18 M V30 35 1 16 26 M V30 36 1 17 26 M V30 37 1 20 21 M V30 38 1 20 22 M V30 39 1 22 23 M V30 40 1 22 40 M V30 41 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

a2419b24b1eb6a03c2926374087a52bc5a7eba8620803c3d8462c441959c533a

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

[XYZ] 40 Li2 P1 H14 C11 N5 O7 C 8.627 -1.543 -0.420 C 8.461 -0.051 -0.308 C 7.254 0.545 -0.290 N 7.102 1.918 -0.257 C 5.726 2.452 -0.179 C 5.583 3.741 0.642 C 5.231 4.797 -0.409 N 4.382 5.828 0.170 N 3.370 6.160 -0.379 N 2.454 6.685 -0.772 C 4.596 3.982 -1.545 C 4.845 4.548 -2.947 O 4.355 5.863 -2.995 C 4.982 6.711 -4.006 P 6.335 7.717 -3.148 O 6.927 8.686 -4.122 O 5.541 8.322 -1.964 O 7.298 6.608 -2.638 O 5.248 2.718 -1.474 C 8.186 2.729 -0.464 O 8.097 3.931 -0.703 N 9.404 2.131 -0.367 C 9.659 0.762 -0.236 O 10.792 0.368 -0.087 Li 7.747 5.350 -1.667 Li 4.187 7.339 -1.725 H 8.131 -2.068 0.395 H 9.690 -1.789 -0.401 H 8.204 -1.896 -1.362 H 6.329 -0.025 -0.311 H 5.134 1.637 0.272 H 6.478 3.990 1.206 H 4.750 3.634 1.344 H 6.145 5.305 -0.770 H 3.517 3.854 -1.364 H 4.331 3.919 -3.687 H 5.937 4.514 -3.137 H 4.183 7.359 -4.379 H 5.325 6.078 -4.835 H 10.210 2.752 -0.401[\XYZ]

[V2000] ChemNLP 3D 40 41 0 0 0 0 0 0 0 0999 V2000 8.6271 -1.5435 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.0509 -0.3079 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2537 0.5448 -0.2897 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1016 1.9180 -0.2571 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7255 2.4517 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5835 3.7409 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2306 4.7974 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 5.8276 0.1702 N 0 0 0 0 0 2 0 0 0 0 0 0 3.3703 6.1602 -0.3787 N 0 0 0 0 0 2 0 0 0 0 0 0 2.4543 6.6852 -0.7720 N 0 0 0 0 0 1 0 0 0 0 0 0 4.5963 3.9817 -1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8455 4.5476 -2.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3547 5.8633 -2.9948 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 6.7108 -4.0057 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3348 7.7165 -3.1480 P 0 0 0 0 0 0 0 0 0 0 0 0 6.9268 8.6862 -4.1219 O 0 0 0 0 0 1 0 0 0 0 0 0 5.5408 8.3223 -1.9636 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2983 6.6080 -2.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2482 2.7183 -1.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1864 2.7290 -0.4641 C 0 0 0 0 0 3 0 0 0 0 0 0 8.0965 3.9310 -0.7030 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4041 2.1310 -0.3669 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6588 0.7617 -0.2357 C 0 0 0 0 0 3 0 0 0 0 0 0 10.7915 0.3684 -0.0869 O 0 0 0 0 0 1 0 0 0 0 0 0 7.7471 5.3496 -1.6668 Li 0 0 0 0 0 2 0 0 0 0 0 0 4.1869 7.3395 -1.7250 Li 0 0 0 0 0 1 0 0 0 0 0 0 8.1308 -2.0683 0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6897 -1.7893 -0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2036 -1.8959 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3287 -0.0252 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1339 1.6370 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4782 3.9900 1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7505 3.6336 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1453 5.3054 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5168 3.8538 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3312 3.9188 -3.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9371 4.5139 -3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1832 7.3592 -4.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3246 6.0775 -4.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2103 2.7516 -0.4012 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 23 1 0 3 4 1 0 3 30 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 19 1 0 5 31 1 0 6 7 1 0 6 32 1 0 6 33 1 0 7 8 1 0 7 11 1 0 7 34 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 19 1 0 11 35 1 0 12 13 1 0 12 36 1 0 12 37 1 0 13 14 1 0 14 38 1 0 14 39 1 0 15 16 1 0 15 17 1 0 15 18 1 0 17 26 1 0 18 25 1 0 20 21 1 0 20 22 1 0 21 25 1 0 22 23 1 0 22 40 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 41 0 0 0 M V30 BEGIN ATOM M V30 1 C 8.627059 -1.543487 -0.419661 0 M V30 2 C 8.460746 -0.050883 -0.307866 0 VAL=3 M V30 3 C 7.253747 0.544847 -0.289663 0 VAL=3 M V30 4 N 7.101557 1.917964 -0.257084 0 M V30 5 C 5.725536 2.451728 -0.178840 0 M V30 6 C 5.583468 3.740869 0.641862 0 M V30 7 C 5.230569 4.797370 -0.408635 0 M V30 8 N 4.382336 5.827645 0.170183 0 VAL=2 M V30 9 N 3.370265 6.160198 -0.378665 0 VAL=2 M V30 10 N 2.454264 6.685234 -0.771976 0 VAL=1 M V30 11 C 4.596348 3.981730 -1.545437 0 M V30 12 C 4.845482 4.547618 -2.946709 0 M V30 13 O 4.354711 5.863257 -2.994831 0 M V30 14 C 4.981651 6.710823 -4.005652 0 VAL=3 M V30 15 P 6.334786 7.716500 -3.147986 0 M V30 16 O 6.926759 8.686168 -4.121890 0 VAL=1 M V30 17 O 5.540810 8.322269 -1.963627 0 M V30 18 O 7.298326 6.607965 -2.637957 0 M V30 19 O 5.248199 2.718314 -1.473681 0 M V30 20 C 8.186368 2.728979 -0.464105 0 VAL=3 M V30 21 O 8.096539 3.930998 -0.703021 0 M V30 22 N 9.404055 2.131041 -0.366923 0 M V30 23 C 9.658818 0.761713 -0.235699 0 VAL=3 M V30 24 O 10.791533 0.368430 -0.086863 0 VAL=1 M V30 25 Li 7.747051 5.349565 -1.666794 0 VAL=2 M V30 26 Li 4.186901 7.339480 -1.725025 0 VAL=1 M V30 27 H 8.130839 -2.068335 0.395403 0 M V30 28 H 9.689706 -1.789264 -0.400897 0 M V30 29 H 8.203563 -1.895923 -1.361840 0 M V30 30 H 6.328653 -0.025172 -0.310744 0 M V30 31 H 5.133861 1.636972 0.271559 0 M V30 32 H 6.478168 3.989981 1.205667 0 M V30 33 H 4.750466 3.633562 1.344193 0 M V30 34 H 6.145251 5.305412 -0.769835 0 M V30 35 H 3.516802 3.853797 -1.364375 0 M V30 36 H 4.331189 3.918847 -3.686515 0 M V30 37 H 5.937066 4.513936 -3.137186 0 M V30 38 H 4.183153 7.359209 -4.379457 0 M V30 39 H 5.324620 6.077500 -4.834969 0 M V30 40 H 10.210279 2.751645 -0.401159 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 23 M V30 7 1 3 4 M V30 8 1 3 30 M V30 9 1 4 5 M V30 10 1 4 20 M V30 11 1 5 6 M V30 12 1 5 19 M V30 13 1 5 31 M V30 14 1 6 7 M V30 15 1 6 32 M V30 16 1 6 33 M V30 17 1 7 8 M V30 18 1 7 11 M V30 19 1 7 34 M V30 20 1 8 9 M V30 21 1 9 10 M V30 22 1 11 12 M V30 23 1 11 19 M V30 24 1 11 35 M V30 25 1 12 13 M V30 26 1 12 36 M V30 27 1 12 37 M V30 28 1 13 14 M V30 29 1 14 38 M V30 30 1 14 39 M V30 31 1 15 16 M V30 32 1 15 17 M V30 33 1 15 18 M V30 34 1 17 26 M V30 35 1 18 25 M V30 36 1 20 21 M V30 37 1 20 22 M V30 38 1 21 25 M V30 39 1 22 23 M V30 40 1 22 40 M V30 41 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

91c27a3824759492ead8ab8cca081f74b079b7394c655b145dbf810925276c5a

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

[XYZ] 40 Li2 P1 H14 C11 N5 O7 C 8.794 0.079 -2.370 C 8.346 1.221 -1.503 C 7.058 1.436 -1.184 N 6.644 2.534 -0.441 C 5.193 2.699 -0.272 C 4.741 3.574 0.905 C 4.247 4.861 0.249 N 3.111 5.432 0.962 N 2.929 6.619 0.830 N 2.618 7.699 0.827 C 3.815 4.393 -1.154 C 4.015 5.454 -2.238 O 5.399 5.731 -2.299 C 5.958 5.959 -3.618 P 7.823 5.568 -3.430 O 7.702 4.048 -3.126 O 8.523 5.935 -4.698 O 8.216 6.365 -2.175 O 4.684 3.297 -1.455 C 7.528 3.557 -0.189 O 7.177 4.661 0.210 N 8.838 3.246 -0.338 C 9.367 2.135 -1.004 O 10.562 1.981 -1.089 Li 7.005 5.986 -1.030 Li 6.095 3.825 -2.656 H 8.435 0.218 -3.393 H 8.417 -0.875 -2.002 H 9.884 0.049 -2.391 H 6.262 0.759 -1.481 H 4.785 1.680 -0.180 H 5.531 3.748 1.635 H 3.910 3.085 1.427 H 5.051 5.612 0.176 H 2.769 4.043 -1.135 H 3.434 6.356 -1.987 H 3.661 5.055 -3.201 H 5.683 6.963 -3.963 H 5.523 5.204 -4.297 H 9.492 3.989 -0.111[\XYZ]

[V2000] ChemNLP 3D 40 40 0 0 0 0 0 0 0 0999 V2000 8.7941 0.0789 -2.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3461 1.2214 -1.5031 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0580 1.4365 -1.1841 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6443 2.5336 -0.4412 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 2.6994 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7407 3.5742 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 4.8606 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 5.4320 0.9620 N 0 0 0 0 0 2 0 0 0 0 0 0 2.9288 6.6190 0.8302 N 0 0 0 0 0 2 0 0 0 0 0 0 2.6185 7.6987 0.8272 N 0 0 0 0 0 1 0 0 0 0 0 0 3.8150 4.3935 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 5.4540 -2.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3988 5.7313 -2.2993 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9578 5.9592 -3.6182 C 0 0 0 0 0 3 0 0 0 0 0 0 7.8232 5.5684 -3.4298 P 0 0 0 0 0 0 0 0 0 0 0 0 7.7016 4.0483 -3.1257 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5228 5.9347 -4.6980 O 0 0 0 0 0 1 0 0 0 0 0 0 8.2161 6.3654 -2.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6843 3.2968 -1.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5284 3.5574 -0.1885 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1774 4.6611 0.2099 O 0 0 0 0 0 1 0 0 0 0 0 0 8.8381 3.2456 -0.3378 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3667 2.1349 -1.0035 C 0 0 0 0 0 3 0 0 0 0 0 0 10.5622 1.9811 -1.0890 O 0 0 0 0 0 1 0 0 0 0 0 0 7.0054 5.9858 -1.0305 Li 0 0 0 0 0 1 0 0 0 0 0 0 6.0947 3.8247 -2.6565 Li 0 0 0 0 0 1 0 0 0 0 0 0 8.4355 0.2184 -3.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4170 -0.8745 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8841 0.0486 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2622 0.7588 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7852 1.6804 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5307 3.7478 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9102 3.0846 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0506 5.6116 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7687 4.0432 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4336 6.3557 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6608 5.0552 -3.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6831 6.9627 -3.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5231 5.2038 -4.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4919 3.9887 -0.1115 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 23 1 0 3 4 1 0 3 30 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 19 1 0 5 31 1 0 6 7 1 0 6 32 1 0 6 33 1 0 7 8 1 0 7 11 1 0 7 34 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 19 1 0 11 35 1 0 12 13 1 0 12 36 1 0 12 37 1 0 13 14 1 0 14 38 1 0 14 39 1 0 15 16 1 0 15 17 1 0 15 18 1 0 16 26 1 0 18 25 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 40 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 40 0 0 0 M V30 BEGIN ATOM M V30 1 C 8.794082 0.078910 -2.370410 0 M V30 2 C 8.346097 1.221418 -1.503117 0 VAL=3 M V30 3 C 7.057957 1.436462 -1.184072 0 VAL=3 M V30 4 N 6.644304 2.533614 -0.441238 0 M V30 5 C 5.192662 2.699368 -0.271806 0 M V30 6 C 4.740652 3.574232 0.905090 0 M V30 7 C 4.246874 4.860551 0.248857 0 M V30 8 N 3.110898 5.432031 0.962046 0 VAL=2 M V30 9 N 2.928836 6.618975 0.830188 0 VAL=2 M V30 10 N 2.618475 7.698670 0.827176 0 VAL=1 M V30 11 C 3.815038 4.393475 -1.154498 0 M V30 12 C 4.014521 5.453975 -2.237519 0 M V30 13 O 5.398765 5.731312 -2.299311 0 M V30 14 C 5.957807 5.959215 -3.618161 0 VAL=3 M V30 15 P 7.823227 5.568372 -3.429829 0 M V30 16 O 7.701646 4.048345 -3.125675 0 M V30 17 O 8.522797 5.934689 -4.697984 0 VAL=1 M V30 18 O 8.216067 6.365364 -2.175487 0 M V30 19 O 4.684296 3.296817 -1.454891 0 M V30 20 C 7.528399 3.557370 -0.188513 0 VAL=3 M V30 21 O 7.177443 4.661128 0.209875 0 VAL=1 M V30 22 N 8.838134 3.245568 -0.337830 0 M V30 23 C 9.366658 2.134950 -1.003540 0 VAL=3 M V30 24 O 10.562196 1.981051 -1.088958 0 VAL=1 M V30 25 Li 7.005355 5.985782 -1.030475 0 VAL=1 M V30 26 Li 6.094698 3.824691 -2.656463 0 VAL=1 M V30 27 H 8.435476 0.218372 -3.393144 0 M V30 28 H 8.417031 -0.874501 -2.002471 0 M V30 29 H 9.884091 0.048607 -2.391087 0 M V30 30 H 6.262218 0.758787 -1.481336 0 M V30 31 H 4.785234 1.680406 -0.179955 0 M V30 32 H 5.530726 3.747750 1.634955 0 M V30 33 H 3.910230 3.084627 1.427162 0 M V30 34 H 5.050568 5.611586 0.175532 0 M V30 35 H 2.768693 4.043216 -1.135209 0 M V30 36 H 3.433629 6.355699 -1.987028 0 M V30 37 H 3.660822 5.055221 -3.200996 0 M V30 38 H 5.683124 6.962679 -3.963204 0 M V30 39 H 5.523093 5.203844 -4.297321 0 M V30 40 H 9.491866 3.988672 -0.111475 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 23 M V30 7 1 3 4 M V30 8 1 3 30 M V30 9 1 4 5 M V30 10 1 4 20 M V30 11 1 5 6 M V30 12 1 5 19 M V30 13 1 5 31 M V30 14 1 6 7 M V30 15 1 6 32 M V30 16 1 6 33 M V30 17 1 7 8 M V30 18 1 7 11 M V30 19 1 7 34 M V30 20 1 8 9 M V30 21 1 9 10 M V30 22 1 11 12 M V30 23 1 11 19 M V30 24 1 11 35 M V30 25 1 12 13 M V30 26 1 12 36 M V30 27 1 12 37 M V30 28 1 13 14 M V30 29 1 14 38 M V30 30 1 14 39 M V30 31 1 15 16 M V30 32 1 15 17 M V30 33 1 15 18 M V30 34 1 16 26 M V30 35 1 18 25 M V30 36 1 20 21 M V30 37 1 20 22 M V30 38 1 22 23 M V30 39 1 22 40 M V30 40 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

409ff0cd1663b5ffe657c26ac459c2dcda6c18100cd44bfa3b65987e5a8f7697

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

[XYZ] 40 Li2 P1 H14 C11 N5 O7 C 9.230 1.912 -2.756 C 8.587 1.993 -1.396 C 7.356 2.517 -1.267 N 6.726 2.635 -0.063 C 5.426 3.364 0.042 C 5.399 4.228 1.315 C 5.155 5.640 0.782 N 3.697 5.856 0.791 N 3.129 6.012 -0.261 N 2.458 6.243 -1.140 C 5.680 5.570 -0.651 C 7.206 5.778 -0.848 O 7.551 5.543 -2.187 C 7.153 6.569 -3.141 P 5.988 5.831 -4.474 O 6.024 6.766 -5.641 O 6.582 4.425 -4.693 O 4.622 5.749 -3.736 O 5.295 4.250 -1.039 C 7.207 1.986 1.063 O 6.563 1.879 2.081 N 8.484 1.501 0.926 C 9.269 1.471 -0.227 O 10.390 1.015 -0.176 Li 7.392 4.037 -3.280 Li 3.820 5.526 -2.310 H 8.727 2.646 -3.422 H 9.112 0.915 -3.183 H 10.293 2.145 -2.701 H 6.791 2.863 -2.130 H 4.625 2.622 -0.021 H 6.342 4.187 1.866 H 4.593 3.917 1.983 H 5.594 6.432 1.402 H 5.151 6.262 -1.325 H 7.746 5.044 -0.229 H 7.476 6.793 -0.523 H 8.075 6.945 -3.610 H 6.681 7.413 -2.617 H 8.883 1.089 1.765[\XYZ]

[V2000] ChemNLP 3D 40 40 0 0 0 0 0 0 0 0999 V2000 9.2305 1.9116 -2.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5867 1.9926 -1.3963 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3563 2.5172 -1.2667 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7261 2.6352 -0.0627 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 3.3643 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3985 4.2283 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1554 5.6400 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 5.8563 0.7909 N 0 0 0 0 0 2 0 0 0 0 0 0 3.1286 6.0119 -0.2609 N 0 0 0 0 0 2 0 0 0 0 0 0 2.4583 6.2431 -1.1398 N 0 0 0 0 0 1 0 0 0 0 0 0 5.6800 5.5704 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2057 5.7782 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5510 5.5431 -2.1874 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1527 6.5687 -3.1410 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9879 5.8309 -4.4741 P 0 0 0 0 0 0 0 0 0 0 0 0 6.0237 6.7663 -5.6407 O 0 0 0 0 0 1 0 0 0 0 0 0 6.5817 4.4247 -4.6927 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6219 5.7493 -3.7364 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2947 4.2499 -1.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2072 1.9855 1.0625 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5630 1.8786 2.0813 O 0 0 0 0 0 1 0 0 0 0 0 0 8.4838 1.5014 0.9264 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2692 1.4705 -0.2270 C 0 0 0 0 0 3 0 0 0 0 0 0 10.3897 1.0153 -0.1764 O 0 0 0 0 0 1 0 0 0 0 0 0 7.3919 4.0369 -3.2804 Li 0 0 0 0 0 1 0 0 0 0 0 0 3.8196 5.5260 -2.3103 Li 0 0 0 0 0 1 0 0 0 0 0 0 8.7275 2.6462 -3.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1121 0.9146 -3.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2925 2.1455 -2.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7908 2.8630 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 2.6221 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3423 4.1872 1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5934 3.9166 1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5936 6.4317 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1513 6.2616 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7460 5.0439 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4761 6.7931 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0751 6.9446 -3.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6805 7.4135 -2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8827 1.0894 1.7654 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 23 1 0 3 4 1 0 3 30 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 19 1 0 5 31 1 0 6 7 1 0 6 32 1 0 6 33 1 0 7 8 1 0 7 11 1 0 7 34 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 19 1 0 11 35 1 0 12 13 1 0 12 36 1 0 12 37 1 0 13 14 1 0 14 38 1 0 14 39 1 0 15 16 1 0 15 17 1 0 15 18 1 0 17 25 1 0 18 26 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 40 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 40 0 0 0 M V30 BEGIN ATOM M V30 1 C 9.230493 1.911647 -2.755910 0 M V30 2 C 8.586727 1.992607 -1.396263 0 VAL=3 M V30 3 C 7.356302 2.517217 -1.266741 0 VAL=3 M V30 4 N 6.726073 2.635169 -0.062692 0 M V30 5 C 5.426334 3.364275 0.042144 0 M V30 6 C 5.398528 4.228276 1.315021 0 M V30 7 C 5.155403 5.640013 0.781965 0 M V30 8 N 3.697396 5.856281 0.790859 0 VAL=2 M V30 9 N 3.128570 6.011942 -0.260941 0 VAL=2 M V30 10 N 2.458350 6.243092 -1.139814 0 VAL=1 M V30 11 C 5.680010 5.570444 -0.650695 0 M V30 12 C 7.205731 5.778165 -0.848104 0 M V30 13 O 7.550983 5.543082 -2.187411 0 M V30 14 C 7.152734 6.568667 -3.140989 0 VAL=3 M V30 15 P 5.987889 5.830949 -4.474148 0 M V30 16 O 6.023699 6.766347 -5.640691 0 VAL=1 M V30 17 O 6.581745 4.424683 -4.692704 0 M V30 18 O 4.621856 5.749348 -3.736397 0 M V30 19 O 5.294707 4.249886 -1.039101 0 M V30 20 C 7.207163 1.985539 1.062504 0 VAL=3 M V30 21 O 6.562999 1.878566 2.081297 0 VAL=1 M V30 22 N 8.483789 1.501404 0.926363 0 M V30 23 C 9.269246 1.470519 -0.226958 0 VAL=3 M V30 24 O 10.389677 1.015330 -0.176434 0 VAL=1 M V30 25 Li 7.391859 4.036894 -3.280441 0 VAL=1 M V30 26 Li 3.819622 5.525991 -2.310262 0 VAL=1 M V30 27 H 8.727457 2.646229 -3.421718 0 M V30 28 H 9.112127 0.914552 -3.183268 0 M V30 29 H 10.292548 2.145486 -2.700867 0 M V30 30 H 6.790777 2.862969 -2.130365 0 M V30 31 H 4.625302 2.622143 -0.020615 0 M V30 32 H 6.342303 4.187181 1.866107 0 M V30 33 H 4.593414 3.916632 1.982644 0 M V30 34 H 5.593649 6.431707 1.401786 0 M V30 35 H 5.151259 6.261612 -1.325011 0 M V30 36 H 7.746013 5.043932 -0.228679 0 M V30 37 H 7.476136 6.793088 -0.523048 0 M V30 38 H 8.075148 6.944632 -3.610370 0 M V30 39 H 6.680519 7.413495 -2.617260 0 M V30 40 H 8.882711 1.089360 1.765372 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 23 M V30 7 1 3 4 M V30 8 1 3 30 M V30 9 1 4 5 M V30 10 1 4 20 M V30 11 1 5 6 M V30 12 1 5 19 M V30 13 1 5 31 M V30 14 1 6 7 M V30 15 1 6 32 M V30 16 1 6 33 M V30 17 1 7 8 M V30 18 1 7 11 M V30 19 1 7 34 M V30 20 1 8 9 M V30 21 1 9 10 M V30 22 1 11 12 M V30 23 1 11 19 M V30 24 1 11 35 M V30 25 1 12 13 M V30 26 1 12 36 M V30 27 1 12 37 M V30 28 1 13 14 M V30 29 1 14 38 M V30 30 1 14 39 M V30 31 1 15 16 M V30 32 1 15 17 M V30 33 1 15 18 M V30 34 1 17 25 M V30 35 1 18 26 M V30 36 1 20 21 M V30 37 1 20 22 M V30 38 1 22 23 M V30 39 1 22 40 M V30 40 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

020c58a685cff132f6045952d91bd2a1359ca9428f518660efe25625a54b2dd3

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

[XYZ] 40 Li2 P1 H14 C11 N5 O7 C 8.521 0.810 -2.866 C 8.192 1.678 -1.685 C 6.997 1.660 -1.066 N 6.645 2.581 -0.087 C 5.184 2.853 -0.057 C 4.648 3.728 1.082 C 4.382 5.080 0.394 N 3.297 5.838 0.982 N 2.160 5.429 0.913 N 1.046 5.264 0.959 C 4.148 4.712 -1.087 C 4.646 5.823 -2.036 O 4.735 5.442 -3.369 C 5.892 4.728 -3.819 P 7.576 5.527 -3.496 O 7.914 5.179 -1.983 O 8.543 4.686 -4.359 O 7.483 6.992 -3.773 O 4.901 3.516 -1.261 C 7.545 3.552 0.270 O 7.257 4.566 0.890 N 8.845 3.322 -0.100 C 9.175 2.659 -1.266 O 10.217 2.923 -1.848 Li 6.960 5.573 -0.633 Li 9.480 4.175 -2.983 H 8.025 1.196 -3.760 H 8.186 -0.217 -2.711 H 9.598 0.807 -3.042 H 6.217 0.954 -1.331 H 4.701 1.865 -0.051 H 5.334 3.814 1.923 H 3.712 3.302 1.454 H 5.277 5.726 0.463 H 3.085 4.498 -1.279 H 5.623 6.204 -1.649 H 3.912 6.643 -1.980 H 5.766 4.672 -4.908 H 5.877 3.698 -3.441 H 9.488 4.054 0.191[\XYZ]

