57763887 -OEChem-05052406163D 50 53 0 0 0 0 0 0 0999 V2000 7.9504 -0.2933 0.0250 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7459 1.9550 -0.6942 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1564 0.4457 -0.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0176 -1.6529 0.5230 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6142 -3.9449 0.4058 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4560 -2.5555 -1.1827 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8996 0.1586 -0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9979 -0.3125 0.3476 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8984 -0.2691 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9947 0.6803 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4751 -0.6965 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 0.1591 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 0.4116 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6385 -0.5403 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 1.6157 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7787 0.9158 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -0.2882 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6627 1.8678 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2852 0.1664 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0683 0.5003 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 1.1787 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3473 1.4347 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 0.2355 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 -1.6135 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4502 -0.4984 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5740 2.0896 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6760 0.1509 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7355 1.4241 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9567 -2.7246 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3430 -0.9362 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9165 0.7532 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0069 1.7122 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5059 0.6453 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4550 -1.7436 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8970 -0.6232 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0449 0.7839 2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5672 -0.8619 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9824 -1.4947 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7085 2.3757 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 -1.0519 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 2.8129 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9299 2.2241 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 -0.8116 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3038 -1.7790 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6512 -1.6781 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4373 -1.4902 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6287 3.0802 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5936 -0.3438 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7001 1.9091 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8070 -4.6604 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 5 29 1 0 0 0 0 5 50 1 0 0 0 0 6 29 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 19 1 0 0 0 0 8 20 2 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 25 2 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 26 2 0 0 0 0 23 43 1 0 0 0 0 24 29 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M CHG 1 8 1 M END > 57763887 > 0.8 > 1 26 20 38 37 28 35 32 16 25 11 7 33 13 18 15 3 24 29 21 12 5 30 9 34 19 10 27 8 31 17 4 22 36 6 23 14 2 > 40 1 1.09 10 0.11 11 0.37 12 0.37 13 0.1 14 -0.15 15 -0.15 16 0.03 17 -0.15 18 -0.15 19 0.33 2 -0.08 20 0.33 21 -0.18 22 0.04 23 -0.11 24 0.57 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.66 3 -0.65 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.5 6 -0.57 7 -0.84 8 -0.18 9 0.11 > 6 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 3 5 6 29 anion 5 2 8 19 20 22 rings 6 1 7 9 10 11 12 rings 6 13 14 15 16 17 18 rings 6 19 22 25 26 27 28 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0371682F00000001 > 84.2045 > 50.892 > 10 15 18202278118015461792 10050765 1 18192996147526598940 10299344 5 17312823766566467568 10391435 84 18202280329818013970 10674148 151 18040152916017019584 10677351 14 18270963561240788892 11135926 11 18114733871892278471 11315181 36 17203891868774978369 11524674 6 17917991685640628231 11719270 70 18272089379680467870 12082328 90 7925642102275500330 12089408 11 17603305938643117948 12236239 1 16370727015400445037 12498461 61 18341325661009548363 12643181 29 18410011044125847403 13885169 127 18409449150613360433 14251764 18 17603585218363980888 14251764 46 18060420196561012549 14856354 85 16225774021550652601 15064986 266 18264494052335107123 15183329 4 15574432116121424520 15301273 46 18202281390622337800 15348495 7 18200306744510239072 15352257 5 18411419501694859982 15361156 5 18188500184683143485 15419008 47 18272926098938968752 15419008 91 18341313553454868008 15461852 350 16056873658977220173 15510794 2 18131635578463072782 17093844 174 18342737433738431731 19841028 212 18042683911092729354 21133410 171 17258719140290891275 21150785 3 13767926823498973632 21360443 120 17167861937441901299 21781055 127 18196680440147723885 22224240 67 15769771343274772932 23516275 137 17897176727683129634 23559900 14 18342734161147990865 249057 25 13038905577193012882 249057 3 18408040719573930453 3004659 81 18260550030299811080 335352 9 18410009944909580069 3383291 50 18410015464407136539 397830 11 18058440084036694976 4017518 198 18343018883494770919 4073 2 18335702801235656194 4403749 210 17916574492203327382 44802255 64 17022890234973412599 4625314 4 18411421722514432836 5265222 85 18261402203250153135 559249 180 18412544340865898487 58083652 198 15626219143902126466 59755656 215 18411984624531967999 59755656 520 16515404088672991715 6009941 240 18342739628192712035 9953998 17 18412259557972845297 > 571.07 27.42 2.45 1.01 26.94 2.23 0.03 -0.18 -0.92 -4.74 0.05 0.95 0.09 1.01 > 1212.669 > 319.3 > 2 5 10 $$$$