51360281 -OEChem-05102422403D 60 64 0 1 0 0 0 0 0999 V2000 -1.2976 1.8007 -0.9628 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1118 2.0414 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1486 4.1497 -0.1586 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 2.5698 1.6003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 -0.2274 -0.2444 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 3.1023 -0.3276 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 -2.3001 -0.4026 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.5184 -2.2264 0.1412 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7347 -0.8838 -0.6213 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0128 -3.3003 -0.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1902 -4.7656 0.0861 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7473 2.0139 0.8892 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1904 3.3884 0.5729 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5229 1.2688 -0.4203 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0208 3.0639 -0.3404 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2606 2.8867 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 -1.1314 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 2.9671 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 -0.7491 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8031 -1.8570 1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2899 -0.9329 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7651 -3.0336 1.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3093 1.5979 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3745 -1.0131 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2199 -3.4218 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8364 0.5437 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 -2.3646 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 3.4777 -1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3107 1.3668 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8345 0.0808 -1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8646 -2.6029 -1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6974 -3.4758 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4434 -2.0338 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1796 1.5448 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9375 3.9590 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3272 1.4295 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 3.8279 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1927 2.6211 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6736 3.1806 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4108 3.7382 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7445 5.0113 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8498 -2.1814 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 -1.4908 2.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 -0.4564 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 -3.8825 2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6366 -2.7612 2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3644 -3.7411 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8989 -4.2789 0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0585 0.7118 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 3.3240 -2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 2.8741 -2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 4.5365 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6134 -0.0433 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6971 2.1764 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4379 -2.4323 -2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7689 -1.9961 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1823 -3.6505 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5015 -1.9305 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8178 -5.5572 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 -4.8994 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 38 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 16 2 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 5 21 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 28 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 31 1 0 0 0 0 8 21 2 0 0 0 0 8 27 1 0 0 0 0 9 17 2 0 0 0 0 9 33 1 0 0 0 0 10 32 1 0 0 0 0 10 33 2 0 0 0 0 11 32 1 0 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 17 27 1 0 0 0 0 18 23 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 32 2 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 53 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > 51360281 > 1.4 > 1 13 27 52 68 64 87 11 21 91 89 63 75 14 49 12 96 43 18 33 58 23 80 47 93 28 73 81 24 79 46 20 66 70 74 8 41 83 45 34 38 6 57 72 31 98 4 51 95 69 50 29 100 97 26 77 5 19 15 88 65 40 2 32 35 78 42 17 101 7 55 60 54 67 92 16 90 56 76 48 71 61 39 82 22 10 62 36 59 84 37 3 9 53 99 85 44 94 30 25 86 > 41 1 -0.56 10 -0.62 11 -0.9 12 0.28 13 0.28 14 0.54 15 0.34 16 0.57 17 0.11 18 0.44 19 -0.14 2 -0.68 20 0.14 21 0.04 23 -0.14 24 0.1 25 0.37 26 -0.15 27 0.23 28 0.3 29 -0.15 3 -0.68 30 -0.15 31 0.37 32 0.41 33 0.47 38 0.4 4 -0.57 41 0.4 44 0.15 49 0.15 5 0.05 53 0.15 54 0.15 58 0.15 59 0.4 6 -0.66 60 0.4 7 -0.84 8 -0.57 9 -0.57 > 6.8 > 17 1 1 acceptor 1 11 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 7 cation 3 5 8 21 cation 3 5 9 17 cation 3 9 10 33 cation 5 1 12 13 14 15 rings 5 5 8 17 21 27 rings 6 19 23 24 26 29 30 rings 6 7 19 20 22 24 25 rings 6 9 10 17 27 32 33 rings > 33 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 030FB21900000001 > 94.4012 > 86.916 > 10928967 22 18189904102138986314 1100329 8 18339922620064157169 11014199 57 18409729573512474562 11186622 123 18408605830032804698 11285246 1 18260270749951123858 11455722 242 18337953378145062574 117089 54 18200324229781713006 11756154 67 18337959965331742158 12633257 1 18197500619200908252 1361 2 17762614392639391611 13631057 29 18340491162033557236 14117953 113 17472693633366023276 14251757 5 18194971734247156762 14863182 85 17761205914276238856 14866123 147 18342181008315203633 14931854 50 18261677068820848022 15001296 14 18408601461428598752 150020 26 17559677235649205550 15250474 111 18408040689392620972 15320294 125 17321255711288203026 15320467 1 18339079397224065358 15721738 15 18046029792962461127 15968369 26 17543336615557993511 17492 89 18412825811009389870 17909252 39 18271529792760006618 19319366 153 17172096019603227426 19930381 70 18120648299588303459 19958102 18 18262219055229425429 20764821 26 17980493264938810838 20775438 99 17688256444308618109 20775530 9 18410566275970153862 21703447 108 18199459055326340864 21792965 302 18260269660062970148 23379529 103 18125449618539199190 23559900 14 18266451191094994831 3146121 3 18336260151828934698 3737641 26 18337680835364886322 4394409 98 17395267154029657044 4435113 14 17199684965631458638 463206 1 18263932038463043048 508706 21 18127975204626264942 5309563 4 18124034799712547567 56633871 153 18268433421459761067 > 620.78 12.17 6.58 1.25 2.26 0.28 -0.12 11.56 2.44 -3.25 0.03 1.03 -0.13 -1.51 > 1355.787 > 333.4 > 2 5 10 $$$$