[V2000] ChemNLP 3D 40 40 0 0 0 0 0 0 0 0999 V2000 8.5214 0.8100 -2.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1918 1.6784 -1.6847 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9971 1.6595 -1.0658 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6452 2.5806 -0.0873 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1837 2.8530 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6481 3.7278 1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3815 5.0796 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2970 5.8383 0.9815 N 0 0 0 0 0 2 0 0 0 0 0 0 2.1595 5.4293 0.9126 N 0 0 0 0 0 2 0 0 0 0 0 0 1.0455 5.2639 0.9592 N 0 0 0 0 0 1 0 0 0 0 0 0 4.1482 4.7116 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 5.8235 -2.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7354 5.4423 -3.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8920 4.7280 -3.8193 C 0 0 0 0 0 3 0 0 0 0 0 0 7.5757 5.5272 -3.4957 P 0 0 0 0 0 0 0 0 0 0 0 0 7.9144 5.1786 -1.9831 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5425 4.6860 -4.3591 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 6.9925 -3.7733 O 0 0 0 0 0 1 0 0 0 0 0 0 4.9012 3.5159 -1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5453 3.5518 0.2704 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2573 4.5664 0.8896 O 0 0 0 0 0 1 0 0 0 0 0 0 8.8453 3.3220 -0.0997 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1745 2.6588 -1.2661 C 0 0 0 0 0 3 0 0 0 0 0 0 10.2166 2.9230 -1.8479 O 0 0 0 0 0 1 0 0 0 0 0 0 6.9602 5.5732 -0.6333 Li 0 0 0 0 0 1 0 0 0 0 0 0 9.4796 4.1750 -2.9827 Li 0 0 0 0 0 1 0 0 0 0 0 0 8.0254 1.1959 -3.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1860 -0.2175 -2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5977 0.8069 -3.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2168 0.9541 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7014 1.8653 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3342 3.8136 1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7118 3.3017 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2769 5.7263 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 4.4976 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6231 6.2043 -1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9120 6.6429 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7659 4.6718 -4.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8771 3.6983 -3.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4879 4.0541 0.1913 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 23 1 0 3 4 1 0 3 30 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 19 1 0 5 31 1 0 6 7 1 0 6 32 1 0 6 33 1 0 7 8 1 0 7 11 1 0 7 34 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 19 1 0 11 35 1 0 12 13 1 0 12 36 1 0 12 37 1 0 13 14 1 0 14 38 1 0 14 39 1 0 15 16 1 0 15 17 1 0 15 18 1 0 16 25 1 0 17 26 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 40 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 40 0 0 0 M V30 BEGIN ATOM M V30 1 C 8.521411 0.809954 -2.866346 0 M V30 2 C 8.191828 1.678356 -1.684730 0 VAL=3 M V30 3 C 6.997052 1.659543 -1.065772 0 VAL=3 M V30 4 N 6.645185 2.580628 -0.087306 0 M V30 5 C 5.183721 2.853027 -0.057085 0 M V30 6 C 4.648068 3.727782 1.081702 0 M V30 7 C 4.381518 5.079605 0.393678 0 M V30 8 N 3.297020 5.838284 0.981538 0 VAL=2 M V30 9 N 2.159524 5.429305 0.912629 0 VAL=2 M V30 10 N 1.045514 5.263941 0.959165 0 VAL=1 M V30 11 C 4.148155 4.711642 -1.086826 0 M V30 12 C 4.645622 5.823488 -2.036444 0 M V30 13 O 4.735440 5.442299 -3.369209 0 M V30 14 C 5.892046 4.727988 -3.819349 0 VAL=3 M V30 15 P 7.575692 5.527242 -3.495677 0 M V30 16 O 7.914417 5.178645 -1.983095 0 M V30 17 O 8.542528 4.685970 -4.359082 0 M V30 18 O 7.483047 6.992483 -3.773294 0 VAL=1 M V30 19 O 4.901248 3.515894 -1.261249 0 M V30 20 C 7.545264 3.551822 0.270352 0 VAL=3 M V30 21 O 7.257341 4.566407 0.889551 0 VAL=1 M V30 22 N 8.845260 3.321961 -0.099743 0 M V30 23 C 9.174525 2.658791 -1.266079 0 VAL=3 M V30 24 O 10.216649 2.923045 -1.847877 0 VAL=1 M V30 25 Li 6.960221 5.573198 -0.633302 0 VAL=1 M V30 26 Li 9.479589 4.175035 -2.982696 0 VAL=1 M V30 27 H 8.025437 1.195906 -3.759605 0 M V30 28 H 8.185979 -0.217472 -2.710800 0 M V30 29 H 9.597716 0.806884 -3.041728 0 M V30 30 H 6.216773 0.954078 -1.330909 0 M V30 31 H 4.701396 1.865282 -0.051097 0 M V30 32 H 5.334176 3.813602 1.922833 0 M V30 33 H 3.711848 3.301670 1.454195 0 M V30 34 H 5.276879 5.726333 0.463161 0 M V30 35 H 3.084854 4.497573 -1.279070 0 M V30 36 H 5.623076 6.204278 -1.648869 0 M V30 37 H 3.911998 6.642895 -1.980049 0 M V30 38 H 5.765911 4.671763 -4.908202 0 M V30 39 H 5.877137 3.698296 -3.440665 0 M V30 40 H 9.487856 4.054098 0.191282 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 23 M V30 7 1 3 4 M V30 8 1 3 30 M V30 9 1 4 5 M V30 10 1 4 20 M V30 11 1 5 6 M V30 12 1 5 19 M V30 13 1 5 31 M V30 14 1 6 7 M V30 15 1 6 32 M V30 16 1 6 33 M V30 17 1 7 8 M V30 18 1 7 11 M V30 19 1 7 34 M V30 20 1 8 9 M V30 21 1 9 10 M V30 22 1 11 12 M V30 23 1 11 19 M V30 24 1 11 35 M V30 25 1 12 13 M V30 26 1 12 36 M V30 27 1 12 37 M V30 28 1 13 14 M V30 29 1 14 38 M V30 30 1 14 39 M V30 31 1 15 16 M V30 32 1 15 17 M V30 33 1 15 18 M V30 34 1 16 25 M V30 35 1 17 26 M V30 36 1 20 21 M V30 37 1 20 22 M V30 38 1 22 23 M V30 39 1 22 40 M V30 40 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

aeb1251621c4bf81026baf49fea7005e97c8b6dd47ef5a334aaab44f33fbaf73

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

[XYZ] 40 Li2 P1 H14 C11 N5 O7 C 8.540 0.082 -2.146 C 8.180 1.371 -1.476 C 7.063 1.515 -0.738 N 6.718 2.707 -0.125 C 5.288 2.891 0.184 C 4.939 4.042 1.141 C 4.616 5.199 0.190 N 3.617 6.099 0.778 N 2.532 5.652 0.915 N 1.464 5.275 1.019 C 4.062 4.493 -1.064 C 4.337 5.240 -2.406 O 5.593 5.822 -2.463 C 6.625 5.002 -3.040 P 8.191 5.994 -3.502 O 8.815 5.035 -4.550 O 7.748 7.341 -3.974 O 9.109 5.942 -2.252 O 4.580 3.171 -1.014 C 7.609 3.782 -0.128 O 7.425 4.791 0.515 N 8.753 3.587 -0.851 C 9.017 2.541 -1.685 O 9.927 2.629 -2.499 Li 9.842 4.422 -3.194 Li 1.797 3.671 0.076 H 8.405 0.152 -3.230 H 7.923 -0.743 -1.788 H 9.580 -0.174 -1.970 H 6.371 0.698 -0.567 H 4.938 1.914 0.570 H 5.721 4.268 1.862 H 4.026 3.732 1.692 H 5.502 5.803 -0.045 H 2.922 4.401 -1.001 H 3.590 6.044 -2.454 H 4.146 4.531 -3.224 H 6.237 4.524 -3.958 H 6.880 4.200 -2.333 H 9.215 4.472 -1.123[\XYZ]

[V2000] ChemNLP 3D 40 38 0 0 0 0 0 0 0 0999 V2000 8.5400 0.0819 -2.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1799 1.3714 -1.4757 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0630 1.5153 -0.7377 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7177 2.7067 -0.1249 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2882 2.8910 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9385 4.0416 1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6155 5.1992 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6171 6.0986 0.7781 N 0 0 0 0 0 2 0 0 0 0 0 0 2.5324 5.6524 0.9147 N 0 0 0 0 0 2 0 0 0 0 0 0 1.4640 5.2754 1.0192 N 0 0 0 0 0 1 0 0 0 0 0 0 4.0619 4.4935 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 5.2401 -2.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5935 5.8221 -2.4629 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6255 5.0016 -3.0396 C 0 0 0 0 0 3 0 0 0 0 0 0 8.1910 5.9940 -3.5016 P 0 0 0 0 0 0 0 0 0 0 0 0 8.8154 5.0345 -4.5499 O 0 0 0 0 0 1 0 0 0 0 0 0 7.7482 7.3405 -3.9737 O 0 0 0 0 0 1 0 0 0 0 0 0 9.1092 5.9424 -2.2516 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5803 3.1710 -1.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6092 3.7821 -0.1279 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4253 4.7905 0.5151 O 0 0 0 0 0 1 0 0 0 0 0 0 8.7526 3.5875 -0.8514 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0172 2.5414 -1.6855 C 0 0 0 0 0 3 0 0 0 0 0 0 9.9273 2.6288 -2.4989 O 0 0 0 0 0 1 0 0 0 0 0 0 9.8416 4.4216 -3.1936 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.7966 3.6713 0.0762 Li 0 0 0 0 0 15 0 0 0 0 0 0 8.4047 0.1524 -3.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9234 -0.7430 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5795 -0.1742 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3710 0.6977 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9382 1.9141 0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7208 4.2680 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0262 3.7319 1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5018 5.8031 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9225 4.4015 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5898 6.0442 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1461 4.5306 -3.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2371 4.5236 -3.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8799 4.2004 -2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2148 4.4722 -1.1228 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 23 1 0 3 4 1 0 3 30 1 0 4 5 1 0 4 20 1 0 5 6 1 0 5 19 1 0 5 31 1 0 6 7 1 0 6 32 1 0 6 33 1 0 7 8 1 0 7 11 1 0 7 34 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 19 1 0 11 35 1 0 12 13 1 0 12 36 1 0 12 37 1 0 13 14 1 0 14 38 1 0 14 39 1 0 15 16 1 0 15 17 1 0 15 18 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 40 1 0 23 24 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 40 38 0 0 0 M V30 BEGIN ATOM M V30 1 C 8.540014 0.081896 -2.145910 0 M V30 2 C 8.179882 1.371435 -1.475732 0 VAL=3 M V30 3 C 7.063039 1.515332 -0.737677 0 VAL=3 M V30 4 N 6.717660 2.706701 -0.124929 0 M V30 5 C 5.288215 2.890957 0.183884 0 M V30 6 C 4.938534 4.041588 1.140895 0 M V30 7 C 4.615501 5.199211 0.190445 0 M V30 8 N 3.617063 6.098570 0.778101 0 VAL=2 M V30 9 N 2.532365 5.652361 0.914707 0 VAL=2 M V30 10 N 1.463978 5.275418 1.019170 0 VAL=1 M V30 11 C 4.061899 4.493460 -1.064230 0 M V30 12 C 4.336814 5.240121 -2.406403 0 M V30 13 O 5.593470 5.822120 -2.462905 0 M V30 14 C 6.625476 5.001598 -3.039560 0 VAL=3 M V30 15 P 8.190997 5.993967 -3.501581 0 M V30 16 O 8.815440 5.034549 -4.549912 0 VAL=1 M V30 17 O 7.748174 7.340517 -3.973732 0 VAL=1 M V30 18 O 9.109186 5.942447 -2.251588 0 VAL=1 M V30 19 O 4.580332 3.170995 -1.013599 0 M V30 20 C 7.609198 3.782056 -0.127872 0 VAL=3 M V30 21 O 7.425342 4.790513 0.515055 0 VAL=1 M V30 22 N 8.752609 3.587471 -0.851410 0 M V30 23 C 9.017171 2.541362 -1.685463 0 VAL=3 M V30 24 O 9.927282 2.628791 -2.498891 0 VAL=1 M V30 25 Li 9.841604 4.421627 -3.193575 0 VAL=-1 M V30 26 Li 1.796640 3.671273 0.076168 0 VAL=-1 M V30 27 H 8.404732 0.152444 -3.230192 0 M V30 28 H 7.923419 -0.743042 -1.788280 0 M V30 29 H 9.579505 -0.174247 -1.969763 0 M V30 30 H 6.370976 0.697748 -0.567418 0 M V30 31 H 4.938177 1.914142 0.569577 0 M V30 32 H 5.720787 4.267986 1.861911 0 M V30 33 H 4.026200 3.731856 1.692440 0 M V30 34 H 5.501805 5.803101 -0.045118 0 M V30 35 H 2.922460 4.401461 -1.000514 0 M V30 36 H 3.589811 6.044177 -2.454334 0 M V30 37 H 4.146124 4.530570 -3.224477 0 M V30 38 H 6.237123 4.523569 -3.958127 0 M V30 39 H 6.879857 4.200424 -2.333497 0 M V30 40 H 9.214812 4.472165 -1.122833 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 23 M V30 7 1 3 4 M V30 8 1 3 30 M V30 9 1 4 5 M V30 10 1 4 20 M V30 11 1 5 6 M V30 12 1 5 19 M V30 13 1 5 31 M V30 14 1 6 7 M V30 15 1 6 32 M V30 16 1 6 33 M V30 17 1 7 8 M V30 18 1 7 11 M V30 19 1 7 34 M V30 20 1 8 9 M V30 21 1 9 10 M V30 22 1 11 12 M V30 23 1 11 19 M V30 24 1 11 35 M V30 25 1 12 13 M V30 26 1 12 36 M V30 27 1 12 37 M V30 28 1 13 14 M V30 29 1 14 38 M V30 30 1 14 39 M V30 31 1 15 16 M V30 32 1 15 17 M V30 33 1 15 18 M V30 34 1 20 21 M V30 35 1 20 22 M V30 36 1 22 23 M V30 37 1 22 40 M V30 38 1 23 24 M V30 END BOND M V30 END CTAB M END [\V3000]

bfe3672eb1f983f4d4fa1a7f3777c9d6571851739a11753d55f0176de9797e16

[H]OC(O)C(C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(O)(O)O)N([H])C(O)C1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H].[Li]

[XYZ] 42 Li1 H20 C13 S1 N1 O6 C -4.794 0.987 -1.611 C -3.555 0.780 -0.780 C -3.835 0.448 0.660 C -2.328 1.552 -1.058 C -2.376 0.091 -1.401 C -2.359 -0.268 -2.822 O -2.897 0.373 -3.693 N -1.612 -1.391 -3.068 C -1.863 -2.340 -4.082 C -2.196 -3.569 -3.694 C -2.454 -3.813 -2.260 C -2.824 -5.170 -1.737 C -3.389 -4.946 -0.341 C -4.853 -4.546 -0.376 S -5.229 -2.861 0.228 O -5.086 -1.946 -0.911 O -6.629 -2.959 0.671 O -4.317 -2.587 1.341 C -1.753 -1.926 -5.505 O -1.439 -2.756 -6.347 O -2.052 -0.706 -5.822 Li -2.396 -2.447 -0.623 H -5.379 1.814 -1.212 H -5.397 0.077 -1.577 H -4.524 1.198 -2.645 H -4.333 1.285 1.149 H -2.901 0.233 1.184 H -4.483 -0.429 0.725 H -1.705 1.861 -0.231 H -2.327 2.215 -1.916 H -1.855 -0.619 -0.756 H -1.306 -1.850 -2.209 H -2.330 -4.371 -4.411 H -3.260 -3.130 -1.960 H -1.590 -3.479 -1.668 H -1.945 -5.814 -1.698 H -3.587 -5.631 -2.368 H -2.813 -4.116 0.097 H -3.260 -5.837 0.271 H -5.456 -5.207 0.243 H -5.230 -4.576 -1.399 H -2.394 -0.162 -5.063[\XYZ]

[V2000] ChemNLP 3D 42 41 0 0 0 0 0 0 0 0999 V2000 -4.7936 0.9866 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5554 0.7804 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8347 0.4476 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3276 1.5519 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 0.0907 -1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3586 -0.2676 -2.8224 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8967 0.3726 -3.6934 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.6118 -1.3912 -3.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8635 -2.3397 -4.0816 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1962 -3.5687 -3.6945 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.4542 -3.8131 -2.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8245 -5.1701 -1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3893 -4.9465 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8528 -4.5461 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2293 -2.8614 0.2284 S 0 0 0 0 0 4 0 0 0 0 0 0 -5.0861 -1.9461 -0.9108 O 0 0 0 0 0 1 0 0 0 0 0 0 -6.6285 -2.9593 0.6710 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.3171 -2.5866 1.3410 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.7525 -1.9258 -5.5048 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4389 -2.7559 -6.3465 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.0522 -0.7060 -5.8218 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3960 -2.4469 -0.6229 Li 0 0 0 0 0 15 0 0 0 0 0 0 -5.3787 1.8136 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3972 0.0771 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5244 1.1982 -2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 1.2845 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 0.2327 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4826 -0.4286 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7047 1.8611 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3268 2.2152 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 -0.6186 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 -1.8502 -2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3299 -4.3707 -4.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2601 -3.1298 -1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5904 -3.4795 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9452 -5.8140 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5874 -5.6307 -2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 -4.1158 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2595 -5.8372 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4564 -5.2069 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2296 -4.5759 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3936 -0.1622 -5.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 26 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 32 1 0 9 10 1 0 9 19 1 0 10 11 1 0 10 33 1 0 11 12 1 0 11 34 1 0 11 35 1 0 12 13 1 0 12 36 1 0 12 37 1 0 13 14 1 0 13 38 1 0 13 39 1 0 14 15 1 0 14 40 1 0 14 41 1 0 15 16 1 0 15 17 1 0 15 18 1 0 19 20 1 0 19 21 1 0 21 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 41 0 0 0 M V30 BEGIN ATOM M V30 1 C -4.793618 0.986632 -1.610853 0 M V30 2 C -3.555350 0.780420 -0.780322 0 M V30 3 C -3.834706 0.447589 0.660294 0 M V30 4 C -2.327601 1.551915 -1.058277 0 M V30 5 C -2.375592 0.090708 -1.400984 0 M V30 6 C -2.358557 -0.267562 -2.822395 0 VAL=3 M V30 7 O -2.896739 0.372614 -3.693447 0 VAL=1 M V30 8 N -1.611798 -1.391172 -3.068018 0 M V30 9 C -1.863456 -2.339680 -4.081616 0 VAL=3 M V30 10 C -2.196199 -3.568734 -3.694487 0 VAL=3 M V30 11 C -2.454220 -3.813104 -2.259839 0 M V30 12 C -2.824450 -5.170114 -1.737398 0 M V30 13 C -3.389297 -4.946485 -0.340686 0 M V30 14 C -4.852830 -4.546077 -0.376263 0 M V30 15 S -5.229275 -2.861428 0.228408 0 VAL=4 M V30 16 O -5.086092 -1.946125 -0.910845 0 VAL=1 M V30 17 O -6.628534 -2.959281 0.671011 0 VAL=1 M V30 18 O -4.317111 -2.586571 1.340979 0 VAL=1 M V30 19 C -1.752546 -1.925846 -5.504821 0 VAL=3 M V30 20 O -1.438860 -2.755878 -6.346502 0 VAL=1 M V30 21 O -2.052158 -0.705990 -5.821788 0 M V30 22 Li -2.396044 -2.446917 -0.622907 0 VAL=-1 M V30 23 H -5.378653 1.813584 -1.212374 0 M V30 24 H -5.397157 0.077088 -1.577061 0 M V30 25 H -4.524450 1.198223 -2.645181 0 M V30 26 H -4.333308 1.284530 1.148508 0 M V30 27 H -2.901033 0.232653 1.184090 0 M V30 28 H -4.482608 -0.428580 0.725071 0 M V30 29 H -1.704703 1.861129 -0.230691 0 M V30 30 H -2.326800 2.215210 -1.915541 0 M V30 31 H -1.854959 -0.618627 -0.755560 0 M V30 32 H -1.305740 -1.850217 -2.209401 0 M V30 33 H -2.329930 -4.370682 -4.410984 0 M V30 34 H -3.260076 -3.129795 -1.960095 0 M V30 35 H -1.590376 -3.479457 -1.668496 0 M V30 36 H -1.945196 -5.813979 -1.698204 0 M V30 37 H -3.587436 -5.630719 -2.367590 0 M V30 38 H -2.813049 -4.115846 0.097422 0 M V30 39 H -3.259531 -5.837249 0.271174 0 M V30 40 H -5.456394 -5.206925 0.242500 0 M V30 41 H -5.229552 -4.575946 -1.398866 0 M V30 42 H -2.393614 -0.162209 -5.063165 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 1 25 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 5 M V30 8 1 3 26 M V30 9 1 3 27 M V30 10 1 3 28 M V30 11 1 4 5 M V30 12 1 4 29 M V30 13 1 4 30 M V30 14 1 5 6 M V30 15 1 5 31 M V30 16 1 6 7 M V30 17 1 6 8 M V30 18 1 8 9 M V30 19 1 8 32 M V30 20 1 9 10 M V30 21 1 9 19 M V30 22 1 10 11 M V30 23 1 10 33 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 11 35 M V30 27 1 12 13 M V30 28 1 12 36 M V30 29 1 12 37 M V30 30 1 13 14 M V30 31 1 13 38 M V30 32 1 13 39 M V30 33 1 14 15 M V30 34 1 14 40 M V30 35 1 14 41 M V30 36 1 15 16 M V30 37 1 15 17 M V30 38 1 15 18 M V30 39 1 19 20 M V30 40 1 19 21 M V30 41 1 21 42 M V30 END BOND M V30 END CTAB M END [\V3000]

14c400083ee475bb692e31339cc01e22cda42335bdc9f3399b75dfef3feeb6a7

[H]OC(O)C1C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(O)(O)O[K]C([H])([H])([H])C2(C([H])([H])[H])C([H])([H])C2([H])C(O)N1[H]

[XYZ] 42 K1 H20 C13 S1 N1 O6 C -2.992 0.551 -2.457 C -4.313 0.399 -3.142 C -4.299 0.847 -4.577 C -5.553 0.543 -2.341 C -5.119 -0.820 -2.789 C -4.608 -1.719 -1.727 O -4.750 -1.475 -0.550 N -3.900 -2.829 -2.111 C -3.057 -2.989 -3.209 C -1.924 -3.687 -3.117 C -1.449 -4.405 -1.883 C -0.811 -3.461 -0.868 C 0.392 -2.738 -1.423 C 1.105 -1.943 -0.363 S 2.032 -0.609 -1.179 O 2.767 -1.241 -2.265 O 0.933 0.264 -1.664 O 2.837 0.038 -0.153 C -3.429 -2.322 -4.494 O -4.529 -2.414 -5.006 O -2.493 -1.605 -5.036 K -1.073 -0.388 -1.131 H -2.603 1.573 -2.555 H -2.270 -0.145 -2.913 H -3.094 0.311 -1.388 H -4.082 1.915 -4.632 H -5.259 0.650 -5.049 H -3.520 0.300 -5.119 H -6.427 0.981 -2.802 H -5.443 0.736 -1.277 H -5.675 -1.287 -3.592 H -3.647 -3.408 -1.317 H -1.303 -3.783 -4.002 H -0.710 -5.159 -2.158 H -2.301 -4.897 -1.405 H -0.501 -4.036 0.007 H -1.554 -2.701 -0.569 H 0.046 -2.036 -2.198 H 1.086 -3.460 -1.859 H 1.777 -2.568 0.219 H 0.368 -1.454 0.293 H -1.667 -1.632 -4.538[\XYZ]

[V2000] ChemNLP 3D 42 43 0 0 0 0 0 0 0 0999 V2000 -2.9924 0.5512 -2.4572 C 0 0 0 0 0 5 0 0 0 0 0 0 -4.3129 0.3989 -3.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 0.8468 -4.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5530 0.5432 -2.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1190 -0.8202 -2.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6079 -1.7190 -1.7275 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.7504 -1.4750 -0.5502 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.9005 -2.8289 -2.1108 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0574 -2.9887 -3.2092 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.9245 -3.6873 -3.1171 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4494 -4.4048 -1.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 -3.4611 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3925 -2.7383 -1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 -1.9429 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 -0.6092 -1.1793 S 0 0 0 0 0 4 0 0 0 0 0 0 2.7666 -1.2409 -2.2652 O 0 0 0 0 0 1 0 0 0 0 0 0 0.9334 0.2635 -1.6641 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 0.0383 -0.1527 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.4290 -2.3217 -4.4940 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5290 -2.4145 -5.0065 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4933 -1.6050 -5.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -0.3876 -1.1306 K 0 0 0 0 0 2 0 0 0 0 0 0 -2.6025 1.5728 -2.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 -0.1447 -2.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0939 0.3110 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0816 1.9148 -4.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2594 0.6495 -5.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5205 0.3004 -5.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4272 0.9809 -2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4427 0.7357 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6749 -1.2873 -3.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 -3.4082 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3031 -3.7830 -4.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 -5.1594 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3015 -4.8968 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 -4.0356 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 -2.7007 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 -2.0357 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0858 -3.4596 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 -2.5685 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 -1.4539 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 -1.6321 -4.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 26 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 32 1 0 9 10 1 0 9 19 1 0 10 11 1 0 10 33 1 0 11 12 1 0 11 34 1 0 11 35 1 0 12 13 1 0 12 36 1 0 12 37 1 0 13 14 1 0 13 38 1 0 13 39 1 0 14 15 1 0 14 40 1 0 14 41 1 0 15 16 1 0 15 17 1 0 15 18 1 0 17 22 1 0 19 20 1 0 19 21 1 0 21 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 43 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.992384 0.551244 -2.457151 0 VAL=5 M V30 2 C -4.312940 0.398852 -3.141666 0 M V30 3 C -4.298647 0.846836 -4.577397 0 M V30 4 C -5.552956 0.543230 -2.341336 0 M V30 5 C -5.119000 -0.820213 -2.789479 0 M V30 6 C -4.607896 -1.719023 -1.727479 0 VAL=3 M V30 7 O -4.750369 -1.475010 -0.550163 0 VAL=1 M V30 8 N -3.900488 -2.828875 -2.110759 0 M V30 9 C -3.057361 -2.988662 -3.209230 0 VAL=3 M V30 10 C -1.924488 -3.687327 -3.117137 0 VAL=3 M V30 11 C -1.449438 -4.404832 -1.883271 0 M V30 12 C -0.811010 -3.461051 -0.867994 0 M V30 13 C 0.392474 -2.738326 -1.423209 0 M V30 14 C 1.105457 -1.942920 -0.363475 0 M V30 15 S 2.032481 -0.609182 -1.179263 0 VAL=4 M V30 16 O 2.766645 -1.240875 -2.265178 0 VAL=1 M V30 17 O 0.933421 0.263545 -1.664085 0 M V30 18 O 2.837492 0.038271 -0.152670 0 VAL=1 M V30 19 C -3.428997 -2.321715 -4.493963 0 VAL=3 M V30 20 O -4.529022 -2.414479 -5.006471 0 VAL=1 M V30 21 O -2.493304 -1.605031 -5.036419 0 M V30 22 K -1.072992 -0.387592 -1.130574 0 VAL=2 M V30 23 H -2.602526 1.572828 -2.555359 0 M V30 24 H -2.270333 -0.144678 -2.913433 0 M V30 25 H -3.093887 0.310950 -1.387751 0 M V30 26 H -4.081577 1.914792 -4.632236 0 M V30 27 H -5.259426 0.649549 -5.048849 0 M V30 28 H -3.520480 0.300418 -5.118814 0 M V30 29 H -6.427191 0.980895 -2.802123 0 M V30 30 H -5.442654 0.735701 -1.276566 0 M V30 31 H -5.674891 -1.287253 -3.592186 0 M V30 32 H -3.646918 -3.408218 -1.317245 0 M V30 33 H -1.303138 -3.783026 -4.002393 0 M V30 34 H -0.709609 -5.159435 -2.158388 0 M V30 35 H -2.301470 -4.896800 -1.405410 0 M V30 36 H -0.501027 -4.035594 0.007053 0 M V30 37 H -1.554201 -2.700733 -0.569389 0 M V30 38 H 0.046427 -2.035681 -2.198428 0 M V30 39 H 1.085846 -3.459589 -1.858781 0 M V30 40 H 1.777255 -2.568477 0.219156 0 M V30 41 H 0.367979 -1.453868 0.292944 0 M V30 42 H -1.667355 -1.632146 -4.537834 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 1 25 M V30 6 1 2 3 M V30 7 1 2 4 M V30 8 1 2 5 M V30 9 1 3 26 M V30 10 1 3 27 M V30 11 1 3 28 M V30 12 1 4 5 M V30 13 1 4 29 M V30 14 1 4 30 M V30 15 1 5 6 M V30 16 1 5 31 M V30 17 1 6 7 M V30 18 1 6 8 M V30 19 1 8 9 M V30 20 1 8 32 M V30 21 1 9 10 M V30 22 1 9 19 M V30 23 1 10 11 M V30 24 1 10 33 M V30 25 1 11 12 M V30 26 1 11 34 M V30 27 1 11 35 M V30 28 1 12 13 M V30 29 1 12 36 M V30 30 1 12 37 M V30 31 1 13 14 M V30 32 1 13 38 M V30 33 1 13 39 M V30 34 1 14 15 M V30 35 1 14 40 M V30 36 1 14 41 M V30 37 1 15 16 M V30 38 1 15 17 M V30 39 1 15 18 M V30 40 1 17 22 M V30 41 1 19 20 M V30 42 1 19 21 M V30 43 1 21 42 M V30 END BOND M V30 END CTAB M END [\V3000]

11d5d6def1959d612e4fda23d25342705fa78c82c06decd9c1c9ebce1d456f80

[H]OC(O)C(C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(O)(O)O)N([H])C(O)C1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H].[K]

[XYZ] 42 K1 H20 C13 S1 N1 O6 C -5.044 0.530 -5.282 C -4.748 0.399 -3.812 C -5.805 0.998 -2.922 C -3.352 0.507 -3.368 C -4.051 -0.824 -3.289 C -3.528 -1.862 -4.192 O -3.113 -1.604 -5.309 N -3.517 -3.134 -3.718 C -3.642 -3.552 -2.376 C -2.846 -3.132 -1.400 C -1.729 -2.173 -1.552 C -0.517 -2.446 -0.690 C 0.492 -1.355 -0.950 C 1.775 -1.418 -0.187 S 2.700 0.043 -0.739 O 1.845 1.185 -0.392 O 3.978 0.040 -0.019 O 2.855 -0.132 -2.188 C -4.750 -4.507 -2.130 O -4.919 -4.989 -1.020 O -5.527 -4.779 -3.132 K -0.790 0.202 -2.822 H -5.084 1.586 -5.550 H -6.004 0.073 -5.518 H -4.263 0.042 -5.868 H -5.931 2.055 -3.161 H -5.510 0.901 -1.877 H -6.759 0.492 -3.071 H -3.108 1.011 -2.429 H -2.584 0.577 -4.148 H -4.349 -1.149 -2.299 H -3.139 -3.818 -4.355 H -3.029 -3.505 -0.395 H -2.076 -1.158 -1.292 H -1.395 -2.147 -2.603 H -0.087 -3.415 -0.952 H -0.808 -2.433 0.363 H -0.001 -0.396 -0.718 H 0.726 -1.374 -2.027 H 2.345 -2.312 -0.434 H 1.607 -1.345 0.886 H -5.257 -4.306 -3.927[\XYZ]

[V2000] ChemNLP 3D 42 41 0 0 0 0 0 0 0 0999 V2000 -5.0444 0.5299 -5.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7483 0.3994 -3.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8053 0.9980 -2.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3518 0.5068 -3.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0508 -0.8239 -3.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5280 -1.8624 -4.1922 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.1134 -1.6043 -5.3092 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.5168 -3.1336 -3.7183 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6416 -3.5521 -2.3758 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.8456 -3.1322 -1.4004 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7293 -2.1729 -1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5170 -2.4461 -0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4921 -1.3545 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 -1.4183 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 0.0433 -0.7390 S 0 0 0 0 0 4 0 0 0 0 0 0 1.8448 1.1848 -0.3917 O 0 0 0 0 0 1 0 0 0 0 0 0 3.9776 0.0398 -0.0185 O 0 0 0 0 0 1 0 0 0 0 0 0 2.8545 -0.1323 -2.1884 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.7497 -4.5068 -2.1301 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.9188 -4.9892 -1.0196 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.5271 -4.7788 -3.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7902 0.2022 -2.8219 K 0 0 0 0 0 15 0 0 0 0 0 0 -5.0844 1.5861 -5.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0044 0.0727 -5.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2630 0.0418 -5.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9307 2.0554 -3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5102 0.9009 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7589 0.4920 -3.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 1.0113 -2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5836 0.5765 -4.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3487 -1.1486 -2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1389 -3.8178 -4.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 -3.5051 -0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0757 -1.1584 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 -2.1470 -2.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 -3.4154 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 -2.4327 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -0.3956 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -1.3740 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3454 -2.3125 -0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6071 -1.3452 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2572 -4.3063 -3.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 26 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 32 1 0 9 10 1 0 9 19 1 0 10 11 1 0 10 33 1 0 11 12 1 0 11 34 1 0 11 35 1 0 12 13 1 0 12 36 1 0 12 37 1 0 13 14 1 0 13 38 1 0 13 39 1 0 14 15 1 0 14 40 1 0 14 41 1 0 15 16 1 0 15 17 1 0 15 18 1 0 19 20 1 0 19 21 1 0 21 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 41 0 0 0 M V30 BEGIN ATOM M V30 1 C -5.044384 0.529869 -5.281766 0 M V30 2 C -4.748281 0.399359 -3.811952 0 M V30 3 C -5.805263 0.997961 -2.922482 0 M V30 4 C -3.351771 0.506754 -3.367924 0 M V30 5 C -4.050849 -0.823878 -3.289121 0 M V30 6 C -3.527958 -1.862352 -4.192157 0 VAL=3 M V30 7 O -3.113400 -1.604276 -5.309242 0 VAL=1 M V30 8 N -3.516802 -3.133554 -3.718323 0 M V30 9 C -3.641558 -3.552126 -2.375757 0 VAL=3 M V30 10 C -2.845556 -3.132180 -1.400383 0 VAL=3 M V30 11 C -1.729320 -2.172863 -1.551634 0 M V30 12 C -0.517033 -2.446069 -0.689672 0 M V30 13 C 0.492107 -1.354511 -0.949566 0 M V30 14 C 1.775409 -1.418256 -0.186955 0 M V30 15 S 2.700266 0.043263 -0.739039 0 VAL=4 M V30 16 O 1.844766 1.184791 -0.391740 0 VAL=1 M V30 17 O 3.977580 0.039844 -0.018535 0 VAL=1 M V30 18 O 2.854535 -0.132272 -2.188417 0 VAL=1 M V30 19 C -4.749741 -4.506819 -2.130073 0 VAL=3 M V30 20 O -4.918845 -4.989213 -1.019646 0 VAL=1 M V30 21 O -5.527055 -4.778799 -3.132099 0 M V30 22 K -0.790172 0.202192 -2.821884 0 VAL=-1 M V30 23 H -5.084374 1.586067 -5.550355 0 M V30 24 H -6.004377 0.072663 -5.517623 0 M V30 25 H -4.262954 0.041815 -5.867821 0 M V30 26 H -5.930653 2.055361 -3.160726 0 M V30 27 H -5.510213 0.900923 -1.876576 0 M V30 28 H -6.758889 0.492006 -3.071325 0 M V30 29 H -3.107626 1.011347 -2.429499 0 M V30 30 H -2.583603 0.576528 -4.148086 0 M V30 31 H -4.348737 -1.148644 -2.298521 0 M V30 32 H -3.138869 -3.817768 -4.354981 0 M V30 33 H -3.029109 -3.505114 -0.395208 0 M V30 34 H -2.075721 -1.158375 -1.291794 0 M V30 35 H -1.394896 -2.146971 -2.603498 0 M V30 36 H -0.086959 -3.415356 -0.952224 0 M V30 37 H -0.807883 -2.432664 0.363328 0 M V30 38 H -0.000573 -0.395610 -0.718150 0 M V30 39 H 0.725995 -1.374022 -2.026630 0 M V30 40 H 2.345397 -2.312455 -0.433649 0 M V30 41 H 1.607111 -1.345214 0.886265 0 M V30 42 H -5.257207 -4.306331 -3.926571 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 1 25 M V30 5 1 2 3 M V30 6 1 2 4 M V30 7 1 2 5 M V30 8 1 3 26 M V30 9 1 3 27 M V30 10 1 3 28 M V30 11 1 4 5 M V30 12 1 4 29 M V30 13 1 4 30 M V30 14 1 5 6 M V30 15 1 5 31 M V30 16 1 6 7 M V30 17 1 6 8 M V30 18 1 8 9 M V30 19 1 8 32 M V30 20 1 9 10 M V30 21 1 9 19 M V30 22 1 10 11 M V30 23 1 10 33 M V30 24 1 11 12 M V30 25 1 11 34 M V30 26 1 11 35 M V30 27 1 12 13 M V30 28 1 12 36 M V30 29 1 12 37 M V30 30 1 13 14 M V30 31 1 13 38 M V30 32 1 13 39 M V30 33 1 14 15 M V30 34 1 14 40 M V30 35 1 14 41 M V30 36 1 15 16 M V30 37 1 15 17 M V30 38 1 15 18 M V30 39 1 19 20 M V30 40 1 19 21 M V30 41 1 21 42 M V30 END BOND M V30 END CTAB M END [\V3000]

d918edd7592acf65e60b4e68522e2a2a32b5cb011bc046b75243414653d23be9

[H]OC(O)C(C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])S(O)(O)O)N([H])C(O)C1([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])([H])[K]

[XYZ] 42 K1 H20 C13 S1 N1 O6 C -2.695 -0.477 -4.302 C -4.055 0.115 -4.087 C -4.881 0.190 -5.340 C -4.231 1.148 -3.035 C -4.756 -0.233 -2.800 C -3.951 -1.088 -1.883 O -3.055 -0.627 -1.220 N -4.253 -2.411 -2.026 C -3.446 -3.535 -1.862 C -2.378 -3.763 -1.102 C -1.564 -2.869 -0.220 C -0.149 -2.771 -0.784 C 0.585 -1.529 -0.310 C 0.116 -0.278 -1.034 S 1.509 0.533 -1.907 O 2.377 -0.563 -2.351 O 0.899 1.283 -3.007 O 2.143 1.388 -0.897 C -3.818 -4.595 -2.867 O -2.917 -5.084 -3.530 O -5.060 -4.889 -3.040 K -0.654 -1.947 -3.883 H -2.180 -0.006 -5.151 H -2.792 -1.559 -4.506 H -2.085 -0.335 -3.404 H -4.391 0.842 -6.067 H -5.874 0.580 -5.124 H -4.976 -0.808 -5.775 H -4.937 1.950 -3.200 H -3.356 1.413 -2.445 H -5.821 -0.407 -2.851 H -5.055 -2.602 -2.611 H -1.919 -4.748 -1.232 H -1.516 -3.270 0.796 H -2.015 -1.871 -0.199 H -0.218 -2.725 -1.886 H 0.405 -3.666 -0.497 H 1.654 -1.650 -0.519 H 0.438 -1.425 0.765 H -0.326 0.453 -0.362 H -0.611 -0.549 -1.814 H -5.638 -4.435 -2.423[\XYZ]

[V2000] ChemNLP 3D 42 42 0 0 0 0 0 0 0 0999 V2000 -2.6953 -0.4774 -4.3022 C 0 0 0 0 0 5 0 0 0 0 0 0 -4.0549 0.1148 -4.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8806 0.1900 -5.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2313 1.1484 -3.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7556 -0.2333 -2.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9511 -1.0882 -1.8828 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0547 -0.6273 -1.2205 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.2528 -2.4113 -2.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 -3.5347 -1.8618 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.3780 -3.7627 -1.1023 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.5635 -2.8692 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1493 -2.7713 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.5294 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 -0.2779 -1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5095 0.5328 -1.9067 S 0 0 0 0 0 4 0 0 0 0 0 0 2.3773 -0.5627 -2.3514 O 0 0 0 0 0 1 0 0 0 0 0 0 0.8994 1.2832 -3.0071 O 0 0 0 0 0 1 0 0 0 0 0 0 2.1429 1.3884 -0.8969 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.8182 -4.5951 -2.8671 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.9170 -5.0845 -3.5296 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.0602 -4.8893 -3.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 -1.9466 -3.8828 K 0 0 0 0 0 1 0 0 0 0 0 0 -2.1804 -0.0061 -5.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7917 -1.5588 -4.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 -0.3347 -3.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3913 0.8418 -6.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8735 0.5799 -5.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9757 -0.8084 -5.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 1.9499 -3.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 1.4132 -2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8211 -0.4075 -2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0553 -2.6016 -2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9188 -4.7478 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5159 -3.2697 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0148 -1.8710 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 -2.7254 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4047 -3.6662 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -1.6499 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4384 -1.4251 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 0.4532 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6107 -0.5488 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6378 -4.4349 -2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 22 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 2 4 1 0 2 5 1 0 3 26 1 0 3 27 1 0 3 28 1 0 4 5 1 0 4 29 1 0 4 30 1 0 5 6 1 0 5 31 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 32 1 0 9 10 1 0 9 19 1 0 10 11 1 0 10 33 1 0 11 12 1 0 11 34 1 0 11 35 1 0 12 13 1 0 12 36 1 0 12 37 1 0 13 14 1 0 13 38 1 0 13 39 1 0 14 15 1 0 14 40 1 0 14 41 1 0 15 16 1 0 15 17 1 0 15 18 1 0 19 20 1 0 19 21 1 0 21 42 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 42 42 0 0 0 M V30 BEGIN ATOM M V30 1 C -2.695343 -0.477412 -4.302241 0 VAL=5 M V30 2 C -4.054941 0.114847 -4.086525 0 M V30 3 C -4.880640 0.190050 -5.340496 0 M V30 4 C -4.231307 1.148447 -3.035267 0 M V30 5 C -4.755554 -0.233347 -2.799794 0 M V30 6 C -3.951072 -1.088219 -1.882797 0 VAL=3 M V30 7 O -3.054731 -0.627288 -1.220497 0 VAL=1 M V30 8 N -4.252781 -2.411256 -2.026087 0 M V30 9 C -3.446392 -3.534749 -1.861815 0 VAL=3 M V30 10 C -2.377954 -3.762684 -1.102348 0 VAL=3 M V30 11 C -1.563543 -2.869202 -0.219708 0 M V30 12 C -0.149349 -2.771261 -0.784386 0 M V30 13 C 0.584625 -1.529381 -0.310337 0 M V30 14 C 0.115653 -0.277924 -1.034032 0 M V30 15 S 1.509499 0.532849 -1.906675 0 VAL=4 M V30 16 O 2.377297 -0.562715 -2.351438 0 VAL=1 M V30 17 O 0.899423 1.283186 -3.007093 0 VAL=1 M V30 18 O 2.142869 1.388398 -0.896885 0 VAL=1 M V30 19 C -3.818196 -4.595081 -2.867079 0 VAL=3 M V30 20 O -2.916986 -5.084475 -3.529584 0 VAL=1 M V30 21 O -5.060152 -4.889340 -3.040472 0 M V30 22 K -0.653748 -1.946577 -3.882813 0 VAL=1 M V30 23 H -2.180380 -0.006148 -5.151290 0 M V30 24 H -2.791682 -1.558788 -4.505549 0 M V30 25 H -2.084602 -0.334696 -3.403669 0 M V30 26 H -4.391293 0.841752 -6.067202 0 M V30 27 H -5.873501 0.579947 -5.123885 0 M V30 28 H -4.975671 -0.808351 -5.774669 0 M V30 29 H -4.937299 1.949923 -3.200496 0 M V30 30 H -3.356235 1.413236 -2.445304 0 M V30 31 H -5.821121 -0.407474 -2.850781 0 M V30 32 H -5.055288 -2.601631 -2.611369 0 M V30 33 H -1.918774 -4.747798 -1.232365 0 M V30 34 H -1.515881 -3.269658 0.796014 0 M V30 35 H -2.014831 -1.871032 -0.198549 0 M V30 36 H -0.218492 -2.725370 -1.886188 0 M V30 37 H 0.404651 -3.666245 -0.496550 0 M V30 38 H 1.654187 -1.649860 -0.519047 0 M V30 39 H 0.438350 -1.425124 0.765473 0 M V30 40 H -0.326227 0.453237 -0.361933 0 M V30 41 H -0.610656 -0.548775 -1.813800 0 M V30 42 H -5.637757 -4.434932 -2.423444 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 22 M V30 3 1 1 23 M V30 4 1 1 24 M V30 5 1 1 25 M V30 6 1 2 3 M V30 7 1 2 4 M V30 8 1 2 5 M V30 9 1 3 26 M V30 10 1 3 27 M V30 11 1 3 28 M V30 12 1 4 5 M V30 13 1 4 29 M V30 14 1 4 30 M V30 15 1 5 6 M V30 16 1 5 31 M V30 17 1 6 7 M V30 18 1 6 8 M V30 19 1 8 9 M V30 20 1 8 32 M V30 21 1 9 10 M V30 22 1 9 19 M V30 23 1 10 11 M V30 24 1 10 33 M V30 25 1 11 12 M V30 26 1 11 34 M V30 27 1 11 35 M V30 28 1 12 13 M V30 29 1 12 36 M V30 30 1 12 37 M V30 31 1 13 14 M V30 32 1 13 38 M V30 33 1 13 39 M V30 34 1 14 15 M V30 35 1 14 40 M V30 36 1 14 41 M V30 37 1 15 16 M V30 38 1 15 17 M V30 39 1 15 18 M V30 40 1 19 20 M V30 41 1 19 21 M V30 42 1 21 42 M V30 END BOND M V30 END CTAB M END [\V3000]

04627ab52318c16329a699edf5897df8ac174a9011d900fdef061b5994262c1d

[H]C1C([H])C([H])C(N([H])C2NC3C([H])C([H])C(F)C([H])C3C(C(O)O)C2C([H])([H])[H])C([H])C1[H].[Li]

[XYZ] 35 Li1 H12 C17 N2 O2 F1 C 0.850 -0.082 -0.102 C 2.354 -0.040 -0.125 C 3.093 -1.237 -0.397 N 2.405 -2.426 -0.486 C 2.893 -3.653 -0.951 C 3.977 -3.754 -1.824 C 4.379 -4.997 -2.287 C 3.712 -6.151 -1.897 C 2.627 -6.052 -1.035 C 2.217 -4.814 -0.567 N 4.394 -1.250 -0.563 C 5.099 -0.105 -0.409 C 6.499 -0.163 -0.587 C 7.272 0.955 -0.399 C 6.640 2.145 -0.022 F 7.407 3.226 0.176 C 5.287 2.255 0.152 C 4.474 1.121 -0.058 C 3.052 1.129 0.054 C 2.321 2.429 0.340 O 2.605 3.453 -0.330 O 1.437 2.440 1.234 Li 1.259 4.118 0.642 H 0.469 -0.835 -0.793 H 0.430 0.882 -0.397 H 0.486 -0.312 0.900 H 1.512 -2.460 -0.016 H 4.507 -2.867 -2.146 H 5.221 -5.063 -2.967 H 4.028 -7.120 -2.266 H 2.094 -6.943 -0.724 H 1.368 -4.753 0.103 H 6.945 -1.110 -0.867 H 8.348 0.937 -0.532 H 4.857 3.208 0.442[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 0.8501 -0.0818 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 -0.0400 -0.1245 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0928 -1.2366 -0.3973 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4055 -2.4262 -0.4864 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8932 -3.6527 -0.9513 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9774 -3.7537 -1.8242 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3787 -4.9972 -2.2873 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7116 -6.1515 -1.8969 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6269 -6.0519 -1.0353 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2166 -4.8140 -0.5669 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3945 -1.2496 -0.5628 N 0 0 0 0 0 2 0 0 0 0 0 0 5.0988 -0.1048 -0.4089 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4990 -0.1627 -0.5865 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2722 0.9551 -0.3992 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6397 2.1453 -0.0223 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4070 3.2263 0.1761 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2866 2.2554 0.1520 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4743 1.1214 -0.0581 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0523 1.1289 0.0538 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3206 2.4290 0.3397 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6053 3.4527 -0.3303 O 0 0 0 0 0 1 0 0 0 0 0 0 1.4374 2.4403 1.2338 O 0 0 0 0 0 1 0 0 0 0 0 0 1.2589 4.1178 0.6423 Li 0 0 0 0 0 15 0 0 0 0 0 0 0.4689 -0.8346 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 0.8817 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 -0.3122 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 -2.4603 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 -2.8667 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 -5.0629 -2.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 -7.1202 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 -6.9434 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 -4.7533 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9448 -1.1102 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3476 0.9366 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 3.2079 0.4416 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 19 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 10 1 0 6 7 1 0 6 28 1 0 7 8 1 0 7 29 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 32 1 0 11 12 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 33 1 0 14 15 1 0 14 34 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 35 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.850147 -0.081759 -0.102013 0 M V30 2 C 2.353546 -0.039957 -0.124543 0 VAL=3 M V30 3 C 3.092803 -1.236585 -0.397271 0 VAL=3 M V30 4 N 2.405468 -2.426215 -0.486442 0 M V30 5 C 2.893216 -3.652734 -0.951299 0 VAL=3 M V30 6 C 3.977405 -3.753676 -1.824236 0 VAL=3 M V30 7 C 4.378662 -4.997216 -2.287280 0 VAL=3 M V30 8 C 3.711561 -6.151459 -1.896924 0 VAL=3 M V30 9 C 2.626919 -6.051930 -1.035349 0 VAL=3 M V30 10 C 2.216576 -4.813992 -0.566935 0 VAL=3 M V30 11 N 4.394482 -1.249614 -0.562791 0 VAL=2 M V30 12 C 5.098814 -0.104820 -0.408879 0 VAL=3 M V30 13 C 6.499031 -0.162692 -0.586523 0 VAL=3 M V30 14 C 7.272249 0.955080 -0.399246 0 VAL=3 M V30 15 C 6.639691 2.145286 -0.022312 0 VAL=3 M V30 16 F 7.406955 3.226338 0.176100 0 M V30 17 C 5.286647 2.255354 0.152026 0 VAL=3 M V30 18 C 4.474255 1.121409 -0.058068 0 VAL=3 M V30 19 C 3.052255 1.128896 0.053758 0 VAL=3 M V30 20 C 2.320618 2.429028 0.339660 0 VAL=3 M V30 21 O 2.605259 3.452700 -0.330333 0 VAL=1 M V30 22 O 1.437419 2.440320 1.233757 0 VAL=1 M V30 23 Li 1.258939 4.117763 0.642301 0 VAL=-1 M V30 24 H 0.468857 -0.834587 -0.792956 0 M V30 25 H 0.429874 0.881686 -0.397027 0 M V30 26 H 0.486255 -0.312190 0.900256 0 M V30 27 H 1.511946 -2.460304 -0.015727 0 M V30 28 H 4.506837 -2.866698 -2.146491 0 M V30 29 H 5.220810 -5.062914 -2.967103 0 M V30 30 H 4.027851 -7.120209 -2.265866 0 M V30 31 H 2.093675 -6.943361 -0.723955 0 M V30 32 H 1.368368 -4.753290 0.102649 0 M V30 33 H 6.944838 -1.110188 -0.867019 0 M V30 34 H 8.347600 0.936592 -0.532258 0 M V30 35 H 4.856877 3.207940 0.441640 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 19 M V30 7 1 3 4 M V30 8 1 3 11 M V30 9 1 4 5 M V30 10 1 4 27 M V30 11 1 5 6 M V30 12 1 5 10 M V30 13 1 6 7 M V30 14 1 6 28 M V30 15 1 7 8 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 9 10 M V30 20 1 9 31 M V30 21 1 10 32 M V30 22 1 11 12 M V30 23 1 12 13 M V30 24 1 12 18 M V30 25 1 13 14 M V30 26 1 13 33 M V30 27 1 14 15 M V30 28 1 14 34 M V30 29 1 15 16 M V30 30 1 15 17 M V30 31 1 17 18 M V30 32 1 17 35 M V30 33 1 18 19 M V30 34 1 19 20 M V30 35 1 20 21 M V30 36 1 20 22 M V30 END BOND M V30 END CTAB M END [\V3000]

3d1d8118f7e9b44786cb0fb0224e9aff2fc58b83a29829188fe8aafd0a616e61

[H]C1C([H])C([H])C(N([H])C2NC3C([H])C([H])C(F)C([H])C3C(C(O)O)C2C([H])([H])[H])C([H])C1[H].[Li]

[XYZ] 35 Li1 H12 C17 N2 O2 F1 C 0.806 -0.123 0.091 C 2.295 -0.056 -0.106 C 3.022 -1.240 -0.458 N 2.335 -2.421 -0.619 C 2.894 -3.653 -0.995 C 4.166 -4.056 -0.592 C 4.640 -5.305 -0.964 C 3.858 -6.164 -1.726 C 2.586 -5.766 -2.117 C 2.103 -4.518 -1.754 N 4.323 -1.253 -0.637 C 5.032 -0.111 -0.487 C 6.429 -0.169 -0.681 C 7.199 0.958 -0.540 C 6.568 2.159 -0.200 F 7.336 3.249 -0.060 C 5.218 2.268 -0.004 C 4.410 1.120 -0.152 C 2.998 1.113 0.039 C 2.305 2.417 0.404 O 2.397 3.388 -0.384 O 1.679 2.491 1.489 Li 1.652 4.222 1.009 H 0.316 -0.570 -0.776 H 0.380 0.870 0.235 H 0.568 -0.723 0.971 H 1.337 -2.355 -0.762 H 4.783 -3.402 0.010 H 5.633 -5.613 -0.651 H 4.236 -7.139 -2.008 H 1.964 -6.429 -2.709 H 1.111 -4.210 -2.064 H 6.876 -1.121 -0.942 H 8.272 0.939 -0.680 H 4.786 3.232 0.255[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 0.8062 -0.1232 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 -0.0556 -0.1059 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0222 -1.2404 -0.4585 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3354 -2.4213 -0.6187 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 -3.6526 -0.9949 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1661 -4.0564 -0.5919 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6404 -5.3052 -0.9635 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8584 -6.1639 -1.7256 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5863 -5.7658 -2.1172 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1034 -4.5182 -1.7545 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3228 -1.2531 -0.6370 N 0 0 0 0 0 2 0 0 0 0 0 0 5.0316 -0.1112 -0.4871 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4294 -0.1690 -0.6809 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1992 0.9576 -0.5400 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5678 2.1594 -0.2003 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3358 3.2489 -0.0603 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 2.2684 -0.0041 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4104 1.1203 -0.1520 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9979 1.1133 0.0394 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3048 2.4165 0.4044 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3972 3.3883 -0.3837 O 0 0 0 0 0 1 0 0 0 0 0 0 1.6787 2.4906 1.4894 O 0 0 0 0 0 1 0 0 0 0 0 0 1.6522 4.2222 1.0092 Li 0 0 0 0 0 15 0 0 0 0 0 0 0.3163 -0.5701 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 0.8699 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5677 -0.7231 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 -2.3551 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -3.4017 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6326 -5.6126 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2361 -7.1392 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 -6.4292 -2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 -4.2097 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8757 -1.1213 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2725 0.9389 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7863 3.2316 0.2548 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 19 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 10 1 0 6 7 1 0 6 28 1 0 7 8 1 0 7 29 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 32 1 0 11 12 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 33 1 0 14 15 1 0 14 34 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 35 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.806166 -0.123225 0.091063 0 M V30 2 C 2.295440 -0.055596 -0.105886 0 VAL=3 M V30 3 C 3.022229 -1.240396 -0.458493 0 VAL=3 M V30 4 N 2.335420 -2.421297 -0.618686 0 M V30 5 C 2.893663 -3.652625 -0.994852 0 VAL=3 M V30 6 C 4.166062 -4.056399 -0.591880 0 VAL=3 M V30 7 C 4.640372 -5.305165 -0.963541 0 VAL=3 M V30 8 C 3.858369 -6.163893 -1.725650 0 VAL=3 M V30 9 C 2.586301 -5.765804 -2.117215 0 VAL=3 M V30 10 C 2.103395 -4.518239 -1.754457 0 VAL=3 M V30 11 N 4.322758 -1.253149 -0.637034 0 VAL=2 M V30 12 C 5.031648 -0.111242 -0.487128 0 VAL=3 M V30 13 C 6.429423 -0.168964 -0.680922 0 VAL=3 M V30 14 C 7.199184 0.957605 -0.540047 0 VAL=3 M V30 15 C 6.567784 2.159364 -0.200302 0 VAL=3 M V30 16 F 7.335813 3.248950 -0.060284 0 M V30 17 C 5.217722 2.268418 -0.004117 0 VAL=3 M V30 18 C 4.410433 1.120288 -0.152032 0 VAL=3 M V30 19 C 2.997851 1.113269 0.039400 0 VAL=3 M V30 20 C 2.304754 2.416541 0.404364 0 VAL=3 M V30 21 O 2.397240 3.388253 -0.383715 0 VAL=1 M V30 22 O 1.678712 2.490611 1.489367 0 VAL=1 M V30 23 Li 1.652176 4.222220 1.009204 0 VAL=-1 M V30 24 H 0.316314 -0.570080 -0.775617 0 M V30 25 H 0.379609 0.869882 0.234656 0 M V30 26 H 0.567709 -0.723140 0.970800 0 M V30 27 H 1.336645 -2.355131 -0.762293 0 M V30 28 H 4.783266 -3.401738 0.010011 0 M V30 29 H 5.632642 -5.612579 -0.651185 0 M V30 30 H 4.236052 -7.139245 -2.008278 0 M V30 31 H 1.964446 -6.429243 -2.708830 0 M V30 32 H 1.110809 -4.209740 -2.063693 0 M V30 33 H 6.875723 -1.121274 -0.942318 0 M V30 34 H 8.272484 0.938884 -0.680333 0 M V30 35 H 4.786311 3.231635 0.254821 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 19 M V30 7 1 3 4 M V30 8 1 3 11 M V30 9 1 4 5 M V30 10 1 4 27 M V30 11 1 5 6 M V30 12 1 5 10 M V30 13 1 6 7 M V30 14 1 6 28 M V30 15 1 7 8 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 9 10 M V30 20 1 9 31 M V30 21 1 10 32 M V30 22 1 11 12 M V30 23 1 12 13 M V30 24 1 12 18 M V30 25 1 13 14 M V30 26 1 13 33 M V30 27 1 14 15 M V30 28 1 14 34 M V30 29 1 15 16 M V30 30 1 15 17 M V30 31 1 17 18 M V30 32 1 17 35 M V30 33 1 18 19 M V30 34 1 19 20 M V30 35 1 20 21 M V30 36 1 20 22 M V30 END BOND M V30 END CTAB M END [\V3000]

5c21fe98c27dc62c053f0f3f56b930edbd44ecae0d1f52b6d73662d0d70448d1

[H]C1C([H])C([H])C(N([H])C2NC3C([H])C([H])C(F)C([H])C3C(C(O)O)C2C([H])([H])[H])C([H])C1[H].[Li]

[XYZ] 35 Li1 H12 C17 N2 O2 F1 C 0.827 -0.053 -0.164 C 2.332 -0.032 -0.185 C 3.072 -1.229 -0.454 N 2.388 -2.417 -0.570 C 2.893 -3.655 -0.981 C 2.158 -4.799 -0.653 C 2.592 -6.052 -1.055 C 3.758 -6.186 -1.796 C 4.479 -5.049 -2.140 C 4.054 -3.791 -1.743 N 4.378 -1.243 -0.587 C 5.082 -0.099 -0.428 C 6.486 -0.165 -0.577 C 7.260 0.951 -0.387 C 6.624 2.149 -0.043 F 7.390 3.232 0.154 C 5.269 2.266 0.106 C 4.455 1.131 -0.098 C 3.032 1.135 0.007 C 2.295 2.423 0.327 O 2.608 3.480 -0.273 O 1.383 2.394 1.193 Li 1.438 4.159 0.905 H 0.429 -0.865 -0.774 H 0.425 0.882 -0.558 H 0.461 -0.170 0.857 H 1.468 -2.438 -0.152 H 1.243 -4.713 -0.082 H 2.011 -6.928 -0.786 H 4.099 -7.167 -2.106 H 5.384 -5.141 -2.729 H 4.628 -2.919 -2.030 H 6.932 -1.118 -0.835 H 8.339 0.925 -0.485 H 4.841 3.227 0.370[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 0.8271 -0.0534 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3319 -0.0318 -0.1854 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0725 -1.2288 -0.4544 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3879 -2.4168 -0.5697 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8929 -3.6553 -0.9809 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1579 -4.7989 -0.6533 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5915 -6.0521 -1.0549 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7585 -6.1861 -1.7959 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4788 -5.0495 -2.1397 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0542 -3.7907 -1.7433 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3781 -1.2432 -0.5870 N 0 0 0 0 0 2 0 0 0 0 0 0 5.0823 -0.0994 -0.4275 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4856 -0.1647 -0.5771 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2602 0.9514 -0.3872 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6240 2.1492 -0.0428 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3903 3.2315 0.1537 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2685 2.2656 0.1060 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4548 1.1312 -0.0979 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0321 1.1350 0.0073 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2949 2.4230 0.3271 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6078 3.4802 -0.2727 O 0 0 0 0 0 1 0 0 0 0 0 0 1.3830 2.3937 1.1927 O 0 0 0 0 0 1 0 0 0 0 0 0 1.4382 4.1593 0.9045 Li 0 0 0 0 0 15 0 0 0 0 0 0 0.4294 -0.8646 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 0.8817 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 -0.1698 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -2.4376 -0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 -4.7128 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 -6.9281 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0989 -7.1673 -2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3842 -5.1411 -2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6284 -2.9193 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9320 -1.1183 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3391 0.9255 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 3.2270 0.3703 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 19 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 10 1 0 6 7 1 0 6 28 1 0 7 8 1 0 7 29 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 32 1 0 11 12 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 33 1 0 14 15 1 0 14 34 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 35 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.827062 -0.053429 -0.164354 0 M V30 2 C 2.331898 -0.031766 -0.185422 0 VAL=3 M V30 3 C 3.072498 -1.228766 -0.454395 0 VAL=3 M V30 4 N 2.387933 -2.416808 -0.569716 0 M V30 5 C 2.892944 -3.655336 -0.980870 0 VAL=3 M V30 6 C 2.157872 -4.798903 -0.653286 0 VAL=3 M V30 7 C 2.591540 -6.052145 -1.054879 0 VAL=3 M V30 8 C 3.758455 -6.186067 -1.795902 0 VAL=3 M V30 9 C 4.478830 -5.049469 -2.139728 0 VAL=3 M V30 10 C 4.054193 -3.790661 -1.743255 0 VAL=3 M V30 11 N 4.378119 -1.243227 -0.587045 0 VAL=2 M V30 12 C 5.082277 -0.099363 -0.427518 0 VAL=3 M V30 13 C 6.485569 -0.164717 -0.577139 0 VAL=3 M V30 14 C 7.260174 0.951353 -0.387205 0 VAL=3 M V30 15 C 6.623997 2.149189 -0.042788 0 VAL=3 M V30 16 F 7.390274 3.231502 0.153683 0 M V30 17 C 5.268512 2.265636 0.106012 0 VAL=3 M V30 18 C 4.454751 1.131238 -0.097925 0 VAL=3 M V30 19 C 3.032131 1.135034 0.007285 0 VAL=3 M V30 20 C 2.294856 2.423012 0.327096 0 VAL=3 M V30 21 O 2.607764 3.480164 -0.272723 0 VAL=1 M V30 22 O 1.383032 2.393711 1.192726 0 VAL=1 M V30 23 Li 1.438234 4.159342 0.904506 0 VAL=-1 M V30 24 H 0.429395 -0.864611 -0.774277 0 M V30 25 H 0.424532 0.881750 -0.558423 0 M V30 26 H 0.460633 -0.169780 0.857074 0 M V30 27 H 1.468069 -2.437580 -0.151686 0 M V30 28 H 1.242995 -4.712832 -0.082046 0 M V30 29 H 2.011323 -6.928149 -0.786115 0 M V30 30 H 4.098872 -7.167330 -2.105672 0 M V30 31 H 5.384192 -5.141052 -2.728780 0 M V30 32 H 4.628365 -2.919325 -2.030234 0 M V30 33 H 6.932027 -1.118255 -0.835048 0 M V30 34 H 8.339092 0.925480 -0.485061 0 M V30 35 H 4.841498 3.227049 0.370330 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 19 M V30 7 1 3 4 M V30 8 1 3 11 M V30 9 1 4 5 M V30 10 1 4 27 M V30 11 1 5 6 M V30 12 1 5 10 M V30 13 1 6 7 M V30 14 1 6 28 M V30 15 1 7 8 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 9 10 M V30 20 1 9 31 M V30 21 1 10 32 M V30 22 1 11 12 M V30 23 1 12 13 M V30 24 1 12 18 M V30 25 1 13 14 M V30 26 1 13 33 M V30 27 1 14 15 M V30 28 1 14 34 M V30 29 1 15 16 M V30 30 1 15 17 M V30 31 1 17 18 M V30 32 1 17 35 M V30 33 1 18 19 M V30 34 1 19 20 M V30 35 1 20 21 M V30 36 1 20 22 M V30 END BOND M V30 END CTAB M END [\V3000]

1566a6edb10816a2ff97d7a13dd679885f78b1efca0936faa306599eb3717f52

[H]C1C([H])C([H])C(N([H])C2NC3C([H])C([H])C(F)C([H])C3C(C(O)O)C2C([H])([H])[H])C([H])C1[H].[Li]

[XYZ] 35 Li1 H12 C17 N2 O2 F1 C 0.840 -0.138 0.153 C 2.318 -0.067 -0.122 C 3.048 -1.221 -0.560 N 2.364 -2.385 -0.824 C 2.898 -3.650 -1.092 C 4.183 -4.036 -0.710 C 4.618 -5.327 -0.960 C 3.789 -6.249 -1.585 C 2.506 -5.868 -1.960 C 2.059 -4.580 -1.715 N 4.350 -1.216 -0.728 C 5.052 -0.079 -0.518 C 6.453 -0.119 -0.692 C 7.211 1.011 -0.514 C 6.565 2.198 -0.151 F 7.317 3.293 0.026 C 5.212 2.288 0.034 C 4.417 1.137 -0.155 C 3.008 1.107 0.043 C 2.295 2.399 0.417 O 2.316 3.346 -0.405 O 1.729 2.493 1.534 Li 1.704 4.214 1.041 H 0.533 -1.145 0.434 H 0.265 0.172 -0.721 H 0.581 0.526 0.979 H 1.374 -2.308 -1.006 H 4.840 -3.334 -0.215 H 5.619 -5.616 -0.656 H 4.138 -7.257 -1.775 H 1.848 -6.580 -2.446 H 1.057 -4.287 -2.009 H 6.911 -1.061 -0.973 H 8.286 1.007 -0.648 H 4.767 3.238 0.320[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 0.8404 -0.1383 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 -0.0673 -0.1222 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0479 -1.2214 -0.5595 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3637 -2.3854 -0.8240 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8979 -3.6501 -1.0919 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1826 -4.0356 -0.7099 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6184 -5.3274 -0.9599 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7887 -6.2491 -1.5852 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5062 -5.8680 -1.9604 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0592 -4.5795 -1.7149 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3504 -1.2156 -0.7281 N 0 0 0 0 0 2 0 0 0 0 0 0 5.0522 -0.0791 -0.5182 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4535 -0.1189 -0.6925 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2110 1.0108 -0.5141 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5645 2.1980 -0.1506 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3170 3.2930 0.0261 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2116 2.2876 0.0338 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4171 1.1370 -0.1547 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0076 1.1074 0.0426 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2955 2.3990 0.4172 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3162 3.3459 -0.4046 O 0 0 0 0 0 1 0 0 0 0 0 0 1.7295 2.4927 1.5338 O 0 0 0 0 0 1 0 0 0 0 0 0 1.7037 4.2140 1.0411 Li 0 0 0 0 0 15 0 0 0 0 0 0 0.5333 -1.1453 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 0.1723 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5808 0.5256 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -2.3078 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8403 -3.3337 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6186 -5.6158 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -7.2574 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8477 -6.5795 -2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0566 -4.2872 -2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 -1.0608 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2862 1.0072 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 3.2376 0.3197 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 19 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 10 1 0 6 7 1 0 6 28 1 0 7 8 1 0 7 29 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 32 1 0 11 12 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 33 1 0 14 15 1 0 14 34 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 35 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.840446 -0.138324 0.153200 0 M V30 2 C 2.317983 -0.067347 -0.122237 0 VAL=3 M V30 3 C 3.047888 -1.221441 -0.559504 0 VAL=3 M V30 4 N 2.363716 -2.385444 -0.823977 0 M V30 5 C 2.897942 -3.650057 -1.091904 0 VAL=3 M V30 6 C 4.182637 -4.035584 -0.709879 0 VAL=3 M V30 7 C 4.618446 -5.327382 -0.959926 0 VAL=3 M V30 8 C 3.788690 -6.249133 -1.585183 0 VAL=3 M V30 9 C 2.506159 -5.868012 -1.960358 0 VAL=3 M V30 10 C 2.059197 -4.579520 -1.714901 0 VAL=3 M V30 11 N 4.350447 -1.215556 -0.728145 0 VAL=2 M V30 12 C 5.052212 -0.079113 -0.518189 0 VAL=3 M V30 13 C 6.453491 -0.118944 -0.692490 0 VAL=3 M V30 14 C 7.211023 1.010826 -0.514116 0 VAL=3 M V30 15 C 6.564532 2.197984 -0.150561 0 VAL=3 M V30 16 F 7.316969 3.293009 0.026051 0 M V30 17 C 5.211563 2.287601 0.033803 0 VAL=3 M V30 18 C 4.417121 1.137008 -0.154717 0 VAL=3 M V30 19 C 3.007582 1.107351 0.042581 0 VAL=3 M V30 20 C 2.295472 2.399005 0.417207 0 VAL=3 M V30 21 O 2.316196 3.345933 -0.404568 0 VAL=1 M V30 22 O 1.729487 2.492659 1.533836 0 VAL=1 M V30 23 Li 1.703714 4.214005 1.041134 0 VAL=-1 M V30 24 H 0.533273 -1.145280 0.433953 0 M V30 25 H 0.264614 0.172255 -0.721220 0 M V30 26 H 0.580772 0.525552 0.978885 0 M V30 27 H 1.373678 -2.307844 -1.006120 0 M V30 28 H 4.840274 -3.333721 -0.215442 0 M V30 29 H 5.618622 -5.615786 -0.656222 0 M V30 30 H 4.138160 -7.257416 -1.775159 0 M V30 31 H 1.847689 -6.579528 -2.446299 0 M V30 32 H 1.056564 -4.287209 -2.008899 0 M V30 33 H 6.910850 -1.060782 -0.973012 0 M V30 34 H 8.286185 1.007234 -0.648374 0 M V30 35 H 4.767125 3.237612 0.319658 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 19 M V30 7 1 3 4 M V30 8 1 3 11 M V30 9 1 4 5 M V30 10 1 4 27 M V30 11 1 5 6 M V30 12 1 5 10 M V30 13 1 6 7 M V30 14 1 6 28 M V30 15 1 7 8 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 9 10 M V30 20 1 9 31 M V30 21 1 10 32 M V30 22 1 11 12 M V30 23 1 12 13 M V30 24 1 12 18 M V30 25 1 13 14 M V30 26 1 13 33 M V30 27 1 14 15 M V30 28 1 14 34 M V30 29 1 15 16 M V30 30 1 15 17 M V30 31 1 17 18 M V30 32 1 17 35 M V30 33 1 18 19 M V30 34 1 19 20 M V30 35 1 20 21 M V30 36 1 20 22 M V30 END BOND M V30 END CTAB M END [\V3000]

a64f6eb13be64a7d00ecce00fc9f72de55fe08f03b69f66d2ee85ab1c7dcdf96

[H]C1C([H])C([H])C(N([H])C2NC3C([H])C([H])C(F)C([H])C3C(C(O)O)C2C([H])([H])[H])C([H])C1[H].[Li]

[XYZ] 35 Li1 H12 C17 N2 O2 F1 C 1.794 -1.175 0.597 C 3.172 -0.687 0.243 C 4.266 -1.589 0.090 N 4.088 -2.968 0.149 C 3.182 -3.632 -0.710 C 2.679 -3.012 -1.854 C 1.808 -3.701 -2.684 C 1.438 -5.006 -2.386 C 1.948 -5.625 -1.251 C 2.815 -4.944 -0.410 N 5.514 -1.200 -0.025 C 5.794 0.123 -0.107 C 7.145 0.512 -0.246 C 7.477 1.836 -0.387 C 6.447 2.785 -0.388 F 6.784 4.074 -0.528 C 5.126 2.460 -0.246 C 4.766 1.103 -0.100 C 3.432 0.658 0.114 C 2.298 1.665 0.186 O 2.167 2.493 -0.749 O 1.507 1.629 1.160 Li 0.605 2.749 0.090 H 1.740 -2.261 0.610 H 1.048 -0.798 -0.109 H 1.528 -0.811 1.592 H 4.974 -3.450 0.256 H 2.982 -2.001 -2.101 H 1.424 -3.218 -3.577 H 0.757 -5.539 -3.039 H 1.663 -6.645 -1.017 H 3.207 -5.422 0.480 H 7.908 -0.258 -0.242 H 8.506 2.159 -0.497 H 4.373 3.240 -0.251[\XYZ]

[V2000] ChemNLP 3D 35 36 0 0 0 0 0 0 0 0999 V2000 1.7937 -1.1750 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1719 -0.6866 0.2428 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2661 -1.5894 0.0902 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0878 -2.9678 0.1489 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1824 -3.6319 -0.7097 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6793 -3.0125 -1.8542 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8080 -3.7007 -2.6844 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4382 -5.0059 -2.3861 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9480 -5.6250 -1.2513 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8152 -4.9437 -0.4105 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5140 -1.1998 -0.0247 N 0 0 0 0 0 2 0 0 0 0 0 0 5.7941 0.1226 -0.1069 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1448 0.5120 -0.2459 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4768 1.8356 -0.3875 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4474 2.7848 -0.3876 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7837 4.0743 -0.5283 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1261 2.4602 -0.2459 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7665 1.1034 -0.0998 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4317 0.6581 0.1137 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2982 1.6652 0.1865 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1671 2.4932 -0.7488 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5068 1.6290 1.1601 O 0 0 0 0 0 1 0 0 0 0 0 0 0.6052 2.7494 0.0895 Li 0 0 0 0 0 15 0 0 0 0 0 0 1.7395 -2.2612 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0475 -0.7983 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5285 -0.8106 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9743 -3.4503 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9821 -2.0010 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4243 -3.2175 -3.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7571 -5.5385 -3.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -6.6448 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 -5.4221 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9079 -0.2582 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5056 2.1588 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 3.2400 -0.2513 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 19 1 0 3 4 1 0 3 11 1 0 4 5 1 0 4 27 1 0 5 6 1 0 5 10 1 0 6 7 1 0 6 28 1 0 7 8 1 0 7 29 1 0 8 9 1 0 8 30 1 0 9 10 1 0 9 31 1 0 10 32 1 0 11 12 1 0 12 13 1 0 12 18 1 0 13 14 1 0 13 33 1 0 14 15 1 0 14 34 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 35 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 35 36 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.793734 -1.175015 0.596892 0 M V30 2 C 3.171908 -0.686593 0.242829 0 VAL=3 M V30 3 C 4.266065 -1.589414 0.090165 0 VAL=3 M V30 4 N 4.087799 -2.967832 0.148856 0 M V30 5 C 3.182444 -3.631861 -0.709681 0 VAL=3 M V30 6 C 2.679302 -3.012474 -1.854233 0 VAL=3 M V30 7 C 1.807962 -3.700680 -2.684358 0 VAL=3 M V30 8 C 1.438163 -5.005883 -2.386061 0 VAL=3 M V30 9 C 1.947985 -5.624951 -1.251318 0 VAL=3 M V30 10 C 2.815209 -4.943749 -0.410462 0 VAL=3 M V30 11 N 5.514010 -1.199803 -0.024690 0 VAL=2 M V30 12 C 5.794077 0.122604 -0.106869 0 VAL=3 M V30 13 C 7.144768 0.511957 -0.245919 0 VAL=3 M V30 14 C 7.476841 1.835634 -0.387466 0 VAL=3 M V30 15 C 6.447352 2.784816 -0.387643 0 VAL=3 M V30 16 F 6.783709 4.074343 -0.528296 0 M V30 17 C 5.126094 2.460243 -0.245865 0 VAL=3 M V30 18 C 4.766499 1.103391 -0.099760 0 VAL=3 M V30 19 C 3.431708 0.658094 0.113686 0 VAL=3 M V30 20 C 2.298161 1.665173 0.186454 0 VAL=3 M V30 21 O 2.167127 2.493212 -0.748767 0 VAL=1 M V30 22 O 1.506774 1.628958 1.160123 0 VAL=1 M V30 23 Li 0.605223 2.749352 0.089539 0 VAL=-1 M V30 24 H 1.739541 -2.261247 0.610355 0 M V30 25 H 1.047509 -0.798339 -0.109002 0 M V30 26 H 1.528471 -0.810648 1.592463 0 M V30 27 H 4.974299 -3.450251 0.255546 0 M V30 28 H 2.982077 -2.001039 -2.100583 0 M V30 29 H 1.424338 -3.217510 -3.576625 0 M V30 30 H 0.757108 -5.538542 -3.038979 0 M V30 31 H 1.662955 -6.644811 -1.017304 0 M V30 32 H 3.207296 -5.422105 0.480114 0 M V30 33 H 7.907903 -0.258231 -0.242420 0 M V30 34 H 8.505610 2.158784 -0.496642 0 M V30 35 H 4.373324 3.240025 -0.251275 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 19 M V30 7 1 3 4 M V30 8 1 3 11 M V30 9 1 4 5 M V30 10 1 4 27 M V30 11 1 5 6 M V30 12 1 5 10 M V30 13 1 6 7 M V30 14 1 6 28 M V30 15 1 7 8 M V30 16 1 7 29 M V30 17 1 8 9 M V30 18 1 8 30 M V30 19 1 9 10 M V30 20 1 9 31 M V30 21 1 10 32 M V30 22 1 11 12 M V30 23 1 12 13 M V30 24 1 12 18 M V30 25 1 13 14 M V30 26 1 13 33 M V30 27 1 14 15 M V30 28 1 14 34 M V30 29 1 15 16 M V30 30 1 15 17 M V30 31 1 17 18 M V30 32 1 17 35 M V30 33 1 18 19 M V30 34 1 19 20 M V30 35 1 20 21 M V30 36 1 20 22 M V30 END BOND M V30 END CTAB M END [\V3000]

83fc3b5921a80096bd9af326b6e06ddda6ed9821075e52e99648242e7ec0a55e

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

[XYZ] 36 Li1 H14 C16 S1 N1 O3 C 9.920 1.992 7.417 S 9.118 0.965 6.164 C 7.792 1.931 5.590 C 6.992 1.342 4.599 C 5.910 2.016 4.080 C 5.601 3.319 4.511 C 4.393 3.966 3.994 O 3.466 3.231 3.549 C 4.173 5.398 4.064 C 2.832 5.823 4.246 C 2.512 7.151 4.368 C 3.532 8.110 4.318 C 4.854 7.757 4.103 C 5.908 8.792 4.014 C 6.216 9.100 2.445 O 5.686 10.113 2.010 O 6.954 8.259 1.918 C 5.175 6.384 3.904 N 6.437 6.056 3.515 C 6.396 3.896 5.512 C 7.471 3.214 6.044 Li 1.809 3.434 3.466 H 10.743 1.389 7.795 H 9.244 2.225 8.238 H 10.319 2.909 6.989 H 7.232 0.345 4.249 H 5.294 1.553 3.314 H 2.044 5.050 4.373 H 1.485 7.457 4.538 H 3.279 9.156 4.454 H 6.845 8.460 4.461 H 5.586 9.724 4.480 H 6.922 6.789 2.985 H 6.577 5.132 3.137 H 6.149 4.880 5.895 H 8.056 3.685 6.825[\XYZ]

[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 9.9199 1.9920 7.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1178 0.9646 6.1639 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7921 1.9306 5.5904 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9920 1.3424 4.5989 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9099 2.0161 4.0804 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6010 3.3188 4.5106 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3935 3.9657 3.9941 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4662 3.2314 3.5489 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1725 5.3981 4.0645 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8317 5.8230 4.2458 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5119 7.1514 4.3684 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5324 8.1099 4.3180 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8539 7.7570 4.1030 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9079 8.7922 4.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2155 9.0998 2.4446 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6858 10.1135 2.0103 O 0 0 0 0 0 1 0 0 0 0 0 0 6.9541 8.2587 1.9178 O 0 0 0 0 0 1 0 0 0 0 0 0 5.1745 6.3839 3.9043 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4375 6.0565 3.5151 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3959 3.8956 5.5117 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4712 3.2138 6.0444 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8092 3.4343 3.4661 Li 0 0 0 0 0 1 0 0 0 0 0 0 10.7430 1.3891 7.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2445 2.2253 8.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3187 2.9093 6.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2319 0.3448 4.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2943 1.5533 3.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 5.0503 4.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 7.4570 4.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 9.1556 4.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8454 8.4603 4.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5855 9.7237 4.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9219 6.7889 2.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5768 5.1321 3.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1489 4.8797 5.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0563 3.6848 6.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 26 1 0 5 6 1 0 5 27 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 9 1 0 8 22 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 28 1 0 11 12 1 0 11 29 1 0 12 13 1 0 12 30 1 0 13 14 1 0 13 18 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 18 19 1 0 19 33 1 0 19 34 1 0 20 21 1 0 20 35 1 0 21 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 9.919895 1.991980 7.417295 0 M V30 2 S 9.117757 0.964571 6.163893 0 M V30 3 C 7.792133 1.930614 5.590444 0 VAL=3 M V30 4 C 6.992004 1.342420 4.598900 0 VAL=3 M V30 5 C 5.909932 2.016110 4.080415 0 VAL=3 M V30 6 C 5.601020 3.318815 4.510610 0 VAL=3 M V30 7 C 4.393459 3.965651 3.994101 0 VAL=3 M V30 8 O 3.466195 3.231418 3.548906 0 M V30 9 C 4.172530 5.398121 4.064476 0 VAL=3 M V30 10 C 2.831729 5.822997 4.245843 0 VAL=3 M V30 11 C 2.511889 7.151389 4.368430 0 VAL=3 M V30 12 C 3.532356 8.109885 4.318016 0 VAL=3 M V30 13 C 4.853926 7.757018 4.102957 0 VAL=3 M V30 14 C 5.907853 8.792152 4.013921 0 M V30 15 C 6.215510 9.099776 2.444630 0 VAL=3 M V30 16 O 5.685759 10.113488 2.010261 0 VAL=1 M V30 17 O 6.954147 8.258735 1.917781 0 VAL=1 M V30 18 C 5.174547 6.383943 3.904339 0 VAL=3 M V30 19 N 6.437458 6.056450 3.515077 0 M V30 20 C 6.395935 3.895551 5.511659 0 VAL=3 M V30 21 C 7.471166 3.213823 6.044393 0 VAL=3 M V30 22 Li 1.809182 3.434258 3.466071 0 VAL=1 M V30 23 H 10.742964 1.389102 7.794743 0 M V30 24 H 9.244483 2.225281 8.237616 0 M V30 25 H 10.318722 2.909251 6.988846 0 M V30 26 H 7.231913 0.344828 4.248795 0 M V30 27 H 5.294259 1.553277 3.314167 0 M V30 28 H 2.044288 5.050269 4.372573 0 M V30 29 H 1.485021 7.457036 4.538258 0 M V30 30 H 3.279423 9.155641 4.453681 0 M V30 31 H 6.845421 8.460317 4.461310 0 M V30 32 H 5.585539 9.723735 4.480011 0 M V30 33 H 6.921927 6.788915 2.984907 0 M V30 34 H 6.576812 5.132054 3.137024 0 M V30 35 H 6.148946 4.879726 5.894917 0 M V30 36 H 8.056298 3.684800 6.825236 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 1 25 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 26 M V30 10 1 5 6 M V30 11 1 5 27 M V30 12 1 6 7 M V30 13 1 6 20 M V30 14 1 7 8 M V30 15 1 7 9 M V30 16 1 8 22 M V30 17 1 9 10 M V30 18 1 9 18 M V30 19 1 10 11 M V30 20 1 10 28 M V30 21 1 11 12 M V30 22 1 11 29 M V30 23 1 12 13 M V30 24 1 12 30 M V30 25 1 13 14 M V30 26 1 13 18 M V30 27 1 14 15 M V30 28 1 14 31 M V30 29 1 14 32 M V30 30 1 15 16 M V30 31 1 15 17 M V30 32 1 18 19 M V30 33 1 19 33 M V30 34 1 19 34 M V30 35 1 20 21 M V30 36 1 20 35 M V30 37 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]

d9f66b4b70c2584e748e109a2a446704f7f72c95c3c9a15faa7ff52819f023a6

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

[XYZ] 36 Li1 H14 C16 S1 N1 O3 C 9.706 0.336 6.150 S 9.520 2.110 6.471 C 7.989 2.538 5.775 C 7.128 1.666 5.104 C 5.937 2.125 4.579 C 5.581 3.481 4.673 C 4.292 3.919 4.139 O 3.375 3.074 3.963 C 3.992 5.327 3.884 C 2.698 5.770 4.255 C 2.343 7.092 4.122 C 3.240 7.990 3.533 C 4.480 7.586 3.066 C 5.395 8.537 2.396 C 6.650 8.896 3.372 O 6.553 9.977 3.936 O 7.530 8.026 3.393 C 4.879 6.234 3.265 N 6.050 5.805 2.710 C 6.437 4.350 5.377 C 7.615 3.885 5.915 Li 1.758 3.524 3.755 H 10.677 0.077 6.567 H 9.708 0.118 5.084 H 8.936 -0.245 6.651 H 7.383 0.620 4.992 H 5.273 1.438 4.059 H 2.029 5.061 4.780 H 1.380 7.440 4.477 H 2.937 9.024 3.411 H 4.882 9.467 2.151 H 5.822 8.106 1.489 H 6.792 6.512 2.670 H 6.371 4.884 2.969 H 6.153 5.389 5.511 H 8.262 4.562 6.460[\XYZ]

[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 9.7063 0.3361 6.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5197 2.1102 6.4711 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9890 2.5383 5.7748 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1284 1.6662 5.1044 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9366 2.1246 4.5792 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5806 3.4807 4.6729 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2915 3.9195 4.1394 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3754 3.0743 3.9633 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9923 5.3271 3.8838 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6976 5.7704 4.2550 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3433 7.0918 4.1220 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2396 7.9904 3.5330 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4800 7.5863 3.0660 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3954 8.5365 2.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6497 8.8955 3.3719 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5533 9.9773 3.9358 O 0 0 0 0 0 1 0 0 0 0 0 0 7.5299 8.0257 3.3929 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8790 6.2339 3.2646 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0500 5.8053 2.7100 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4366 4.3503 5.3769 C 0 0 0 0 0 3 0 0 0 0 0 0 7.6146 3.8845 5.9154 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7576 3.5244 3.7547 Li 0 0 0 0 0 1 0 0 0 0 0 0 10.6768 0.0767 6.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7077 0.1183 5.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9356 -0.2450 6.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3827 0.6203 4.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2731 1.4381 4.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 5.0607 4.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3805 7.4403 4.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 9.0238 3.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8825 9.4672 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8224 8.1056 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7918 6.5123 2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3710 4.8837 2.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1532 5.3894 5.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2622 4.5624 6.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 26 1 0 5 6 1 0 5 27 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 9 1 0 8 22 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 28 1 0 11 12 1 0 11 29 1 0 12 13 1 0 12 30 1 0 13 14 1 0 13 18 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 18 19 1 0 19 33 1 0 19 34 1 0 20 21 1 0 20 35 1 0 21 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 9.706318 0.336127 6.149776 0 M V30 2 S 9.519721 2.110213 6.471115 0 M V30 3 C 7.989014 2.538264 5.774771 0 VAL=3 M V30 4 C 7.128371 1.666208 5.104395 0 VAL=3 M V30 5 C 5.936575 2.124640 4.579190 0 VAL=3 M V30 6 C 5.580602 3.480656 4.672861 0 VAL=3 M V30 7 C 4.291525 3.919474 4.139402 0 VAL=3 M V30 8 O 3.375357 3.074298 3.963270 0 M V30 9 C 3.992268 5.327067 3.883780 0 VAL=3 M V30 10 C 2.697634 5.770384 4.255011 0 VAL=3 M V30 11 C 2.343311 7.091841 4.121953 0 VAL=3 M V30 12 C 3.239635 7.990360 3.532953 0 VAL=3 M V30 13 C 4.479986 7.586269 3.065967 0 VAL=3 M V30 14 C 5.395364 8.536503 2.395739 0 M V30 15 C 6.649697 8.895523 3.371921 0 VAL=3 M V30 16 O 6.553336 9.977308 3.935784 0 VAL=1 M V30 17 O 7.529885 8.025664 3.392911 0 VAL=1 M V30 18 C 4.879015 6.233944 3.264605 0 VAL=3 M V30 19 N 6.049964 5.805289 2.710047 0 M V30 20 C 6.436613 4.350275 5.376858 0 VAL=3 M V30 21 C 7.614556 3.884507 5.915416 0 VAL=3 M V30 22 Li 1.757638 3.524354 3.754690 0 VAL=1 M V30 23 H 10.676763 0.076668 6.566665 0 M V30 24 H 9.707702 0.118309 5.084227 0 M V30 25 H 8.935635 -0.244992 6.651172 0 M V30 26 H 7.382689 0.620291 4.991835 0 M V30 27 H 5.273144 1.438067 4.058757 0 M V30 28 H 2.029147 5.060691 4.779563 0 M V30 29 H 1.380492 7.440320 4.477344 0 M V30 30 H 2.936970 9.023833 3.411217 0 M V30 31 H 4.882490 9.467194 2.150867 0 M V30 32 H 5.822450 8.105622 1.488908 0 M V30 33 H 6.791818 6.512253 2.670160 0 M V30 34 H 6.371028 4.883691 2.969015 0 M V30 35 H 6.153166 5.389386 5.511286 0 M V30 36 H 8.262187 4.562367 6.459697 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 1 25 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 26 M V30 10 1 5 6 M V30 11 1 5 27 M V30 12 1 6 7 M V30 13 1 6 20 M V30 14 1 7 8 M V30 15 1 7 9 M V30 16 1 8 22 M V30 17 1 9 10 M V30 18 1 9 18 M V30 19 1 10 11 M V30 20 1 10 28 M V30 21 1 11 12 M V30 22 1 11 29 M V30 23 1 12 13 M V30 24 1 12 30 M V30 25 1 13 14 M V30 26 1 13 18 M V30 27 1 14 15 M V30 28 1 14 31 M V30 29 1 14 32 M V30 30 1 15 16 M V30 31 1 15 17 M V30 32 1 18 19 M V30 33 1 19 33 M V30 34 1 19 34 M V30 35 1 20 21 M V30 36 1 20 35 M V30 37 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]

dc2c31820a80f9f6fff07fb5801ac5ad23b9375e0ebc6ae83597d9ce9b896dd2

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

[XYZ] 36 Li1 H14 C16 S1 N1 O3 C 9.249 -0.415 5.838 S 8.410 0.729 6.947 C 7.353 1.726 5.934 C 6.946 1.390 4.651 C 6.117 2.254 3.948 C 5.700 3.459 4.505 C 4.789 4.373 3.705 O 3.705 3.926 3.351 C 5.300 5.698 3.430 C 6.647 6.019 3.740 C 7.139 7.284 3.546 C 6.308 8.283 3.018 C 5.002 8.019 2.657 C 4.141 9.095 2.095 C 3.021 9.538 3.176 O 1.923 8.986 3.003 O 3.398 10.351 4.015 C 4.476 6.711 2.871 N 3.200 6.462 2.508 C 6.086 3.779 5.807 C 6.906 2.916 6.515 Li 7.330 1.666 8.573 H 10.019 -0.895 6.440 H 9.720 0.133 5.022 H 8.565 -1.168 5.452 H 7.268 0.461 4.196 H 5.799 1.986 2.947 H 7.302 5.243 4.120 H 8.170 7.512 3.787 H 6.713 9.278 2.867 H 3.610 8.758 1.202 H 4.740 9.973 1.848 H 2.580 7.261 2.423 H 2.773 5.592 2.797 H 5.758 4.707 6.262 H 7.257 3.192 7.533[\XYZ]

[V2000] ChemNLP 3D 36 37 0 0 0 0 0 0 0 0999 V2000 9.2493 -0.4149 5.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4103 0.7286 6.9473 S 0 0 0 0 0 3 0 0 0 0 0 0 7.3532 1.7262 5.9335 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9463 1.3900 4.6507 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1167 2.2535 3.9480 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7004 3.4587 4.5046 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7892 4.3731 3.7047 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7046 3.9258 3.3514 O 0 0 0 0 0 1 0 0 0 0 0 0 5.3002 5.6983 3.4302 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6468 6.0193 3.7403 C 0 0 0 0 0 3 0 0 0 0 0 0 7.1385 7.2838 3.5462 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3075 8.2827 3.0184 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0017 8.0191 2.6572 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1407 9.0946 2.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 9.5376 3.1759 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9233 8.9864 3.0030 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3983 10.3514 4.0149 O 0 0 0 0 0 1 0 0 0 0 0 0 4.4758 6.7114 2.8709 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2002 6.4617 2.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0864 3.7795 5.8068 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9060 2.9158 6.5152 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3301 1.6663 8.5728 Li 0 0 0 0 0 1 0 0 0 0 0 0 10.0190 -0.8947 6.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7199 0.1330 5.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5653 -1.1679 5.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2676 0.4608 4.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7985 1.9861 2.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3021 5.2430 4.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1700 7.5118 3.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7131 9.2781 2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6101 8.7581 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7398 9.9731 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 7.2612 2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7728 5.5920 2.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 4.7072 6.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2565 3.1920 7.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 2 22 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 26 1 0 5 6 1 0 5 27 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 28 1 0 11 12 1 0 11 29 1 0 12 13 1 0 12 30 1 0 13 14 1 0 13 18 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 18 19 1 0 19 33 1 0 19 34 1 0 20 21 1 0 20 35 1 0 21 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 37 0 0 0 M V30 BEGIN ATOM M V30 1 C 9.249327 -0.414866 5.837555 0 M V30 2 S 8.410254 0.728646 6.947331 0 VAL=3 M V30 3 C 7.353168 1.726217 5.933526 0 VAL=3 M V30 4 C 6.946303 1.389979 4.650705 0 VAL=3 M V30 5 C 6.116673 2.253512 3.947977 0 VAL=3 M V30 6 C 5.700369 3.458681 4.504564 0 VAL=3 M V30 7 C 4.789210 4.373089 3.704748 0 VAL=3 M V30 8 O 3.704615 3.925839 3.351422 0 VAL=1 M V30 9 C 5.300161 5.698326 3.430227 0 VAL=3 M V30 10 C 6.646799 6.019316 3.740296 0 VAL=3 M V30 11 C 7.138518 7.283827 3.546181 0 VAL=3 M V30 12 C 6.307520 8.282724 3.018433 0 VAL=3 M V30 13 C 5.001671 8.019088 2.657189 0 VAL=3 M V30 14 C 4.140658 9.094648 2.094851 0 M V30 15 C 3.021051 9.537586 3.175923 0 VAL=3 M V30 16 O 1.923313 8.986397 3.002977 0 VAL=1 M V30 17 O 3.398319 10.351429 4.014854 0 VAL=1 M V30 18 C 4.475755 6.711413 2.870876 0 VAL=3 M V30 19 N 3.200174 6.461732 2.507954 0 M V30 20 C 6.086377 3.779487 5.806831 0 VAL=3 M V30 21 C 6.906023 2.915782 6.515184 0 VAL=3 M V30 22 Li 7.330127 1.666313 8.572812 0 VAL=1 M V30 23 H 10.019030 -0.894710 6.439951 0 M V30 24 H 9.719916 0.133008 5.022302 0 M V30 25 H 8.565273 -1.167928 5.452347 0 M V30 26 H 7.267597 0.460765 4.196266 0 M V30 27 H 5.798534 1.986078 2.946740 0 M V30 28 H 7.302084 5.243032 4.120386 0 M V30 29 H 8.170027 7.511796 3.787204 0 M V30 30 H 6.713121 9.278139 2.866803 0 M V30 31 H 3.610131 8.758086 1.201650 0 M V30 32 H 4.739830 9.973139 1.847813 0 M V30 33 H 2.579980 7.261161 2.422502 0 M V30 34 H 2.772809 5.591969 2.797300 0 M V30 35 H 5.757586 4.707207 6.261787 0 M V30 36 H 7.256512 3.191976 7.533205 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 1 25 M V30 5 1 2 3 M V30 6 1 2 22 M V30 7 1 3 4 M V30 8 1 3 21 M V30 9 1 4 5 M V30 10 1 4 26 M V30 11 1 5 6 M V30 12 1 5 27 M V30 13 1 6 7 M V30 14 1 6 20 M V30 15 1 7 8 M V30 16 1 7 9 M V30 17 1 9 10 M V30 18 1 9 18 M V30 19 1 10 11 M V30 20 1 10 28 M V30 21 1 11 12 M V30 22 1 11 29 M V30 23 1 12 13 M V30 24 1 12 30 M V30 25 1 13 14 M V30 26 1 13 18 M V30 27 1 14 15 M V30 28 1 14 31 M V30 29 1 14 32 M V30 30 1 15 16 M V30 31 1 15 17 M V30 32 1 18 19 M V30 33 1 19 33 M V30 34 1 19 34 M V30 35 1 20 21 M V30 36 1 20 35 M V30 37 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]

b0466d3f25409a013657507159c8eb33b892c737052c61199d3656d36432b6bd

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

[XYZ] 36 Li1 H14 C16 S1 N1 O3 C 9.315 -0.448 4.656 S 8.495 0.268 6.092 C 7.391 1.517 5.487 C 7.293 1.951 4.172 C 6.368 2.934 3.844 C 5.537 3.488 4.813 C 4.493 4.534 4.446 O 3.339 4.156 4.300 C 4.983 5.885 4.312 C 6.338 6.166 4.628 C 6.857 7.425 4.477 C 6.034 8.465 4.022 C 4.702 8.259 3.724 C 3.851 9.385 3.257 C 3.559 9.221 1.675 O 4.396 9.736 0.938 O 2.516 8.600 1.422 C 4.159 6.945 3.843 N 2.859 6.750 3.537 C 5.623 3.040 6.129 C 6.558 2.072 6.468 Li 8.479 1.901 7.588 H 9.957 -1.231 5.056 H 9.924 0.280 4.126 H 8.577 -0.892 3.989 H 7.927 1.528 3.402 H 6.294 3.266 2.814 H 6.968 5.364 5.003 H 7.895 7.623 4.719 H 6.454 9.461 3.923 H 4.360 10.340 3.407 H 2.890 9.400 3.774 H 2.414 7.411 2.905 H 2.495 5.810 3.544 H 4.959 3.440 6.887 H 6.590 1.657 7.496[\XYZ]

[V2000] ChemNLP 3D 36 36 0 0 0 0 0 0 0 0999 V2000 9.3151 -0.4477 4.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4948 0.2680 6.0920 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3908 1.5171 5.4873 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2935 1.9508 4.1723 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3684 2.9338 3.8440 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5375 3.4879 4.8129 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4926 4.5336 4.4464 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3389 4.1555 4.2997 O 0 0 0 0 0 1 0 0 0 0 0 0 4.9833 5.8855 4.3119 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3378 6.1662 4.6282 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8574 7.4245 4.4767 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0339 8.4652 4.0222 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7020 8.2589 3.7242 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8507 9.3854 3.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5593 9.2209 1.6752 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3963 9.7357 0.9381 O 0 0 0 0 0 1 0 0 0 0 0 0 2.5156 8.6005 1.4223 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1588 6.9454 3.8429 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8593 6.7497 3.5373 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6233 3.0396 6.1294 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5583 2.0720 6.4679 C 0 0 0 0 0 3 0 0 0 0 0 0 8.4789 1.9008 7.5882 Li 0 0 0 0 0 15 0 0 0 0 0 0 9.9575 -1.2309 5.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9243 0.2805 4.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5769 -0.8916 3.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9274 1.5276 3.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2938 3.2664 2.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9678 5.3638 5.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8950 7.6231 4.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4540 9.4606 3.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3598 10.3397 3.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8897 9.4003 3.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 7.4108 2.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 5.8102 3.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 3.4402 6.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5898 1.6572 7.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 26 1 0 5 6 1 0 5 27 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 28 1 0 11 12 1 0 11 29 1 0 12 13 1 0 12 30 1 0 13 14 1 0 13 18 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 18 19 1 0 19 33 1 0 19 34 1 0 20 21 1 0 20 35 1 0 21 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 36 0 0 0 M V30 BEGIN ATOM M V30 1 C 9.315068 -0.447734 4.656144 0 M V30 2 S 8.494802 0.267992 6.092047 0 M V30 3 C 7.390787 1.517058 5.487290 0 VAL=3 M V30 4 C 7.293476 1.950759 4.172298 0 VAL=3 M V30 5 C 6.368386 2.933842 3.843972 0 VAL=3 M V30 6 C 5.537451 3.487862 4.812864 0 VAL=3 M V30 7 C 4.492573 4.533640 4.446418 0 VAL=3 M V30 8 O 3.338914 4.155514 4.299674 0 VAL=1 M V30 9 C 4.983259 5.885461 4.311886 0 VAL=3 M V30 10 C 6.337770 6.166154 4.628209 0 VAL=3 M V30 11 C 6.857386 7.424546 4.476681 0 VAL=3 M V30 12 C 6.033948 8.465172 4.022186 0 VAL=3 M V30 13 C 4.701981 8.258950 3.724238 0 VAL=3 M V30 14 C 3.850668 9.385369 3.257140 0 M V30 15 C 3.559336 9.220894 1.675249 0 VAL=3 M V30 16 O 4.396301 9.735685 0.938094 0 VAL=1 M V30 17 O 2.515621 8.600477 1.422319 0 VAL=1 M V30 18 C 4.158773 6.945391 3.842883 0 VAL=3 M V30 19 N 2.859270 6.749698 3.537293 0 M V30 20 C 5.623346 3.039644 6.129400 0 VAL=3 M V30 21 C 6.558329 2.072016 6.467908 0 VAL=3 M V30 22 Li 8.478938 1.900779 7.588225 0 VAL=-1 M V30 23 H 9.957478 -1.230890 5.056115 0 M V30 24 H 9.924330 0.280492 4.126104 0 M V30 25 H 8.576920 -0.891567 3.989431 0 M V30 26 H 7.927372 1.527622 3.402099 0 M V30 27 H 6.293765 3.266350 2.813990 0 M V30 28 H 6.967841 5.363793 5.002658 0 M V30 29 H 7.895004 7.623074 4.718547 0 M V30 30 H 6.453966 9.460620 3.922715 0 M V30 31 H 4.359814 10.339721 3.407146 0 M V30 32 H 2.889725 9.400263 3.773760 0 M V30 33 H 2.414269 7.410765 2.904770 0 M V30 34 H 2.494965 5.810176 3.543988 0 M V30 35 H 4.959010 3.440199 6.887180 0 M V30 36 H 6.589826 1.657183 7.495502 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 1 25 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 26 M V30 10 1 5 6 M V30 11 1 5 27 M V30 12 1 6 7 M V30 13 1 6 20 M V30 14 1 7 8 M V30 15 1 7 9 M V30 16 1 9 10 M V30 17 1 9 18 M V30 18 1 10 11 M V30 19 1 10 28 M V30 20 1 11 12 M V30 21 1 11 29 M V30 22 1 12 13 M V30 23 1 12 30 M V30 24 1 13 14 M V30 25 1 13 18 M V30 26 1 14 15 M V30 27 1 14 31 M V30 28 1 14 32 M V30 29 1 15 16 M V30 30 1 15 17 M V30 31 1 18 19 M V30 32 1 19 33 M V30 33 1 19 34 M V30 34 1 20 21 M V30 35 1 20 35 M V30 36 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]

eec59f2745101375808ff440f987842987b501e4c9db505e4f51b1bf0480fa5e

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

[XYZ] 36 Li1 H14 C16 S1 N1 O3 C 8.223 -1.082 6.298 S 8.768 0.143 5.083 C 7.499 1.335 5.059 C 6.303 1.264 5.776 C 5.361 2.272 5.675 C 5.590 3.401 4.886 C 4.509 4.439 4.787 O 3.345 4.072 4.748 C 4.934 5.841 4.727 C 6.169 6.235 5.303 C 6.640 7.534 5.198 C 5.876 8.483 4.506 C 4.636 8.168 3.974 C 3.851 9.183 3.251 C 3.977 8.856 1.648 O 4.950 9.365 1.113 O 3.067 8.136 1.231 C 4.142 6.829 4.091 N 2.923 6.539 3.594 C 6.774 3.453 4.138 C 7.716 2.438 4.217 Li 7.893 5.343 4.531 H 9.021 -1.821 6.326 H 7.300 -1.569 5.993 H 8.111 -0.644 7.288 H 6.091 0.410 6.408 H 4.425 2.197 6.220 H 6.711 5.515 5.949 H 7.533 7.844 5.746 H 6.246 9.502 4.436 H 4.242 10.187 3.417 H 2.793 9.149 3.505 H 2.578 7.091 2.814 H 2.595 5.585 3.639 H 6.927 4.266 3.399 H 8.602 2.467 3.584[\XYZ]

[V2000] ChemNLP 3D 36 36 0 0 0 0 0 0 0 0999 V2000 8.2234 -1.0817 6.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7677 0.1426 5.0830 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4992 1.3354 5.0593 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3025 1.2640 5.7758 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3608 2.2721 5.6750 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5896 3.4012 4.8857 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5089 4.4395 4.7867 C 0 0 0 0 0 3 0 0 0 0 0 0 3.3455 4.0721 4.7478 O 0 0 0 0 0 1 0 0 0 0 0 0 4.9336 5.8414 4.7273 C 0 0 0 0 0 3 0 0 0 0 0 0 6.1692 6.2349 5.3035 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6404 7.5342 5.1983 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8762 8.4832 4.5055 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6362 8.1681 3.9742 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8510 9.1835 3.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 8.8558 1.6481 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9501 9.3652 1.1131 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0672 8.1357 1.2305 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1420 6.8295 4.0905 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9235 6.5387 3.5935 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7743 3.4532 4.1381 C 0 0 0 0 0 3 0 0 0 0 0 0 7.7155 2.4377 4.2172 C 0 0 0 0 0 3 0 0 0 0 0 0 7.8929 5.3428 4.5308 Li 0 0 0 0 0 15 0 0 0 0 0 0 9.0212 -1.8214 6.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2999 -1.5694 5.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1111 -0.6437 7.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0913 0.4097 6.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4252 2.1974 6.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7107 5.5147 5.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5334 7.8437 5.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2457 9.5022 4.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 10.1872 3.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7927 9.1489 3.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5782 7.0915 2.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 5.5853 3.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9266 4.2661 3.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6020 2.4672 3.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 3 1 0 3 4 1 0 3 21 1 0 4 5 1 0 4 26 1 0 5 6 1 0 5 27 1 0 6 7 1 0 6 20 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 18 1 0 10 11 1 0 10 28 1 0 11 12 1 0 11 29 1 0 12 13 1 0 12 30 1 0 13 14 1 0 13 18 1 0 14 15 1 0 14 31 1 0 14 32 1 0 15 16 1 0 15 17 1 0 18 19 1 0 19 33 1 0 19 34 1 0 20 21 1 0 20 35 1 0 21 36 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 36 0 0 0 M V30 BEGIN ATOM M V30 1 C 8.223404 -1.081717 6.297668 0 M V30 2 S 8.767708 0.142603 5.083007 0 M V30 3 C 7.499244 1.335409 5.059333 0 VAL=3 M V30 4 C 6.302525 1.263993 5.775830 0 VAL=3 M V30 5 C 5.360817 2.272117 5.675017 0 VAL=3 M V30 6 C 5.589590 3.401217 4.885650 0 VAL=3 M V30 7 C 4.508868 4.439487 4.786732 0 VAL=3 M V30 8 O 3.345498 4.072085 4.747815 0 VAL=1 M V30 9 C 4.933634 5.841446 4.727303 0 VAL=3 M V30 10 C 6.169200 6.234921 5.303467 0 VAL=3 M V30 11 C 6.640418 7.534175 5.198304 0 VAL=3 M V30 12 C 5.876185 8.483191 4.505528 0 VAL=3 M V30 13 C 4.636246 8.168109 3.974217 0 VAL=3 M V30 14 C 3.850963 9.183461 3.250650 0 M V30 15 C 3.976545 8.855785 1.648085 0 VAL=3 M V30 16 O 4.950119 9.365171 1.113107 0 VAL=1 M V30 17 O 3.067229 8.135744 1.230538 0 VAL=1 M V30 18 C 4.141993 6.829496 4.090538 0 VAL=3 M V30 19 N 2.923450 6.538748 3.593543 0 M V30 20 C 6.774264 3.453230 4.138090 0 VAL=3 M V30 21 C 7.715540 2.437711 4.217201 0 VAL=3 M V30 22 Li 7.892942 5.342784 4.530794 0 VAL=-1 M V30 23 H 9.021231 -1.821421 6.325896 0 M V30 24 H 7.299860 -1.569356 5.993375 0 M V30 25 H 8.111144 -0.643742 7.287942 0 M V30 26 H 6.091296 0.409725 6.407787 0 M V30 27 H 4.425171 2.197391 6.219814 0 M V30 28 H 6.710684 5.514657 5.949178 0 M V30 29 H 7.533445 7.843691 5.746411 0 M V30 30 H 6.245702 9.502174 4.435558 0 M V30 31 H 4.241751 10.187185 3.416832 0 M V30 32 H 2.792677 9.148919 3.504918 0 M V30 33 H 2.578179 7.091470 2.813865 0 M V30 34 H 2.595384 5.585326 3.639155 0 M V30 35 H 6.926571 4.266057 3.399017 0 M V30 36 H 8.602017 2.467240 3.584389 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 23 M V30 3 1 1 24 M V30 4 1 1 25 M V30 5 1 2 3 M V30 6 1 3 4 M V30 7 1 3 21 M V30 8 1 4 5 M V30 9 1 4 26 M V30 10 1 5 6 M V30 11 1 5 27 M V30 12 1 6 7 M V30 13 1 6 20 M V30 14 1 7 8 M V30 15 1 7 9 M V30 16 1 9 10 M V30 17 1 9 18 M V30 18 1 10 11 M V30 19 1 10 28 M V30 20 1 11 12 M V30 21 1 11 29 M V30 22 1 12 13 M V30 23 1 12 30 M V30 24 1 13 14 M V30 25 1 13 18 M V30 26 1 14 15 M V30 27 1 14 31 M V30 28 1 14 32 M V30 29 1 15 16 M V30 30 1 15 17 M V30 31 1 18 19 M V30 32 1 19 33 M V30 33 1 19 34 M V30 34 1 20 21 M V30 35 1 20 35 M V30 36 1 21 36 M V30 END BOND M V30 END CTAB M END [\V3000]

1cbd01ebebd0df2c3f0feff8f4cf73d982eb9a5b516c3215658ac56401a3e93b

[H]C1C(O)C2C([H])C3C(O)C([H])C(C45O[K]4O5)OC3C(C([H])([H])C([H])([H])C([H])([H])[H])C2OC1C(O)O[K]

[XYZ] 37 K2 H10 C17 O8 C 0.970 0.568 -0.109 C 2.478 0.363 -0.083 C 3.168 1.343 0.887 C 4.673 1.219 0.838 C 5.373 1.803 -0.224 O 4.630 2.383 -1.204 C 5.235 3.031 -2.240 C 4.059 3.525 -3.173 O 3.839 2.793 -4.149 O 3.377 4.456 -2.729 C 6.572 3.084 -2.376 C 7.471 2.441 -1.427 O 8.681 2.412 -1.544 C 6.774 1.799 -0.284 C 7.481 1.193 0.756 C 6.820 0.577 1.812 C 7.580 -0.034 2.929 O 8.797 -0.015 2.972 C 6.728 -0.623 3.955 C 5.383 -0.622 3.876 C 4.412 -1.266 4.972 O 3.222 -1.325 4.614 O 4.966 -1.616 6.001 O 4.725 -0.051 2.822 C 5.413 0.573 1.830 K 1.933 2.431 -2.633 K 2.168 -1.074 2.612 H 0.504 -0.141 -0.802 H 0.739 1.595 -0.440 H 0.545 0.412 0.895 H 2.876 0.524 -1.101 H 2.709 -0.671 0.225 H 2.807 1.149 1.914 H 2.878 2.372 0.619 H 7.016 3.606 -3.217 H 8.569 1.202 0.734 H 7.203 -1.072 4.820[\XYZ]

[V2000] ChemNLP 3D 37 41 0 0 0 0 0 0 0 0999 V2000 0.9695 0.5682 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4776 0.3634 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1676 1.3427 0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6726 1.2189 0.8380 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3735 1.8028 -0.2238 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6302 2.3834 -1.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2349 3.0306 -2.2400 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0593 3.5251 -3.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8387 2.7933 -4.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 4.4564 -2.7286 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5718 3.0837 -2.3757 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4711 2.4411 -1.4266 C 0 0 0 0 0 3 0 0 0 0 0 0 8.6811 2.4119 -1.5437 O 0 0 0 0 0 1 0 0 0 0 0 0 6.7744 1.7990 -0.2839 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4809 1.1932 0.7560 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8196 0.5773 1.8119 C 0 0 0 0 0 3 0 0 0 0 0 0 7.5803 -0.0337 2.9294 C 0 0 0 0 0 3 0 0 0 0 0 0 8.7967 -0.0145 2.9723 O 0 0 0 0 0 1 0 0 0 0 0 0 6.7277 -0.6231 3.9545 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3828 -0.6221 3.8761 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4124 -1.2662 4.9724 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2220 -1.3252 4.6136 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9663 -1.6156 6.0015 O 0 0 0 0 0 1 0 0 0 0 0 0 4.7252 -0.0514 2.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4127 0.5733 1.8305 C 0 0 0 0 0 3 0 0 0 0 0 0 1.9330 2.4307 -2.6327 K 0 0 0 0 0 3 0 0 0 0 0 0 2.1683 -1.0742 2.6122 K 0 0 0 0 0 1 0 0 0 0 0 0 0.5036 -0.1406 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 1.5948 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5449 0.4118 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 0.5238 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7094 -0.6715 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8068 1.1492 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8783 2.3721 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0164 3.6061 -3.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5689 1.2021 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2025 -1.0720 4.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 2 31 1 0 2 32 1 0 3 4 1 0 3 33 1 0 3 34 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 1 0 8 26 1 0 9 26 1 0 10 26 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 36 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 37 1 0 20 21 1 0 20 24 1 0 21 22 1 0 21 23 1 0 22 27 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 37 41 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.969536 0.568167 -0.108919 0 M V30 2 C 2.477644 0.363420 -0.083338 0 M V30 3 C 3.167576 1.342698 0.886791 0 M V30 4 C 4.672585 1.218884 0.838005 0 VAL=3 M V30 5 C 5.373492 1.802754 -0.223789 0 VAL=3 M V30 6 O 4.630222 2.383410 -1.203506 0 M V30 7 C 5.234889 3.030617 -2.240022 0 VAL=3 M V30 8 C 4.059290 3.525053 -3.172808 0 M V30 9 O 3.838714 2.793300 -4.148932 0 M V30 10 O 3.377048 4.456437 -2.728570 0 M V30 11 C 6.571812 3.083734 -2.375678 0 VAL=3 M V30 12 C 7.471080 2.441145 -1.426569 0 VAL=3 M V30 13 O 8.681058 2.411909 -1.543668 0 VAL=1 M V30 14 C 6.774436 1.798975 -0.283948 0 VAL=3 M V30 15 C 7.480944 1.193166 0.755992 0 VAL=3 M V30 16 C 6.819556 0.577299 1.811900 0 VAL=3 M V30 17 C 7.580278 -0.033655 2.929408 0 VAL=3 M V30 18 O 8.796685 -0.014550 2.972267 0 VAL=1 M V30 19 C 6.727739 -0.623076 3.954534 0 VAL=3 M V30 20 C 5.382752 -0.622128 3.876128 0 VAL=3 M V30 21 C 4.412405 -1.266239 4.972403 0 VAL=3 M V30 22 O 3.221967 -1.325181 4.613564 0 M V30 23 O 4.966301 -1.615645 6.001472 0 VAL=1 M V30 24 O 4.725204 -0.051439 2.822295 0 M V30 25 C 5.412683 0.573274 1.830484 0 VAL=3 M V30 26 K 1.932979 2.430715 -2.632717 0 VAL=3 M V30 27 K 2.168250 -1.074221 2.612249 0 VAL=1 M V30 28 H 0.503611 -0.140622 -0.802023 0 M V30 29 H 0.738696 1.594802 -0.439657 0 M V30 30 H 0.544921 0.411754 0.894756 0 M V30 31 H 2.875968 0.523763 -1.101032 0 M V30 32 H 2.709350 -0.671483 0.224660 0 M V30 33 H 2.806755 1.149175 1.914307 0 M V30 34 H 2.878341 2.372079 0.618578 0 M V30 35 H 7.016380 3.606086 -3.217014 0 M V30 36 H 8.568906 1.202130 0.733731 0 M V30 37 H 7.202546 -1.072007 4.819565 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 1 30 M V30 5 1 2 3 M V30 6 1 2 31 M V30 7 1 2 32 M V30 8 1 3 4 M V30 9 1 3 33 M V30 10 1 3 34 M V30 11 1 4 5 M V30 12 1 4 25 M V30 13 1 5 6 M V30 14 1 5 14 M V30 15 1 6 7 M V30 16 1 7 8 M V30 17 1 7 11 M V30 18 1 8 9 M V30 19 1 8 10 M V30 20 1 8 26 M V30 21 1 9 26 M V30 22 1 10 26 M V30 23 1 11 12 M V30 24 1 11 35 M V30 25 1 12 13 M V30 26 1 12 14 M V30 27 1 14 15 M V30 28 1 15 16 M V30 29 1 15 36 M V30 30 1 16 17 M V30 31 1 16 25 M V30 32 1 17 18 M V30 33 1 17 19 M V30 34 1 19 20 M V30 35 1 19 37 M V30 36 1 20 21 M V30 37 1 20 24 M V30 38 1 21 22 M V30 39 1 21 23 M V30 40 1 22 27 M V30 41 1 24 25 M V30 END BOND M V30 END CTAB M END [\V3000]

06f1f4379ef2ef7dac396402f23ca85a7fe5923181d2f5c884d5b2a84dcf9ecd

[H]C1C(O)C2C([H])C3C(O)C([H])C(C45O[K]4O5)OC3C(C([H])([H])C([H])([H])C([H])([H])[H])C2OC1C(O)O[K]

[XYZ] 37 K2 H10 C17 O8 C 2.495 1.757 1.464 C 2.306 0.884 0.225 C 3.434 -0.152 0.038 C 4.814 0.387 0.342 C 5.481 0.122 1.541 O 4.795 -0.542 2.508 C 5.313 -0.653 3.765 C 4.284 -1.209 4.842 O 4.787 -1.582 5.889 O 3.093 -1.153 4.478 C 6.568 -0.259 4.057 C 7.462 0.309 3.059 O 8.634 0.573 3.252 C 6.795 0.572 1.763 C 7.437 1.312 0.773 C 6.769 1.675 -0.394 C 7.385 2.571 -1.401 O 8.563 2.869 -1.378 C 6.420 3.104 -2.358 C 5.155 2.647 -2.425 C 3.946 3.314 -3.162 O 3.000 2.582 -3.479 O 3.995 4.554 -3.183 O 4.708 1.640 -1.631 C 5.453 1.220 -0.579 K 1.855 -1.193 2.565 K 1.980 4.020 -1.866 H 1.600 2.364 1.634 H 3.353 2.424 1.335 H 2.672 1.130 2.352 H 2.249 1.535 -0.669 H 1.356 0.329 0.318 H 3.413 -0.502 -1.000 H 3.233 -1.022 0.690 H 6.935 -0.368 5.072 H 8.453 1.656 0.936 H 6.737 3.912 -3.009[\XYZ]

[V2000] ChemNLP 3D 37 41 0 0 0 0 0 0 0 0999 V2000 2.4953 1.7567 1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 0.8835 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4337 -0.1520 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8137 0.3866 0.3420 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4807 0.1219 1.5415 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7946 -0.5422 2.5077 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3133 -0.6526 3.7648 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2838 -1.2090 4.8421 C 0 0 0 0 0 3 0 0 0 0 0 0 4.7872 -1.5818 5.8890 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0925 -1.1532 4.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5680 -0.2587 4.0568 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4623 0.3089 3.0586 C 0 0 0 0 0 3 0 0 0 0 0 0 8.6342 0.5727 3.2519 O 0 0 0 0 0 1 0 0 0 0 0 0 6.7951 0.5723 1.7634 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4367 1.3119 0.7729 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7690 1.6745 -0.3944 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3853 2.5715 -1.4009 C 0 0 0 0 0 3 0 0 0 0 0 0 8.5634 2.8687 -1.3776 O 0 0 0 0 0 1 0 0 0 0 0 0 6.4198 3.1044 -2.3584 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1551 2.6467 -2.4254 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9459 3.3143 -3.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0003 2.5821 -3.4791 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 4.5543 -3.1834 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7081 1.6398 -1.6312 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4528 1.2204 -0.5787 C 0 0 0 0 0 3 0 0 0 0 0 0 1.8547 -1.1928 2.5647 K 0 0 0 0 0 1 0 0 0 0 0 0 1.9802 4.0198 -1.8658 K 0 0 0 0 0 3 0 0 0 0 0 0 1.5999 2.3636 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 2.4243 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 1.1295 2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 1.5351 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3557 0.3289 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4127 -0.5021 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 -1.0217 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9348 -0.3680 5.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4534 1.6564 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7366 3.9119 -3.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 2 31 1 0 2 32 1 0 3 4 1 0 3 33 1 0 3 34 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 1 0 10 26 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 36 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 37 1 0 20 21 1 0 20 24 1 0 21 22 1 0 21 23 1 0 21 27 1 0 22 27 1 0 23 27 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 37 41 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.495332 1.756683 1.464421 0 M V30 2 C 2.306045 0.883521 0.225362 0 M V30 3 C 3.433692 -0.152013 0.038288 0 M V30 4 C 4.813722 0.386569 0.341979 0 VAL=3 M V30 5 C 5.480663 0.121916 1.541494 0 VAL=3 M V30 6 O 4.794620 -0.542178 2.507709 0 M V30 7 C 5.313311 -0.652640 3.764800 0 VAL=3 M V30 8 C 4.283770 -1.209004 4.842121 0 VAL=3 M V30 9 O 4.787248 -1.581764 5.888980 0 VAL=1 M V30 10 O 3.092546 -1.153224 4.478364 0 M V30 11 C 6.567999 -0.258725 4.056764 0 VAL=3 M V30 12 C 7.462311 0.308908 3.058566 0 VAL=3 M V30 13 O 8.634231 0.572712 3.251937 0 VAL=1 M V30 14 C 6.795077 0.572340 1.763409 0 VAL=3 M V30 15 C 7.436729 1.311946 0.772923 0 VAL=3 M V30 16 C 6.769000 1.674546 -0.394412 0 VAL=3 M V30 17 C 7.385311 2.571465 -1.400908 0 VAL=3 M V30 18 O 8.563421 2.868704 -1.377603 0 VAL=1 M V30 19 C 6.419827 3.104383 -2.358440 0 VAL=3 M V30 20 C 5.155128 2.646679 -2.425419 0 VAL=3 M V30 21 C 3.945868 3.314340 -3.161860 0 M V30 22 O 3.000281 2.582136 -3.479090 0 M V30 23 O 3.995230 4.554328 -3.183381 0 M V30 24 O 4.708066 1.639814 -1.631231 0 M V30 25 C 5.452789 1.220449 -0.578658 0 VAL=3 M V30 26 K 1.854690 -1.192835 2.564742 0 VAL=1 M V30 27 K 1.980218 4.019766 -1.865829 0 VAL=3 M V30 28 H 1.599888 2.363647 1.633819 0 M V30 29 H 3.353459 2.424256 1.335114 0 M V30 30 H 2.672215 1.129533 2.352237 0 M V30 31 H 2.248958 1.535143 -0.669461 0 M V30 32 H 1.355679 0.328874 0.317703 0 M V30 33 H 3.412739 -0.502095 -0.999848 0 M V30 34 H 3.233495 -1.021713 0.689738 0 M V30 35 H 6.934771 -0.368023 5.072161 0 M V30 36 H 8.453410 1.656386 0.935992 0 M V30 37 H 6.736573 3.911948 -3.008764 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 1 30 M V30 5 1 2 3 M V30 6 1 2 31 M V30 7 1 2 32 M V30 8 1 3 4 M V30 9 1 3 33 M V30 10 1 3 34 M V30 11 1 4 5 M V30 12 1 4 25 M V30 13 1 5 6 M V30 14 1 5 14 M V30 15 1 6 7 M V30 16 1 7 8 M V30 17 1 7 11 M V30 18 1 8 9 M V30 19 1 8 10 M V30 20 1 10 26 M V30 21 1 11 12 M V30 22 1 11 35 M V30 23 1 12 13 M V30 24 1 12 14 M V30 25 1 14 15 M V30 26 1 15 16 M V30 27 1 15 36 M V30 28 1 16 17 M V30 29 1 16 25 M V30 30 1 17 18 M V30 31 1 17 19 M V30 32 1 19 20 M V30 33 1 19 37 M V30 34 1 20 21 M V30 35 1 20 24 M V30 36 1 21 22 M V30 37 1 21 23 M V30 38 1 21 27 M V30 39 1 22 27 M V30 40 1 23 27 M V30 41 1 24 25 M V30 END BOND M V30 END CTAB M END [\V3000]

9507f14f9e64725902d25d97b25afa9d0d61f5bb75b9f2f65303a4ab724d2a04

[H]C1C(O)C2C([H])C3C(O)C([H])C(C(O)O[K])OC3C(C([H])([H])C([H])([H])C([H])([H])[H])C2OC1C(O)O[K]

[XYZ] 37 K2 H10 C17 O8 C 2.181 2.863 0.314 C 2.084 1.491 -0.359 C 2.985 0.434 0.281 C 4.446 0.795 0.461 C 5.206 1.521 -0.466 O 4.575 2.020 -1.557 C 5.224 2.793 -2.457 C 4.305 3.399 -3.586 O 4.907 3.978 -4.477 O 3.078 3.241 -3.409 C 6.540 3.060 -2.359 C 7.348 2.562 -1.265 O 8.534 2.803 -1.114 C 6.583 1.751 -0.281 C 7.215 1.259 0.857 C 6.487 0.583 1.831 C 7.092 0.172 3.114 O 8.293 0.184 3.355 C 6.121 -0.292 4.080 C 4.857 -0.637 3.732 C 3.935 -1.551 4.682 O 4.658 -2.253 5.421 O 2.733 -1.469 4.553 O 4.379 -0.355 2.517 C 5.115 0.345 1.605 K 1.029 3.153 -2.443 K 7.018 -2.482 5.674 H 1.434 3.550 -0.137 H 3.173 3.293 0.186 H 1.964 2.788 1.383 H 2.331 1.597 -1.431 H 1.040 1.136 -0.296 H 2.935 -0.473 -0.336 H 2.574 0.173 1.265 H 7.002 3.690 -3.109 H 8.279 1.426 0.988 H 6.472 -0.452 5.109[\XYZ]

[V2000] ChemNLP 3D 37 39 0 0 0 0 0 0 0 0999 V2000 2.1809 2.8627 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 1.4909 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 0.4342 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 0.7954 0.4615 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2057 1.5210 -0.4656 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5748 2.0199 -1.5569 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2237 2.7933 -2.4567 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3050 3.3988 -3.5859 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9071 3.9777 -4.4774 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0779 3.2413 -3.4094 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5398 3.0605 -2.3592 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3484 2.5622 -1.2648 C 0 0 0 0 0 3 0 0 0 0 0 0 8.5342 2.8028 -1.1140 O 0 0 0 0 0 1 0 0 0 0 0 0 6.5828 1.7508 -0.2811 C 0 0 0 0 0 3 0 0 0 0 0 0 7.2148 1.2595 0.8567 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4866 0.5835 1.8308 C 0 0 0 0 0 3 0 0 0 0 0 0 7.0919 0.1724 3.1143 C 0 0 0 0 0 3 0 0 0 0 0 0 8.2934 0.1839 3.3554 O 0 0 0 0 0 1 0 0 0 0 0 0 6.1211 -0.2921 4.0802 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8571 -0.6368 3.7318 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9346 -1.5505 4.6822 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6583 -2.2534 5.4215 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7325 -1.4694 4.5530 O 0 0 0 0 0 1 0 0 0 0 0 0 4.3793 -0.3554 2.5169 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1152 0.3447 1.6050 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0291 3.1525 -2.4430 K 0 0 0 0 0 1 0 0 0 0 0 0 7.0180 -2.4816 5.6740 K 0 0 0 0 0 1 0 0 0 0 0 0 1.4337 3.5499 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1726 3.2933 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 2.7879 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 1.5966 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 1.1362 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9350 -0.4731 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5744 0.1729 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0016 3.6896 -3.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2791 1.4265 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4720 -0.4518 5.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 2 31 1 0 2 32 1 0 3 4 1 0 3 33 1 0 3 34 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 1 0 10 26 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 36 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 37 1 0 20 21 1 0 20 24 1 0 21 22 1 0 21 23 1 0 22 27 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 37 39 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.180851 2.862673 0.313517 0 M V30 2 C 2.084163 1.490931 -0.358629 0 M V30 3 C 2.984647 0.434225 0.280991 0 M V30 4 C 4.445985 0.795353 0.461487 0 VAL=3 M V30 5 C 5.205730 1.520978 -0.465637 0 VAL=3 M V30 6 O 4.574850 2.019935 -1.556907 0 M V30 7 C 5.223735 2.793315 -2.456750 0 VAL=3 M V30 8 C 4.304964 3.398811 -3.585909 0 VAL=3 M V30 9 O 4.907133 3.977726 -4.477397 0 VAL=1 M V30 10 O 3.077946 3.241325 -3.409433 0 M V30 11 C 6.539815 3.060476 -2.359226 0 VAL=3 M V30 12 C 7.348430 2.562241 -1.264822 0 VAL=3 M V30 13 O 8.534200 2.802816 -1.113951 0 VAL=1 M V30 14 C 6.582770 1.750779 -0.281096 0 VAL=3 M V30 15 C 7.214754 1.259494 0.856656 0 VAL=3 M V30 16 C 6.486590 0.583450 1.830824 0 VAL=3 M V30 17 C 7.091922 0.172366 3.114293 0 VAL=3 M V30 18 O 8.293392 0.183872 3.355427 0 VAL=1 M V30 19 C 6.121054 -0.292141 4.080229 0 VAL=3 M V30 20 C 4.857137 -0.636772 3.731793 0 VAL=3 M V30 21 C 3.934563 -1.550516 4.682244 0 VAL=3 M V30 22 O 4.658288 -2.253401 5.421463 0 M V30 23 O 2.732531 -1.469353 4.552958 0 VAL=1 M V30 24 O 4.379303 -0.355392 2.516933 0 M V30 25 C 5.115217 0.344737 1.604968 0 VAL=3 M V30 26 K 1.029116 3.152534 -2.442999 0 VAL=1 M V30 27 K 7.018042 -2.481640 5.674002 0 VAL=1 M V30 28 H 1.433713 3.549934 -0.136622 0 M V30 29 H 3.172616 3.293303 0.185807 0 M V30 30 H 1.964035 2.787850 1.383362 0 M V30 31 H 2.330724 1.596638 -1.431302 0 M V30 32 H 1.040233 1.136157 -0.296042 0 M V30 33 H 2.935016 -0.473130 -0.336426 0 M V30 34 H 2.574412 0.172916 1.264559 0 M V30 35 H 7.001639 3.689605 -3.109398 0 M V30 36 H 8.279068 1.426486 0.987575 0 M V30 37 H 6.471991 -0.451832 5.108513 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 1 30 M V30 5 1 2 3 M V30 6 1 2 31 M V30 7 1 2 32 M V30 8 1 3 4 M V30 9 1 3 33 M V30 10 1 3 34 M V30 11 1 4 5 M V30 12 1 4 25 M V30 13 1 5 6 M V30 14 1 5 14 M V30 15 1 6 7 M V30 16 1 7 8 M V30 17 1 7 11 M V30 18 1 8 9 M V30 19 1 8 10 M V30 20 1 10 26 M V30 21 1 11 12 M V30 22 1 11 35 M V30 23 1 12 13 M V30 24 1 12 14 M V30 25 1 14 15 M V30 26 1 15 16 M V30 27 1 15 36 M V30 28 1 16 17 M V30 29 1 16 25 M V30 30 1 17 18 M V30 31 1 17 19 M V30 32 1 19 20 M V30 33 1 19 37 M V30 34 1 20 21 M V30 35 1 20 24 M V30 36 1 21 22 M V30 37 1 21 23 M V30 38 1 22 27 M V30 39 1 24 25 M V30 END BOND M V30 END CTAB M END [\V3000]

a3d364fbe23fe9b38a05d155de8c87039df85a99b675df4ad1799b275901d378

[H]C1C(O)C2C([H])C3C(O)C([H])C(C45O[K]4O5[K])OC3C(C([H])([H])C([H])([H])C([H])([H])[H])C2OC1C(O)O

[XYZ] 37 K2 H10 C17 O8 C 2.538 2.710 0.502 C 2.361 1.216 0.763 C 3.243 0.372 -0.176 C 4.718 0.571 0.083 C 5.361 -0.015 1.167 O 4.573 -0.717 2.040 C 5.037 -0.963 3.301 C 3.842 -1.009 4.295 O 4.078 -0.592 5.431 O 2.721 -1.259 3.798 C 6.342 -0.862 3.609 C 7.343 -0.446 2.616 O 8.541 -0.510 2.801 C 6.735 0.156 1.410 C 7.465 0.979 0.551 C 6.840 1.656 -0.493 C 7.561 2.662 -1.322 O 8.762 2.844 -1.206 C 6.685 3.415 -2.198 C 5.368 3.143 -2.329 C 4.273 4.033 -3.128 O 3.126 3.836 -2.740 O 4.771 4.779 -3.963 O 4.796 2.120 -1.656 C 5.468 1.444 -0.715 K 1.674 -1.386 1.721 K 2.704 1.193 4.544 H 1.797 3.284 1.064 H 2.419 2.926 -0.563 H 3.539 3.027 0.805 H 1.306 0.923 0.600 H 2.618 0.985 1.825 H 3.020 0.655 -1.212 H 2.987 -0.699 -0.052 H 6.675 -1.059 4.624 H 8.525 1.135 0.733 H 7.108 4.240 -2.758[\XYZ]

[V2000] ChemNLP 3D 37 41 0 0 0 0 0 0 0 0999 V2000 2.5377 2.7098 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 1.2155 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2426 0.3715 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 0.5708 0.0829 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3610 -0.0145 1.1671 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5728 -0.7167 2.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 -0.9626 3.3012 C 0 0 0 0 0 3 0 0 0 0 0 0 3.8422 -1.0095 4.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0784 -0.5918 5.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7211 -1.2588 3.7977 O 0 0 0 0 0 3 0 0 0 0 0 0 6.3416 -0.8622 3.6095 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3431 -0.4456 2.6162 C 0 0 0 0 0 3 0 0 0 0 0 0 8.5406 -0.5098 2.8009 O 0 0 0 0 0 1 0 0 0 0 0 0 6.7355 0.1559 1.4101 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4650 0.9793 0.5510 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8400 1.6560 -0.4930 C 0 0 0 0 0 3 0 0 0 0 0 0 7.5610 2.6615 -1.3221 C 0 0 0 0 0 3 0 0 0 0 0 0 8.7623 2.8439 -1.2061 O 0 0 0 0 0 1 0 0 0 0 0 0 6.6854 3.4145 -2.1985 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3680 3.1428 -2.3290 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2732 4.0331 -3.1284 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1264 3.8362 -2.7400 O 0 0 0 0 0 1 0 0 0 0 0 0 4.7709 4.7792 -3.9630 O 0 0 0 0 0 1 0 0 0 0 0 0 4.7964 2.1201 -1.6562 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4678 1.4436 -0.7147 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6744 -1.3860 1.7214 K 0 0 0 0 0 1 0 0 0 0 0 0 2.7041 1.1925 4.5436 K 0 0 0 0 0 3 0 0 0 0 0 0 1.7972 3.2836 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4192 2.9259 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5390 3.0267 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3057 0.9228 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 0.9846 1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 0.6547 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 -0.6990 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6748 -1.0587 4.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5245 1.1353 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1084 4.2401 -2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 3 1 0 2 31 1 0 2 32 1 0 3 4 1 0 3 33 1 0 3 34 1 0 4 5 1 0 4 25 1 0 5 6 1 0 5 14 1 0 6 7 1 0 7 8 1 0 7 11 1 0 8 9 1 0 8 10 1 0 8 27 1 0 9 27 1 0 10 26 1 0 10 27 1 0 11 12 1 0 11 35 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 36 1 0 16 17 1 0 16 25 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 37 1 0 20 21 1 0 20 24 1 0 21 22 1 0 21 23 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 37 41 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.537690 2.709838 0.502418 0 M V30 2 C 2.360806 1.215504 0.762693 0 M V30 3 C 3.242637 0.371519 -0.176486 0 M V30 4 C 4.717637 0.570826 0.082870 0 VAL=3 M V30 5 C 5.361003 -0.014520 1.167092 0 VAL=3 M V30 6 O 4.572831 -0.716730 2.040158 0 M V30 7 C 5.037041 -0.962625 3.301162 0 VAL=3 M V30 8 C 3.842205 -1.009456 4.294670 0 M V30 9 O 4.078407 -0.591779 5.431038 0 M V30 10 O 2.721137 -1.258767 3.797686 0 VAL=3 M V30 11 C 6.341593 -0.862247 3.609460 0 VAL=3 M V30 12 C 7.343121 -0.445613 2.616248 0 VAL=3 M V30 13 O 8.540594 -0.509820 2.800856 0 VAL=1 M V30 14 C 6.735463 0.155936 1.410097 0 VAL=3 M V30 15 C 7.465010 0.979299 0.551006 0 VAL=3 M V30 16 C 6.839985 1.655980 -0.493008 0 VAL=3 M V30 17 C 7.560986 2.661506 -1.322136 0 VAL=3 M V30 18 O 8.762325 2.843927 -1.206125 0 VAL=1 M V30 19 C 6.685439 3.414517 -2.198458 0 VAL=3 M V30 20 C 5.367985 3.142766 -2.328965 0 VAL=3 M V30 21 C 4.273204 4.033075 -3.128355 0 VAL=3 M V30 22 O 3.126370 3.836203 -2.739971 0 VAL=1 M V30 23 O 4.770938 4.779233 -3.962979 0 VAL=1 M V30 24 O 4.796379 2.120121 -1.656177 0 M V30 25 C 5.467843 1.443633 -0.714720 0 VAL=3 M V30 26 K 1.674387 -1.386021 1.721367 0 VAL=1 M V30 27 K 2.704111 1.192518 4.543587 0 VAL=3 M V30 28 H 1.797248 3.283640 1.064477 0 M V30 29 H 2.419194 2.925914 -0.563115 0 M V30 30 H 3.539029 3.026668 0.804653 0 M V30 31 H 1.305651 0.922830 0.599939 0 M V30 32 H 2.617893 0.984635 1.825323 0 M V30 33 H 3.020005 0.654733 -1.211724 0 M V30 34 H 2.987418 -0.699002 -0.051644 0 M V30 35 H 6.674754 -1.058668 4.623801 0 M V30 36 H 8.524526 1.135291 0.733328 0 M V30 37 H 7.108435 4.240103 -2.758193 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 28 M V30 3 1 1 29 M V30 4 1 1 30 M V30 5 1 2 3 M V30 6 1 2 31 M V30 7 1 2 32 M V30 8 1 3 4 M V30 9 1 3 33 M V30 10 1 3 34 M V30 11 1 4 5 M V30 12 1 4 25 M V30 13 1 5 6 M V30 14 1 5 14 M V30 15 1 6 7 M V30 16 1 7 8 M V30 17 1 7 11 M V30 18 1 8 9 M V30 19 1 8 10 M V30 20 1 8 27 M V30 21 1 9 27 M V30 22 1 10 26 M V30 23 1 10 27 M V30 24 1 11 12 M V30 25 1 11 35 M V30 26 1 12 13 M V30 27 1 12 14 M V30 28 1 14 15 M V30 29 1 15 16 M V30 30 1 15 36 M V30 31 1 16 17 M V30 32 1 16 25 M V30 33 1 17 18 M V30 34 1 17 19 M V30 35 1 19 20 M V30 36 1 19 37 M V30 37 1 20 21 M V30 38 1 20 24 M V30 39 1 21 22 M V30 40 1 21 23 M V30 41 1 24 25 M V30 END BOND M V30 END CTAB M END [\V3000]

d05550c6b526e5a0a51578f15d50b1792c69b6d2e51b5ec3c16a690a22e85ba6

[H]C1C([H])C([H])C(C2([H])N([H])C(C([H])([H])[H])O[K]3OP4(O[K]O34)OC2([H])[H])C([H])C1[H]

[XYZ] 31 K2 P1 H12 C10 N1 O5 C 3.685 -0.986 2.743 C 2.899 -0.251 1.687 O 1.670 -0.226 1.682 N 3.583 0.327 0.678 C 4.943 0.849 0.705 C 5.082 1.707 -0.584 O 4.092 2.668 -0.616 P 2.716 2.747 -1.751 O 2.177 1.294 -1.721 O 1.832 3.747 -1.055 O 3.347 3.098 -3.084 C 5.185 1.709 1.930 C 6.433 1.702 2.549 C 6.665 2.496 3.665 C 5.657 3.309 4.167 C 4.421 3.343 3.535 C 4.189 2.555 2.417 K 1.233 1.978 0.582 K 3.706 0.776 -3.517 H 2.994 -1.488 3.420 H 4.307 -0.297 3.314 H 4.332 -1.728 2.276 H 2.983 0.818 0.009 H 5.664 0.020 0.673 H 5.016 1.009 -1.465 H 6.082 2.174 -0.585 H 7.225 1.067 2.166 H 7.638 2.472 4.147 H 5.839 3.917 5.046 H 3.634 3.990 3.913 H 3.211 2.591 1.922[\XYZ]

[V2000] ChemNLP 3D 31 34 0 0 0 0 0 0 0 0999 V2000 3.6851 -0.9860 2.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 -0.2505 1.6872 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6702 -0.2265 1.6825 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5828 0.3269 0.6781 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9429 0.8486 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0825 1.7073 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 2.6682 -0.6158 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 2.7465 -1.7511 P 0 0 0 0 0 4 0 0 0 0 0 0 2.1774 1.2938 -1.7213 O 0 0 0 0 0 3 0 0 0 0 0 0 1.8322 3.7465 -1.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3466 3.0975 -3.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 1.7093 1.9295 C 0 0 0 0 0 3 0 0 0 0 0 0 6.4332 1.7019 2.5491 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6646 2.4959 3.6647 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6575 3.3091 4.1668 C 0 0 0 0 0 3 0 0 0 0 0 0 4.4210 3.3430 3.5353 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1893 2.5547 2.4172 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2330 1.9777 0.5818 K 0 0 0 0 0 3 0 0 0 0 0 0 3.7059 0.7762 -3.5166 K 0 0 0 0 0 2 0 0 0 0 0 0 2.9937 -1.4884 3.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3070 -0.2968 3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3317 -1.7276 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9828 0.8176 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6638 0.0198 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0157 1.0090 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0820 2.1742 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2253 1.0670 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6375 2.4721 4.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8385 3.9173 5.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6342 3.9900 3.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 2.5909 1.9223 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 3 18 1 0 4 5 1 0 4 23 1 0 5 6 1 0 5 12 1 0 5 24 1 0 6 7 1 0 6 25 1 0 6 26 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 9 18 1 0 9 19 1 0 10 18 1 0 11 19 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 31 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 34 0 0 0 M V30 BEGIN ATOM M V30 1 C 3.685126 -0.985952 2.742746 0 M V30 2 C 2.898675 -0.250505 1.687193 0 VAL=3 M V30 3 O 1.670189 -0.226480 1.682492 0 M V30 4 N 3.582762 0.326923 0.678139 0 M V30 5 C 4.942909 0.848603 0.704732 0 M V30 6 C 5.082451 1.707327 -0.584302 0 M V30 7 O 4.091703 2.668231 -0.615778 0 M V30 8 P 2.716017 2.746509 -1.751067 0 VAL=4 M V30 9 O 2.177355 1.293840 -1.721260 0 VAL=3 M V30 10 O 1.832226 3.746522 -1.055385 0 M V30 11 O 3.346571 3.097544 -3.084397 0 M V30 12 C 5.185339 1.709254 1.929536 0 VAL=3 M V30 13 C 6.433216 1.701892 2.549102 0 VAL=3 M V30 14 C 6.664576 2.495905 3.664708 0 VAL=3 M V30 15 C 5.657468 3.309078 4.166757 0 VAL=3 M V30 16 C 4.420952 3.342964 3.535293 0 VAL=3 M V30 17 C 4.189330 2.554682 2.417213 0 VAL=3 M V30 18 K 1.233033 1.977745 0.581788 0 VAL=3 M V30 19 K 3.705949 0.776170 -3.516562 0 VAL=2 M V30 20 H 2.993736 -1.488352 3.420350 0 M V30 21 H 4.307038 -0.296779 3.313962 0 M V30 22 H 4.331703 -1.727568 2.275946 0 M V30 23 H 2.982770 0.817596 0.009181 0 M V30 24 H 5.663761 0.019806 0.672993 0 M V30 25 H 5.015664 1.009043 -1.465307 0 M V30 26 H 6.081965 2.174185 -0.584644 0 M V30 27 H 7.225294 1.067004 2.165849 0 M V30 28 H 7.637549 2.472122 4.146603 0 M V30 29 H 5.838508 3.917255 5.045824 0 M V30 30 H 3.634208 3.989969 3.912886 0 M V30 31 H 3.210556 2.590868 1.922305 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 3 18 M V30 8 1 4 5 M V30 9 1 4 23 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 6 26 M V30 16 1 7 8 M V30 17 1 8 9 M V30 18 1 8 10 M V30 19 1 8 11 M V30 20 1 9 18 M V30 21 1 9 19 M V30 22 1 10 18 M V30 23 1 11 19 M V30 24 1 12 13 M V30 25 1 12 17 M V30 26 1 13 14 M V30 27 1 13 27 M V30 28 1 14 15 M V30 29 1 14 28 M V30 30 1 15 16 M V30 31 1 15 29 M V30 32 1 16 17 M V30 33 1 16 30 M V30 34 1 17 31 M V30 END BOND M V30 END CTAB M END [\V3000]

a16e11336cc0de085795efc15721fca6f93d4c4964e13102d33f9b030ad258f9

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

[XYZ] 31 K2 P1 H12 C10 N1 O5 C 2.639 -1.236 1.832 C 3.723 -0.326 1.299 O 4.850 -0.706 1.044 N 3.320 1.003 1.184 C 4.377 1.947 0.780 C 3.679 3.081 -0.002 O 3.513 2.658 -1.308 P 1.986 2.015 -2.004 O 1.715 0.754 -1.135 O 0.963 3.108 -1.742 O 2.452 1.730 -3.401 C 5.184 2.378 1.980 C 4.557 2.713 3.180 C 5.302 3.038 4.300 C 6.691 3.054 4.230 C 7.325 2.759 3.030 C 6.573 2.428 1.909 K 0.546 2.309 0.460 K 4.123 0.134 -1.625 H 1.679 -1.073 1.319 H 2.506 -1.017 2.898 H 2.940 -2.283 1.736 H 2.560 1.041 0.476 H 5.064 1.452 0.058 H 4.289 3.998 0.035 H 2.695 3.310 0.490 H 3.469 2.689 3.235 H 4.804 3.275 5.230 H 7.283 3.289 5.112 H 8.411 2.780 2.971 H 7.085 2.188 0.977[\XYZ]

[V2000] ChemNLP 3D 31 32 0 0 0 0 0 0 0 0999 V2000 2.6385 -1.2358 1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7233 -0.3262 1.2991 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8500 -0.7063 1.0438 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3202 1.0028 1.1842 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3771 1.9467 0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6785 3.0810 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5127 2.6576 -1.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 2.0152 -2.0039 P 0 0 0 0 0 4 0 0 0 0 0 0 1.7147 0.7541 -1.1350 O 0 0 0 0 0 3 0 0 0 0 0 0 0.9626 3.1080 -1.7417 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4523 1.7296 -3.4010 O 0 0 0 0 0 1 0 0 0 0 0 0 5.1835 2.3778 1.9799 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5568 2.7129 3.1799 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3022 3.0381 4.3002 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6908 3.0539 4.2297 C 0 0 0 0 0 3 0 0 0 0 0 0 7.3245 2.7588 3.0300 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5729 2.4279 1.9086 C 0 0 0 0 0 3 0 0 0 0 0 0 0.5459 2.3094 0.4598 K 0 0 0 0 0 2 0 0 0 0 0 0 4.1231 0.1345 -1.6255 K 0 0 0 0 0 1 0 0 0 0 0 0 1.6794 -1.0734 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 -1.0166 2.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 -2.2834 1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 1.0407 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0639 1.4520 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 3.9976 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 3.3103 0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 2.6890 3.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8039 3.2746 5.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2827 3.2892 5.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4111 2.7798 2.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0851 2.1881 0.9773 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 4 5 1 0 4 23 1 0 5 6 1 0 5 12 1 0 5 24 1 0 6 7 1 0 6 25 1 0 6 26 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 9 18 1 0 9 19 1 0 10 18 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 31 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 32 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.638540 -1.235779 1.832298 0 M V30 2 C 3.723309 -0.326168 1.299096 0 VAL=3 M V30 3 O 4.849988 -0.706293 1.043822 0 VAL=1 M V30 4 N 3.320167 1.002808 1.184217 0 M V30 5 C 4.377146 1.946733 0.780089 0 M V30 6 C 3.678541 3.080990 -0.001700 0 M V30 7 O 3.512708 2.657617 -1.307961 0 M V30 8 P 1.986013 2.015227 -2.003904 0 VAL=4 M V30 9 O 1.714658 0.754121 -1.134983 0 VAL=3 M V30 10 O 0.962616 3.108042 -1.741689 0 M V30 11 O 2.452339 1.729604 -3.400956 0 VAL=1 M V30 12 C 5.183530 2.377804 1.979871 0 VAL=3 M V30 13 C 4.556771 2.712897 3.179880 0 VAL=3 M V30 14 C 5.302202 3.038092 4.300206 0 VAL=3 M V30 15 C 6.690820 3.053915 4.229654 0 VAL=3 M V30 16 C 7.324526 2.758847 3.030013 0 VAL=3 M V30 17 C 6.572896 2.427914 1.908618 0 VAL=3 M V30 18 K 0.545935 2.309403 0.459833 0 VAL=2 M V30 19 K 4.123143 0.134477 -1.625451 0 VAL=1 M V30 20 H 1.679382 -1.073371 1.318897 0 M V30 21 H 2.505650 -1.016621 2.897560 0 M V30 22 H 2.939999 -2.283363 1.735721 0 M V30 23 H 2.559697 1.040725 0.475545 0 M V30 24 H 5.063917 1.451952 0.057888 0 M V30 25 H 4.288570 3.997581 0.035452 0 M V30 26 H 2.694721 3.310340 0.489799 0 M V30 27 H 3.468971 2.689024 3.234907 0 M V30 28 H 4.803944 3.274649 5.230066 0 M V30 29 H 7.282670 3.289244 5.111638 0 M V30 30 H 8.411142 2.779799 2.971131 0 M V30 31 H 7.085128 2.188137 0.977332 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 4 5 M V30 8 1 4 23 M V30 9 1 5 6 M V30 10 1 5 12 M V30 11 1 5 24 M V30 12 1 6 7 M V30 13 1 6 25 M V30 14 1 6 26 M V30 15 1 7 8 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 9 19 M V30 21 1 10 18 M V30 22 1 12 13 M V30 23 1 12 17 M V30 24 1 13 14 M V30 25 1 13 27 M V30 26 1 14 15 M V30 27 1 14 28 M V30 28 1 15 16 M V30 29 1 15 29 M V30 30 1 16 17 M V30 31 1 16 30 M V30 32 1 17 31 M V30 END BOND M V30 END CTAB M END [\V3000]

9f199a90dde25238338fdf3555b77b1131416661e1bb7eeb208400ba2f8a9f02

[H]C1C([H])C([H])C(C([H])(N([H])C(O)C([H])([H])[H])C([H])([H])OP23O[K]O2[K]O3)C([H])C1[H]

[XYZ] 31 K2 P1 H12 C10 N1 O5 C 2.277 -0.989 1.848 C 3.715 -0.489 1.733 O 4.580 -0.803 2.525 N 3.901 0.330 0.673 C 5.074 1.188 0.507 C 4.761 2.073 -0.727 O 3.531 2.697 -0.549 P 2.081 2.403 -1.556 O 2.538 2.679 -2.973 O 1.811 0.893 -1.298 O 1.097 3.321 -0.886 C 5.335 2.057 1.721 C 4.304 2.502 2.540 C 4.572 3.318 3.633 C 5.873 3.719 3.899 C 6.907 3.295 3.072 C 6.641 2.472 1.989 K 1.289 1.763 1.091 K 3.228 0.413 -3.232 H 2.277 -2.039 2.135 H 1.709 -0.849 0.918 H 1.790 -0.411 2.651 H 3.086 0.644 0.144 H 5.957 0.564 0.302 H 4.759 1.411 -1.634 H 5.561 2.818 -0.849 H 3.268 2.195 2.347 H 3.757 3.640 4.282 H 6.087 4.353 4.753 H 7.927 3.610 3.268 H 7.454 2.134 1.354[\XYZ]

[V2000] ChemNLP 3D 31 33 0 0 0 0 0 0 0 0999 V2000 2.2771 -0.9890 1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7151 -0.4890 1.7325 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5799 -0.8029 2.5248 O 0 0 0 0 0 1 0 0 0 0 0 0 3.9015 0.3299 0.6728 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0740 1.1879 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7606 2.0734 -0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 2.6968 -0.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 2.4029 -1.5556 P 0 0 0 0 0 4 0 0 0 0 0 0 2.5377 2.6787 -2.9731 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 0.8933 -1.2980 O 0 0 0 0 0 3 0 0 0 0 0 0 1.0970 3.3206 -0.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3349 2.0567 1.7215 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3036 2.5016 2.5401 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5719 3.3176 3.6328 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8734 3.7185 3.8994 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9075 3.2953 3.0719 C 0 0 0 0 0 3 0 0 0 0 0 0 6.6405 2.4715 1.9895 C 0 0 0 0 0 3 0 0 0 0 0 0 1.2891 1.7632 1.0910 K 0 0 0 0 0 2 0 0 0 0 0 0 3.2284 0.4132 -3.2319 K 0 0 0 0 0 2 0 0 0 0 0 0 2.2768 -2.0386 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 -0.8485 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 -0.4109 2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0862 0.6442 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9566 0.5641 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 1.4107 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5609 2.8185 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 2.1954 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7569 3.6401 4.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0870 4.3530 4.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9267 3.6105 3.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4537 2.1335 1.3544 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 4 5 1 0 4 23 1 0 5 6 1 0 5 12 1 0 5 24 1 0 6 7 1 0 6 25 1 0 6 26 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 9 19 1 0 10 18 1 0 10 19 1 0 11 18 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 31 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 33 0 0 0 M V30 BEGIN ATOM M V30 1 C 2.277061 -0.988967 1.847974 0 M V30 2 C 3.715087 -0.489028 1.732531 0 VAL=3 M V30 3 O 4.579851 -0.802944 2.524850 0 VAL=1 M V30 4 N 3.901490 0.329863 0.672847 0 M V30 5 C 5.074049 1.187908 0.507354 0 M V30 6 C 4.760560 2.073423 -0.727225 0 M V30 7 O 3.531436 2.696774 -0.548838 0 M V30 8 P 2.081438 2.402882 -1.555557 0 VAL=4 M V30 9 O 2.537658 2.678688 -2.973083 0 M V30 10 O 1.810960 0.893262 -1.297987 0 VAL=3 M V30 11 O 1.097037 3.320646 -0.886114 0 M V30 12 C 5.334868 2.056683 1.721469 0 VAL=3 M V30 13 C 4.303575 2.501592 2.540145 0 VAL=3 M V30 14 C 4.571881 3.317620 3.632766 0 VAL=3 M V30 15 C 5.873357 3.718529 3.899387 0 VAL=3 M V30 16 C 6.907450 3.295339 3.071886 0 VAL=3 M V30 17 C 6.640543 2.471506 1.989460 0 VAL=3 M V30 18 K 1.289118 1.763237 1.091014 0 VAL=2 M V30 19 K 3.228428 0.413239 -3.231928 0 VAL=2 M V30 20 H 2.276777 -2.038565 2.134712 0 M V30 21 H 1.708954 -0.848503 0.917979 0 M V30 22 H 1.789515 -0.410875 2.650894 0 M V30 23 H 3.086190 0.644197 0.143674 0 M V30 24 H 5.956642 0.564137 0.301648 0 M V30 25 H 4.758512 1.410723 -1.633628 0 M V30 26 H 5.560859 2.818464 -0.849218 0 M V30 27 H 3.268181 2.195370 2.346820 0 M V30 28 H 3.756929 3.640116 4.282381 0 M V30 29 H 6.087050 4.352971 4.752847 0 M V30 30 H 7.926678 3.610499 3.268122 0 M V30 31 H 7.453669 2.133550 1.354434 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 4 5 M V30 8 1 4 23 M V30 9 1 5 6 M V30 10 1 5 12 M V30 11 1 5 24 M V30 12 1 6 7 M V30 13 1 6 25 M V30 14 1 6 26 M V30 15 1 7 8 M V30 16 1 8 9 M V30 17 1 8 10 M V30 18 1 8 11 M V30 19 1 9 19 M V30 20 1 10 18 M V30 21 1 10 19 M V30 22 1 11 18 M V30 23 1 12 13 M V30 24 1 12 17 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 16 M V30 30 1 15 29 M V30 31 1 16 17 M V30 32 1 16 30 M V30 33 1 17 31 M V30 END BOND M V30 END CTAB M END [\V3000]

cac833a8ffa63038bad82baf40078e977e0166bc7abdd3a2cdc5bbf8693a1961

[H]C1C([H])C([H])C(C([H])(N([H])C(O[K])C([H])([H])[H])C([H])([H])O[K]23OP2(O)O3)C([H])C1[H]

[XYZ] 31 K2 P1 H12 C10 N1 O5 C 1.776 -0.401 0.900 C 1.383 0.952 1.413 O 0.259 1.180 1.866 N 2.297 1.949 1.448 C 3.647 1.921 0.898 C 3.672 2.642 -0.482 O 4.655 2.112 -1.292 P 4.395 0.320 -1.832 O 4.893 -0.522 -0.697 O 2.877 0.361 -2.046 O 5.198 0.374 -3.114 C 4.646 2.502 1.875 C 4.313 2.829 3.189 C 5.264 3.350 4.059 C 6.567 3.545 3.626 C 6.913 3.216 2.321 C 5.962 2.700 1.455 K 1.184 1.555 3.972 K 3.616 2.254 -3.548 H 0.944 -1.093 1.048 H 2.667 -0.779 1.408 H 2.000 -0.338 -0.171 H 1.890 2.869 1.614 H 3.917 0.876 0.704 H 3.849 3.722 -0.317 H 2.663 2.513 -0.953 H 3.286 2.681 3.564 H 4.978 3.606 5.076 H 7.308 3.952 4.304 H 7.932 3.359 1.980 H 6.241 2.439 0.439[\XYZ]

[V2000] ChemNLP 3D 31 33 0 0 0 0 0 0 0 0999 V2000 1.7757 -0.4010 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 0.9523 1.4127 C 0 0 0 0 0 3 0 0 0 0 0 0 0.2586 1.1805 1.8661 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 1.9489 1.4478 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6466 1.9214 0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6716 2.6419 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 2.1116 -1.2917 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3950 0.3199 -1.8318 P 0 0 0 0 0 4 0 0 0 0 0 0 4.8929 -0.5216 -0.6973 O 0 0 0 0 0 1 0 0 0 0 0 0 2.8775 0.3612 -2.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1984 0.3742 -3.1138 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6457 2.5021 1.8750 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3128 2.8290 3.1887 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2635 3.3496 4.0589 C 0 0 0 0 0 3 0 0 0 0 0 0 6.5668 3.5452 3.6261 C 0 0 0 0 0 3 0 0 0 0 0 0 6.9126 3.2162 2.3214 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9624 2.7000 1.4548 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1843 1.5545 3.9725 K 0 0 0 0 0 1 0 0 0 0 0 0 3.6160 2.2542 -3.5485 K 0 0 0 0 0 4 0 0 0 0 0 0 0.9441 -1.0933 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6671 -0.7790 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9999 -0.3384 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8898 2.8689 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9169 0.8757 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8489 3.7216 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6629 2.5128 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 2.6808 3.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9780 3.6063 5.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3083 3.9520 4.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9315 3.3595 1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2410 2.4393 0.4394 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 3 18 1 0 4 5 1 0 4 23 1 0 5 6 1 0 5 12 1 0 5 24 1 0 6 7 1 0 6 25 1 0 6 26 1 0 7 19 1 0 8 9 1 0 8 10 1 0 8 11 1 0 8 19 1 0 10 19 1 0 11 19 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 31 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 33 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.775670 -0.400956 0.899968 0 M V30 2 C 1.383358 0.952310 1.412712 0 VAL=3 M V30 3 O 0.258631 1.180486 1.866087 0 M V30 4 N 2.297136 1.948938 1.447836 0 M V30 5 C 3.646594 1.921407 0.898115 0 M V30 6 C 3.671559 2.641890 -0.482073 0 M V30 7 O 4.654959 2.111633 -1.291701 0 M V30 8 P 4.394990 0.319854 -1.831751 0 VAL=4 M V30 9 O 4.892942 -0.521564 -0.697331 0 VAL=1 M V30 10 O 2.877484 0.361199 -2.046018 0 M V30 11 O 5.198427 0.374182 -3.113811 0 M V30 12 C 4.645678 2.502127 1.874952 0 VAL=3 M V30 13 C 4.312844 2.828975 3.188748 0 VAL=3 M V30 14 C 5.263505 3.349632 4.058926 0 VAL=3 M V30 15 C 6.566848 3.545151 3.626055 0 VAL=3 M V30 16 C 6.912563 3.216217 2.321398 0 VAL=3 M V30 17 C 5.962382 2.699994 1.454821 0 VAL=3 M V30 18 K 1.184279 1.554529 3.972475 0 VAL=1 M V30 19 K 3.616001 2.254249 -3.548457 0 VAL=4 M V30 20 H 0.944150 -1.093303 1.048470 0 M V30 21 H 2.667063 -0.779007 1.408406 0 M V30 22 H 1.999866 -0.338417 -0.170598 0 M V30 23 H 1.889801 2.868926 1.614355 0 M V30 24 H 3.916944 0.875679 0.704276 0 M V30 25 H 3.848909 3.721638 -0.317207 0 M V30 26 H 2.662859 2.512824 -0.953019 0 M V30 27 H 3.285878 2.680813 3.563666 0 M V30 28 H 4.977978 3.606346 5.075686 0 M V30 29 H 7.308280 3.952002 4.303766 0 M V30 30 H 7.931533 3.359452 1.980003 0 M V30 31 H 6.240987 2.439270 0.439356 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 3 18 M V30 8 1 4 5 M V30 9 1 4 23 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 6 26 M V30 16 1 7 19 M V30 17 1 8 9 M V30 18 1 8 10 M V30 19 1 8 11 M V30 20 1 8 19 M V30 21 1 10 19 M V30 22 1 11 19 M V30 23 1 12 13 M V30 24 1 12 17 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 16 M V30 30 1 15 29 M V30 31 1 16 17 M V30 32 1 16 30 M V30 33 1 17 31 M V30 END BOND M V30 END CTAB M END [\V3000]

5d26764059fa84f3168bd909eb3f51688967f0fdd3069edefa25b9a13b69b49d

[H]C1C([H])C([H])C(C([H])(N([H])C(O[K])C([H])([H])[H])C([H])([H])O[K]23OP2(O)O3)C([H])C1[H]

[XYZ] 31 K2 P1 H12 C10 N1 O5 C 1.161 -0.082 1.383 C 1.256 1.359 1.803 O 0.648 1.776 2.786 N 1.957 2.245 1.040 C 3.295 1.954 0.510 C 3.542 2.670 -0.838 O 4.714 2.217 -1.399 P 4.814 0.355 -1.731 O 3.349 0.109 -2.102 O 5.756 0.401 -2.914 O 5.302 -0.247 -0.450 C 4.303 2.336 1.580 C 5.131 1.368 2.154 C 6.009 1.708 3.179 C 6.072 3.020 3.643 C 5.272 3.998 3.056 C 4.396 3.657 2.030 K 2.671 2.095 4.018 K 3.869 1.901 -3.737 H 1.045 -0.712 2.270 H 2.001 -0.429 0.784 H 0.256 -0.186 0.781 H 1.851 3.196 1.396 H 3.358 0.881 0.305 H 3.591 3.763 -0.669 H 2.659 2.451 -1.501 H 5.136 0.355 1.754 H 6.677 0.954 3.589 H 6.774 3.291 4.427 H 5.362 5.036 3.365 H 3.812 4.444 1.552[\XYZ]

[V2000] ChemNLP 3D 31 33 0 0 0 0 0 0 0 0999 V2000 1.1614 -0.0822 1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 1.3591 1.8030 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6482 1.7762 2.7861 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9567 2.2447 1.0398 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2954 1.9539 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5416 2.6703 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7136 2.2174 -1.3995 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8138 0.3555 -1.7309 P 0 0 0 0 0 4 0 0 0 0 0 0 3.3492 0.1090 -2.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7558 0.4011 -2.9142 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3023 -0.2472 -0.4495 O 0 0 0 0 0 1 0 0 0 0 0 0 4.3033 2.3359 1.5800 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1308 1.3681 2.1538 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0091 1.7080 3.1792 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0715 3.0196 3.6428 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2715 3.9976 3.0565 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3955 3.6573 2.0298 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6706 2.0946 4.0180 K 0 0 0 0 0 1 0 0 0 0 0 0 3.8691 1.9013 -3.7371 K 0 0 0 0 0 4 0 0 0 0 0 0 1.0452 -0.7120 2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 -0.4287 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2559 -0.1857 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 3.1962 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3579 0.8813 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5908 3.7629 -0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 2.4513 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1356 0.3549 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6772 0.9536 3.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 3.2908 4.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3622 5.0361 3.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 4.4442 1.5515 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 3 18 1 0 4 5 1 0 4 23 1 0 5 6 1 0 5 12 1 0 5 24 1 0 6 7 1 0 6 25 1 0 6 26 1 0 7 19 1 0 8 9 1 0 8 10 1 0 8 11 1 0 8 19 1 0 9 19 1 0 10 19 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 31 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 33 0 0 0 M V30 BEGIN ATOM M V30 1 C 1.161429 -0.082175 1.383450 0 M V30 2 C 1.256169 1.359144 1.803031 0 VAL=3 M V30 3 O 0.648205 1.776193 2.786125 0 M V30 4 N 1.956742 2.244702 1.039834 0 M V30 5 C 3.295391 1.953910 0.509957 0 M V30 6 C 3.541611 2.670298 -0.838073 0 M V30 7 O 4.713566 2.217408 -1.399477 0 M V30 8 P 4.813782 0.355477 -1.730880 0 VAL=4 M V30 9 O 3.349250 0.109043 -2.102273 0 M V30 10 O 5.755847 0.401098 -2.914177 0 M V30 11 O 5.302321 -0.247212 -0.449546 0 VAL=1 M V30 12 C 4.303333 2.335914 1.579987 0 VAL=3 M V30 13 C 5.130841 1.368073 2.153763 0 VAL=3 M V30 14 C 6.009138 1.707971 3.179244 0 VAL=3 M V30 15 C 6.071507 3.019617 3.642832 0 VAL=3 M V30 16 C 5.271538 3.997600 3.056462 0 VAL=3 M V30 17 C 4.395536 3.657256 2.029826 0 VAL=3 M V30 18 K 2.670563 2.094622 4.018006 0 VAL=1 M V30 19 K 3.869080 1.901315 -3.737136 0 VAL=4 M V30 20 H 1.045172 -0.711984 2.270470 0 M V30 21 H 2.001149 -0.428667 0.784212 0 M V30 22 H 0.255875 -0.185691 0.781313 0 M V30 23 H 1.850570 3.196218 1.396248 0 M V30 24 H 3.357868 0.881333 0.305023 0 M V30 25 H 3.590790 3.762888 -0.669095 0 M V30 26 H 2.659004 2.451302 -1.500848 0 M V30 27 H 5.135572 0.354872 1.753671 0 M V30 28 H 6.677212 0.953569 3.588707 0 M V30 29 H 6.774086 3.290780 4.426645 0 M V30 30 H 5.362184 5.036097 3.364923 0 M V30 31 H 3.812180 4.444162 1.551507 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 3 18 M V30 8 1 4 5 M V30 9 1 4 23 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 6 26 M V30 16 1 7 19 M V30 17 1 8 9 M V30 18 1 8 10 M V30 19 1 8 11 M V30 20 1 8 19 M V30 21 1 9 19 M V30 22 1 10 19 M V30 23 1 12 13 M V30 24 1 12 17 M V30 25 1 13 14 M V30 26 1 13 27 M V30 27 1 14 15 M V30 28 1 14 28 M V30 29 1 15 16 M V30 30 1 15 29 M V30 31 1 16 17 M V30 32 1 16 30 M V30 33 1 17 31 M V30 END BOND M V30 END CTAB M END [\V3000]

81bf3daec699647c8c2ceb6a09f0dd2874917eff3f2b24c6f31b62153875859a

[H]C1C([H])C([H])C(C([H])([H])OC(O[Li])N2C([H])([H])C([H])(F)C3([H])N(S(O)(O)O)C(O)C23[H])C([H])C1[H]

[XYZ] 36 Li1 H12 C13 S1 N2 O6 F1 O 2.442 -0.053 1.530 C 2.901 0.274 0.424 O 3.055 -0.473 -0.588 C 2.651 -1.818 -0.360 C 3.798 -2.600 0.207 C 4.159 -2.479 1.541 C 5.290 -3.096 2.038 C 6.074 -3.872 1.199 C 5.717 -4.021 -0.131 C 4.591 -3.382 -0.623 N 3.422 1.594 0.280 C 3.315 2.320 1.558 C 4.467 3.275 1.581 F 4.121 4.393 0.868 C 5.532 2.558 0.809 C 4.826 1.638 -0.188 C 5.568 0.497 0.486 O 5.634 -0.677 0.363 N 6.049 1.351 1.494 S 6.399 1.037 3.186 O 6.338 -0.398 3.262 O 7.724 1.601 3.360 O 5.364 1.767 3.886 Li 3.712 0.012 2.495 H 2.371 -2.216 -1.338 H 1.794 -1.865 0.325 H 3.576 -1.836 2.200 H 5.573 -2.949 3.076 H 6.967 -4.353 1.580 H 6.330 -4.624 -0.793 H 4.324 -3.481 -1.671 H 3.439 1.629 2.394 H 2.345 2.803 1.621 H 4.757 3.608 2.577 H 6.331 3.193 0.438 H 4.862 1.810 -1.259[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 2.4417 -0.0534 1.5295 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 0.2741 0.4244 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0545 -0.4734 -0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 -1.8176 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7979 -2.5998 0.2066 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1594 -2.4787 1.5408 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2895 -3.0963 2.0378 C 0 0 0 0 0 3 0 0 0 0 0 0 6.0735 -3.8722 1.1989 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7167 -4.0213 -0.1313 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5908 -3.3825 -0.6231 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4215 1.5936 0.2804 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3155 2.3203 1.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4672 3.2746 1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 4.3928 0.8683 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5316 2.5578 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8264 1.6381 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 0.4973 0.4858 C 0 0 0 0 0 3 0 0 0 0 0 0 5.6344 -0.6771 0.3629 O 0 0 0 0 0 1 0 0 0 0 0 0 6.0486 1.3507 1.4943 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3992 1.0372 3.1858 S 0 0 0 0 0 4 0 0 0 0 0 0 6.3380 -0.3982 3.2619 O 0 0 0 0 0 1 0 0 0 0 0 0 7.7243 1.6014 3.3602 O 0 0 0 0 0 1 0 0 0 0 0 0 5.3638 1.7671 3.8861 O 0 0 0 0 0 1 0 0 0 0 0 0 3.7121 0.0124 2.4949 Li 0 0 0 0 0 1 0 0 0 0 0 0 2.3708 -2.2159 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 -1.8651 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 -1.8360 2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5726 -2.9486 3.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 -4.3531 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3297 -4.6236 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3244 -3.4806 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4386 1.6293 2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3453 2.8033 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7573 3.6077 2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3307 3.1929 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8615 1.8095 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 24 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 25 1 0 4 26 1 0 5 6 1 0 5 10 1 0 6 7 1 0 6 27 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 31 1 0 11 12 1 0 11 16 1 0 12 13 1 0 12 32 1 0 12 33 1 0 13 14 1 0 13 15 1 0 13 34 1 0 15 16 1 0 15 19 1 0 15 35 1 0 16 17 1 0 16 36 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 38 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.441671 -0.053432 1.529535 0 M V30 2 C 2.900783 0.274107 0.424362 0 VAL=3 M V30 3 O 3.054536 -0.473439 -0.588004 0 M V30 4 C 2.651084 -1.817607 -0.360163 0 M V30 5 C 3.797900 -2.599848 0.206573 0 VAL=3 M V30 6 C 4.159377 -2.478732 1.540786 0 VAL=3 M V30 7 C 5.289501 -3.096286 2.037810 0 VAL=3 M V30 8 C 6.073506 -3.872218 1.198929 0 VAL=3 M V30 9 C 5.716694 -4.021333 -0.131322 0 VAL=3 M V30 10 C 4.590796 -3.382492 -0.623056 0 VAL=3 M V30 11 N 3.421511 1.593601 0.280357 0 M V30 12 C 3.315487 2.320325 1.558143 0 M V30 13 C 4.467208 3.274577 1.581335 0 M V30 14 F 4.120604 4.392801 0.868326 0 M V30 15 C 5.531631 2.557777 0.808869 0 M V30 16 C 4.826363 1.638065 -0.188481 0 M V30 17 C 5.568074 0.497333 0.485806 0 VAL=3 M V30 18 O 5.634391 -0.677081 0.362903 0 VAL=1 M V30 19 N 6.048593 1.350671 1.494305 0 M V30 20 S 6.399172 1.037176 3.185846 0 VAL=4 M V30 21 O 6.337996 -0.398188 3.261857 0 VAL=1 M V30 22 O 7.724280 1.601442 3.360209 0 VAL=1 M V30 23 O 5.363833 1.767053 3.886097 0 VAL=1 M V30 24 Li 3.712094 0.012358 2.494924 0 VAL=1 M V30 25 H 2.370847 -2.215873 -1.337629 0 M V30 26 H 1.793797 -1.865119 0.325164 0 M V30 27 H 3.575961 -1.835967 2.199799 0 M V30 28 H 5.572550 -2.948624 3.076001 0 M V30 29 H 6.966951 -4.353118 1.580269 0 M V30 30 H 6.329686 -4.623648 -0.792673 0 M V30 31 H 4.324445 -3.480588 -1.670897 0 M V30 32 H 3.438649 1.629256 2.394183 0 M V30 33 H 2.345303 2.803282 1.621115 0 M V30 34 H 4.757280 3.607708 2.576616 0 M V30 35 H 6.330694 3.192947 0.438482 0 M V30 36 H 4.861549 1.809516 -1.259173 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 2 3 M V30 4 1 2 11 M V30 5 1 3 4 M V30 6 1 4 5 M V30 7 1 4 25 M V30 8 1 4 26 M V30 9 1 5 6 M V30 10 1 5 10 M V30 11 1 6 7 M V30 12 1 6 27 M V30 13 1 7 8 M V30 14 1 7 28 M V30 15 1 8 9 M V30 16 1 8 29 M V30 17 1 9 10 M V30 18 1 9 30 M V30 19 1 10 31 M V30 20 1 11 12 M V30 21 1 11 16 M V30 22 1 12 13 M V30 23 1 12 32 M V30 24 1 12 33 M V30 25 1 13 14 M V30 26 1 13 15 M V30 27 1 13 34 M V30 28 1 15 16 M V30 29 1 15 19 M V30 30 1 15 35 M V30 31 1 16 17 M V30 32 1 16 36 M V30 33 1 17 18 M V30 34 1 17 19 M V30 35 1 19 20 M V30 36 1 20 21 M V30 37 1 20 22 M V30 38 1 20 23 M V30 END BOND M V30 END CTAB M END [\V3000]

6cef4855e36de126e8454744a77eebc92ca21a89861d1d6d680e4f50531917c5

[H]C1C([H])C([H])C(C([H])([H])OC(O[Li])N2C([H])([H])C([H])(F)C3([H])N(S(O)(O)O)C(O)C23[H])C([H])C1[H]

[XYZ] 36 Li1 H12 C13 S1 N2 O6 F1 O 3.679 0.033 0.750 C 4.623 0.104 -0.034 O 5.414 -0.862 -0.326 C 5.190 -1.931 0.578 C 3.859 -2.568 0.346 C 3.479 -2.894 -0.951 C 2.211 -3.389 -1.203 C 1.316 -3.577 -0.155 C 1.687 -3.260 1.140 C 2.949 -2.742 1.377 N 5.057 1.382 -0.524 C 4.035 2.384 -0.206 C 4.222 2.660 1.267 F 3.852 3.938 1.563 C 5.689 2.449 1.490 C 6.265 1.796 0.233 C 6.778 0.686 1.128 O 7.488 -0.242 1.115 N 5.923 1.152 2.206 S 6.238 1.049 3.952 O 5.028 1.597 4.534 O 6.418 -0.379 4.100 O 7.421 1.863 4.117 Li 4.325 0.199 2.181 H 5.196 -1.540 1.610 H 6.005 -2.636 0.418 H 4.193 -2.746 -1.759 H 1.902 -3.619 -2.219 H 0.324 -3.962 -0.368 H 1.001 -3.408 1.966 H 3.245 -2.451 2.383 H 3.054 2.003 -0.471 H 4.272 3.285 -0.773 H 3.646 1.990 1.907 H 6.229 3.280 1.925 H 6.944 2.343 -0.420[\XYZ]

[V2000] ChemNLP 3D 36 38 0 0 0 0 0 0 0 0999 V2000 3.6788 0.0327 0.7505 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 0.1037 -0.0341 C 0 0 0 0 0 3 0 0 0 0 0 0 5.4144 -0.8622 -0.3258 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1902 -1.9308 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8589 -2.5685 0.3460 C 0 0 0 0 0 3 0 0 0 0 0 0 3.4788 -2.8942 -0.9509 C 0 0 0 0 0 3 0 0 0 0 0 0 2.2107 -3.3889 -1.2035 C 0 0 0 0 0 3 0 0 0 0 0 0 1.3164 -3.5770 -0.1554 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6869 -3.2598 1.1399 C 0 0 0 0 0 3 0 0 0 0 0 0 2.9492 -2.7420 1.3766 C 0 0 0 0 0 3 0 0 0 0 0 0 5.0572 1.3822 -0.5244 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 2.3835 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2223 2.6598 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 3.9377 1.5631 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6889 2.4485 1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 1.7961 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7784 0.6858 1.1280 C 0 0 0 0 0 3 0 0 0 0 0 0 7.4879 -0.2422 1.1145 O 0 0 0 0 0 1 0 0 0 0 0 0 5.9226 1.1525 2.2061 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2375 1.0492 3.9517 S 0 0 0 0 0 4 0 0 0 0 0 0 5.0282 1.5968 4.5336 O 0 0 0 0 0 1 0 0 0 0 0 0 6.4178 -0.3785 4.0999 O 0 0 0 0 0 1 0 0 0 0 0 0 7.4213 1.8630 4.1174 O 0 0 0 0 0 1 0 0 0 0 0 0 4.3252 0.1993 2.1808 Li 0 0 0 0 0 1 0 0 0 0 0 0 5.1960 -1.5404 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0054 -2.6361 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1926 -2.7458 -1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9016 -3.6192 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3236 -3.9623 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0005 -3.4084 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 -2.4509 2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 2.0027 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2718 3.2846 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 1.9897 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2293 3.2798 1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9443 2.3427 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 24 1 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 4 25 1 0 4 26 1 0 5 6 1 0 5 10 1 0 6 7 1 0 6 27 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 31 1 0 11 12 1 0 11 16 1 0 12 13 1 0 12 32 1 0 12 33 1 0 13 14 1 0 13 15 1 0 13 34 1 0 15 16 1 0 15 19 1 0 15 35 1 0 16 17 1 0 16 36 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 36 38 0 0 0 M V30 BEGIN ATOM M V30 1 O 3.678798 0.032682 0.750495 0 M V30 2 C 4.623412 0.103700 -0.034087 0 VAL=3 M V30 3 O 5.414357 -0.862222 -0.325757 0 M V30 4 C 5.190151 -1.930806 0.577683 0 M V30 5 C 3.858872 -2.568457 0.345964 0 VAL=3 M V30 6 C 3.478795 -2.894186 -0.950896 0 VAL=3 M V30 7 C 2.210732 -3.388906 -1.203465 0 VAL=3 M V30 8 C 1.316419 -3.577037 -0.155374 0 VAL=3 M V30 9 C 1.686909 -3.259838 1.139860 0 VAL=3 M V30 10 C 2.949160 -2.741994 1.376645 0 VAL=3 M V30 11 N 5.057241 1.382169 -0.524443 0 M V30 12 C 4.034981 2.383527 -0.205608 0 M V30 13 C 4.222264 2.659815 1.266802 0 M V30 14 F 3.852040 3.937722 1.563094 0 M V30 15 C 5.688892 2.448528 1.489682 0 M V30 16 C 6.265218 1.796056 0.233401 0 M V30 17 C 6.778368 0.685850 1.127988 0 VAL=3 M V30 18 O 7.487945 -0.242247 1.114514 0 VAL=1 M V30 19 N 5.922574 1.152482 2.206122 0 M V30 20 S 6.237525 1.049169 3.951667 0 VAL=4 M V30 21 O 5.028164 1.596811 4.533572 0 VAL=1 M V30 22 O 6.417772 -0.378510 4.099915 0 VAL=1 M V30 23 O 7.421288 1.863017 4.117389 0 VAL=1 M V30 24 Li 4.325209 0.199302 2.180781 0 VAL=1 M V30 25 H 5.196000 -1.540402 1.610295 0 M V30 26 H 6.005355 -2.636143 0.417636 0 M V30 27 H 4.192609 -2.745779 -1.759410 0 M V30 28 H 1.901623 -3.619208 -2.218989 0 M V30 29 H 0.323633 -3.962265 -0.368316 0 M V30 30 H 1.000500 -3.408439 1.965794 0 M V30 31 H 3.244546 -2.450899 2.382974 0 M V30 32 H 3.054001 2.002666 -0.470692 0 M V30 33 H 4.271828 3.284597 -0.773193 0 M V30 34 H 3.646402 1.989684 1.907018 0 M V30 35 H 6.229318 3.279799 1.924521 0 M V30 36 H 6.944291 2.342736 -0.419627 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 2 3 M V30 4 1 2 11 M V30 5 1 3 4 M V30 6 1 4 5 M V30 7 1 4 25 M V30 8 1 4 26 M V30 9 1 5 6 M V30 10 1 5 10 M V30 11 1 6 7 M V30 12 1 6 27 M V30 13 1 7 8 M V30 14 1 7 28 M V30 15 1 8 9 M V30 16 1 8 29 M V30 17 1 9 10 M V30 18 1 9 30 M V30 19 1 10 31 M V30 20 1 11 12 M V30 21 1 11 16 M V30 22 1 12 13 M V30 23 1 12 32 M V30 24 1 12 33 M V30 25 1 13 14 M V30 26 1 13 15 M V30 27 1 13 34 M V30 28 1 15 16 M V30 29 1 15 19 M V30 30 1 15 35 M V30 31 1 16 17 M V30 32 1 16 36 M V30 33 1 17 18 M V30 34 1 17 19 M V30 35 1 19 20 M V30 36 1 20 21 M V30 37 1 20 22 M V30 38 1 20 23 M V30 END BOND M V30 END CTAB M END [\V3000]

4edcd1477228593c00b9e1e76507ca206c41611eea972b566c05f04c219f1ac6

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

[XYZ] 31 Li2 P1 H12 C10 N1 O5 C 0.625 -1.343 0.237 C 1.992 -1.291 0.870 O 2.136 -1.085 2.078 N 2.996 -1.516 0.016 C 4.432 -1.480 0.288 C 4.874 -0.246 1.105 O 4.654 0.940 0.418 P 3.423 2.051 0.751 O 3.432 2.142 2.341 O 3.958 3.372 0.228 O 2.140 1.508 0.216 C 4.931 -2.749 0.952 C 4.094 -3.626 1.632 C 4.610 -4.767 2.231 C 5.968 -5.044 2.160 C 6.811 -4.172 1.484 C 6.296 -3.033 0.884 Li 2.673 0.547 2.438 Li 4.199 3.784 1.975 H -0.140 -1.202 0.999 H 0.470 -2.304 -0.253 H 0.532 -0.554 -0.511 H 2.756 -1.625 -0.958 H 4.908 -1.392 -0.699 H 5.952 -0.358 1.294 H 4.356 -0.231 2.089 H 3.028 -3.435 1.690 H 3.943 -5.443 2.755 H 6.369 -5.937 2.625 H 7.873 -4.380 1.417 H 6.959 -2.362 0.346[\XYZ]

[V2000] ChemNLP 3D 31 30 0 0 0 0 0 0 0 0999 V2000 0.6248 -1.3430 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 -1.2910 0.8697 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1356 -1.0853 2.0784 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9962 -1.5160 0.0157 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4324 -1.4802 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8741 -0.2456 1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 0.9404 0.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4232 2.0513 0.7507 P 0 0 0 0 0 4 0 0 0 0 0 0 3.4320 2.1418 2.3415 O 0 0 0 0 0 1 0 0 0 0 0 0 3.9584 3.3721 0.2279 O 0 0 0 0 0 1 0 0 0 0 0 0 2.1403 1.5080 0.2160 O 0 0 0 0 0 1 0 0 0 0 0 0 4.9314 -2.7487 0.9517 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0937 -3.6263 1.6316 C 0 0 0 0 0 3 0 0 0 0 0 0 4.6103 -4.7673 2.2312 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9682 -5.0438 2.1602 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8112 -4.1716 1.4839 C 0 0 0 0 0 3 0 0 0 0 0 0 6.2957 -3.0325 0.8836 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6732 0.5474 2.4377 Li 0 0 0 0 0 1 0 0 0 0 0 0 4.1991 3.7842 1.9747 Li 0 0 0 0 0 15 0 0 0 0 0 0 -0.1396 -1.2022 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4705 -2.3038 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 -0.5537 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7564 -1.6246 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9079 -1.3918 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9523 -0.3577 1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3556 -0.2312 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 -3.4353 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9427 -5.4426 2.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3688 -5.9373 2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8733 -4.3798 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9592 -2.3625 0.3460 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 3 18 1 0 4 5 1 0 4 23 1 0 5 6 1 0 5 12 1 0 5 24 1 0 6 7 1 0 6 25 1 0 6 26 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 31 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 30 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.624837 -1.343048 0.236996 0 M V30 2 C 1.992162 -1.290982 0.869678 0 VAL=3 M V30 3 O 2.135618 -1.085258 2.078419 0 M V30 4 N 2.996180 -1.515978 0.015665 0 M V30 5 C 4.432420 -1.480175 0.288074 0 M V30 6 C 4.874149 -0.245615 1.105321 0 M V30 7 O 4.654488 0.940424 0.418025 0 M V30 8 P 3.423172 2.051334 0.750651 0 VAL=4 M V30 9 O 3.432035 2.141810 2.341452 0 VAL=1 M V30 10 O 3.958419 3.372095 0.227888 0 VAL=1 M V30 11 O 2.140312 1.507994 0.215984 0 VAL=1 M V30 12 C 4.931395 -2.748657 0.951703 0 VAL=3 M V30 13 C 4.093743 -3.626279 1.631622 0 VAL=3 M V30 14 C 4.610255 -4.767336 2.231230 0 VAL=3 M V30 15 C 5.968230 -5.043826 2.160194 0 VAL=3 M V30 16 C 6.811236 -4.171619 1.483856 0 VAL=3 M V30 17 C 6.295664 -3.032510 0.883627 0 VAL=3 M V30 18 Li 2.673219 0.547359 2.437747 0 VAL=1 M V30 19 Li 4.199123 3.784250 1.974722 0 VAL=-1 M V30 20 H -0.139598 -1.202166 0.999312 0 M V30 21 H 0.470462 -2.303782 -0.253440 0 M V30 22 H 0.532411 -0.553702 -0.510846 0 M V30 23 H 2.756415 -1.624559 -0.958159 0 M V30 24 H 4.907873 -1.391824 -0.698681 0 M V30 25 H 5.952256 -0.357669 1.294142 0 M V30 26 H 4.355595 -0.231200 2.088637 0 M V30 27 H 3.027911 -3.435293 1.690272 0 M V30 28 H 3.942687 -5.442625 2.755289 0 M V30 29 H 6.368835 -5.937286 2.625494 0 M V30 30 H 7.873334 -4.379789 1.416576 0 M V30 31 H 6.959163 -2.362488 0.345951 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 3 18 M V30 8 1 4 5 M V30 9 1 4 23 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 6 26 M V30 16 1 7 8 M V30 17 1 8 9 M V30 18 1 8 10 M V30 19 1 8 11 M V30 20 1 12 13 M V30 21 1 12 17 M V30 22 1 13 14 M V30 23 1 13 27 M V30 24 1 14 15 M V30 25 1 14 28 M V30 26 1 15 16 M V30 27 1 15 29 M V30 28 1 16 17 M V30 29 1 16 30 M V30 30 1 17 31 M V30 END BOND M V30 END CTAB M END [\V3000]

495897661d54884d789919a1a04918d58ecdace9f8daf104b68da6cb4e3cdc76

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

[XYZ] 31 Li2 P1 H12 C10 N1 O5 C 0.908 -1.457 -0.301 C 2.167 -1.382 0.525 O 2.102 -1.371 1.760 N 3.316 -1.305 -0.153 C 4.653 -1.208 0.451 C 4.801 -0.058 1.465 O 4.690 1.224 0.893 P 3.094 2.156 1.238 O 3.590 3.507 0.761 O 2.052 1.445 0.431 O 2.935 1.956 2.734 C 5.035 -2.554 1.059 C 5.599 -3.538 0.251 C 5.993 -4.759 0.784 C 5.822 -5.017 2.137 C 5.226 -4.058 2.948 C 4.833 -2.843 2.410 Li 2.194 0.316 2.331 Li 5.237 2.939 0.578 H 0.091 -1.815 0.325 H 1.016 -2.112 -1.164 H 0.658 -0.454 -0.659 H 3.292 -1.294 -1.162 H 5.331 -1.007 -0.395 H 5.806 -0.180 1.913 H 4.042 -0.167 2.271 H 5.743 -3.350 -0.805 H 6.441 -5.508 0.140 H 6.144 -5.964 2.558 H 5.072 -4.255 4.002 H 4.368 -2.115 3.071[\XYZ]

[V2000] ChemNLP 3D 31 29 0 0 0 0 0 0 0 0999 V2000 0.9082 -1.4569 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -1.3820 0.5249 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1018 -1.3711 1.7596 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3159 -1.3052 -0.1528 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6532 -1.2077 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 -0.0583 1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6903 1.2240 0.8932 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0945 2.1561 1.2385 P 0 0 0 0 0 0 0 0 0 0 0 0 3.5897 3.5074 0.7610 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 1.4446 0.4313 O 0 0 0 0 0 1 0 0 0 0 0 0 2.9347 1.9555 2.7341 O 0 0 0 0 0 1 0 0 0 0 0 0 5.0347 -2.5536 1.0589 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5992 -3.5377 0.2511 C 0 0 0 0 0 3 0 0 0 0 0 0 5.9932 -4.7589 0.7844 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8224 -5.0169 2.1373 C 0 0 0 0 0 3 0 0 0 0 0 0 5.2259 -4.0582 2.9481 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8326 -2.8429 2.4102 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1944 0.3163 2.3310 Li 0 0 0 0 0 15 0 0 0 0 0 0 5.2369 2.9394 0.5777 Li 0 0 0 0 0 1 0 0 0 0 0 0 0.0910 -1.8147 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0160 -2.1119 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 -0.4537 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 -1.2944 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3310 -1.0073 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8056 -0.1796 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 -0.1667 2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7425 -3.3501 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4413 -5.5081 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1441 -5.9638 2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0725 -4.2546 4.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3684 -2.1146 3.0711 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 4 5 1 0 4 23 1 0 5 6 1 0 5 12 1 0 5 24 1 0 6 7 1 0 6 25 1 0 6 26 1 0 8 9 1 0 8 10 1 0 8 11 1 0 9 19 1 0 12 13 1 0 12 17 1 0 13 14 1 0 13 27 1 0 14 15 1 0 14 28 1 0 15 16 1 0 15 29 1 0 16 17 1 0 16 30 1 0 17 31 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 31 29 0 0 0 M V30 BEGIN ATOM M V30 1 C 0.908205 -1.456946 -0.301456 0 M V30 2 C 2.166514 -1.381976 0.524940 0 VAL=3 M V30 3 O 2.101841 -1.371112 1.759610 0 VAL=1 M V30 4 N 3.315950 -1.305191 -0.152779 0 M V30 5 C 4.653163 -1.207674 0.451015 0 M V30 6 C 4.800947 -0.058314 1.464640 0 M V30 7 O 4.690322 1.223965 0.893216 0 VAL=1 M V30 8 P 3.094486 2.156144 1.238462 0 M V30 9 O 3.589702 3.507429 0.761013 0 M V30 10 O 2.051610 1.444593 0.431333 0 VAL=1 M V30 11 O 2.934679 1.955540 2.734050 0 VAL=1 M V30 12 C 5.034657 -2.553608 1.058938 0 VAL=3 M V30 13 C 5.599197 -3.537669 0.251126 0 VAL=3 M V30 14 C 5.993204 -4.758949 0.784405 0 VAL=3 M V30 15 C 5.822354 -5.016856 2.137322 0 VAL=3 M V30 16 C 5.225940 -4.058199 2.948095 0 VAL=3 M V30 17 C 4.832602 -2.842931 2.410208 0 VAL=3 M V30 18 Li 2.194393 0.316324 2.330988 0 VAL=-1 M V30 19 Li 5.236892 2.939411 0.577727 0 VAL=1 M V30 20 H 0.090988 -1.814747 0.324815 0 M V30 21 H 1.016014 -2.111854 -1.163754 0 M V30 22 H 0.658474 -0.453657 -0.658776 0 M V30 23 H 3.292179 -1.294359 -1.161709 0 M V30 24 H 5.330986 -1.007255 -0.394775 0 M V30 25 H 5.805585 -0.179616 1.913236 0 M V30 26 H 4.042238 -0.166688 2.271296 0 M V30 27 H 5.742524 -3.350109 -0.805015 0 M V30 28 H 6.441346 -5.508142 0.139669 0 M V30 29 H 6.144132 -5.963796 2.558136 0 M V30 30 H 5.072491 -4.254582 4.001508 0 M V30 31 H 4.368402 -2.114593 3.071070 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 4 5 M V30 8 1 4 23 M V30 9 1 5 6 M V30 10 1 5 12 M V30 11 1 5 24 M V30 12 1 6 7 M V30 13 1 6 25 M V30 14 1 6 26 M V30 15 1 8 9 M V30 16 1 8 10 M V30 17 1 8 11 M V30 18 1 9 19 M V30 19 1 12 13 M V30 20 1 12 17 M V30 21 1 13 14 M V30 22 1 13 27 M V30 23 1 14 15 M V30 24 1 14 28 M V30 25 1 15 16 M V30 26 1 15 29 M V30 27 1 16 17 M V30 28 1 16 30 M V30 29 1 17 31 M V30 END BOND M V30 END CTAB M END [\V3000]

e1defe195b8232b604f82e8a7cfd7b82baab47f37430723263122a82a8006eae

[H]C1C(F)C(F)C(C23O[K]2O3)C(F)C1F

[XYZ] 15 K1 H1 C7 O2 F4 O 2.411 0.567 0.958 C 1.931 0.234 -0.132 O 0.881 -0.381 -0.352 C 2.853 0.478 -1.388 C 2.880 1.619 -2.174 F 2.077 2.640 -1.889 C 3.743 1.714 -3.262 F 3.753 2.824 -3.996 C 4.597 0.676 -3.597 C 4.575 -0.470 -2.816 F 5.381 -1.486 -3.109 C 3.717 -0.553 -1.730 F 3.707 -1.667 -0.967 K 2.001 -1.793 1.269 H 5.266 0.761 -4.445[\XYZ]

[V2000] ChemNLP 3D 15 17 0 0 0 0 0 0 0 0999 V2000 2.4107 0.5672 0.9577 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9309 0.2343 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8811 -0.3808 -0.3522 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.4779 -1.3882 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8803 1.6194 -2.1739 C 0 0 0 0 0 3 0 0 0 0 0 0 2.0774 2.6400 -1.8891 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7433 1.7145 -3.2623 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7530 2.8236 -3.9959 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5974 0.6762 -3.5975 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5753 -0.4698 -2.8164 C 0 0 0 0 0 3 0 0 0 0 0 0 5.3809 -1.4863 -3.1090 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7175 -0.5529 -1.7300 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7070 -1.6672 -0.9668 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -1.7929 1.2686 K 0 0 0 0 0 3 0 0 0 0 0 0 5.2662 0.7610 -4.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 14 1 0 2 3 1 0 2 4 1 0 2 14 1 0 3 14 1 0 4 5 1 0 4 12 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 15 1 0 10 11 1 0 10 12 1 0 12 13 1 0 M END [\V2000]

[V3000] ChemNLP 3D 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 15 17 0 0 0 M V30 BEGIN ATOM M V30 1 O 2.410684 0.567183 0.957725 0 M V30 2 C 1.930943 0.234254 -0.132410 0 M V30 3 O 0.881100 -0.380751 -0.352172 0 M V30 4 C 2.852942 0.477902 -1.388178 0 VAL=3 M V30 5 C 2.880267 1.619445 -2.173905 0 VAL=3 M V30 6 F 2.077385 2.640009 -1.889126 0 M V30 7 C 3.743286 1.714483 -3.262328 0 VAL=3 M V30 8 F 3.753042 2.823646 -3.995941 0 M V30 9 C 4.597401 0.676249 -3.597488 0 VAL=3 M V30 10 C 4.575270 -0.469841 -2.816418 0 VAL=3 M V30 11 F 5.380926 -1.486299 -3.108966 0 M V30 12 C 3.717480 -0.552935 -1.729998 0 VAL=3 M V30 13 F 3.707031 -1.667180 -0.966818 0 M V30 14 K 2.000537 -1.792866 1.268563 0 VAL=3 M V30 15 H 5.266204 0.761001 -4.444841 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 14 M V30 3 1 2 3 M V30 4 1 2 4 M V30 5 1 2 14 M V30 6 1 3 14 M V30 7 1 4 5 M V30 8 1 4 12 M V30 9 1 5 6 M V30 10 1 5 7 M V30 11 1 7 8 M V30 12 1 7 9 M V30 13 1 9 10 M V30 14 1 9 15 M V30 15 1 10 11 M V30 16 1 10 12 M V30 17 1 12 13 M V30 END BOND M V30 END CTAB M END [\V3000]