72676113 -OEChem-03282420303D 74 79 0 1 0 0 0 0 0999 V2000 1.0014 4.1281 -1.5994 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2596 2.8532 0.9675 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1360 0.7194 0.8052 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7163 0.6661 0.7854 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2081 -3.5389 -0.1791 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9507 1.3840 -0.2523 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6162 2.3545 -0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1356 0.7797 0.4051 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6063 1.8754 0.1097 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5441 -0.6747 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9194 -1.7579 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2367 -1.3673 0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 -5.9111 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 0.3380 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7221 0.0911 -0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 -2.9231 -1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7032 -2.5715 0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0922 -4.7028 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 -7.2828 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5247 -6.6914 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 1.7017 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1204 2.3977 -0.3972 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0668 0.1664 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6300 1.4445 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 3.1441 -1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 1.7582 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9172 -0.9429 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7866 3.7913 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9902 1.6635 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2792 -0.7395 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8070 0.5460 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5381 0.9743 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4783 0.1392 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2962 2.0382 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6155 2.0614 0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4162 -1.1488 1.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8146 3.2369 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9081 -2.1769 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0001 -1.3123 -2.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 -1.7179 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 -0.6486 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0654 -5.8283 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5906 0.3390 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6111 -0.5393 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 -3.6506 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -2.5815 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 -2.2414 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -3.0465 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9748 -4.5113 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 -4.9294 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 -7.3722 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 -8.0903 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 -7.1000 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 -6.3844 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 3.1095 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9329 3.6611 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2532 2.4819 -2.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5327 -1.9580 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 4.2931 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2197 4.1297 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4558 4.0267 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3479 2.6841 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9241 -1.6014 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 -0.1724 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 4.5887 -2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6908 2.0124 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4952 2.5691 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1633 2.6213 1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 -1.9760 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2293 -1.2400 2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4711 -1.2570 2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4772 3.9956 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6062 3.6842 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9856 2.9962 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 65 1 0 0 0 0 2 26 2 0 0 0 0 3 31 1 0 0 0 0 3 35 1 0 0 0 0 4 9 1 0 0 0 0 4 33 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 6 26 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 7 28 1 0 0 0 0 8 26 1 0 0 0 0 8 32 1 0 0 0 0 8 64 1 0 0 0 0 9 34 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 42 1 0 0 0 0 14 21 2 0 0 0 0 14 23 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 22 25 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 27 30 2 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 31 2 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 M END > 72676113 > 1 > 1 87 98 39 46 6 10 74 33 61 89 17 105 49 100 67 30 28 99 73 103 85 52 109 53 86 70 22 69 90 54 106 41 77 117 27 68 79 51 34 71 102 25 108 20 60 64 56 36 95 31 75 112 21 115 18 32 11 84 55 15 66 8 47 78 92 35 63 48 76 43 72 13 93 44 65 116 29 88 58 37 107 80 91 62 14 114 42 2 82 38 19 24 96 59 40 110 12 16 113 9 101 23 94 81 83 111 45 7 5 97 57 104 4 50 3 26 > 44 1 -0.68 10 0.18 13 -0.19 14 -0.18 15 0.3 16 0.27 17 0.27 18 0.37 19 -0.2 2 -0.57 20 -0.2 21 -0.33 22 0.48 24 -0.15 25 0.28 26 0.69 27 -0.15 28 0.26 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.06 33 -0.04 34 0.11 35 0.28 36 0.18 37 0.18 4 -0.02 42 0.1 5 -0.81 51 0.1 52 0.1 53 0.1 54 0.1 58 0.15 6 -0.66 62 0.15 63 0.15 64 0.37 65 0.4 7 0.05 8 -0.49 9 -0.41 > 9.2 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 8 donor 1 9 acceptor 5 4 9 32 33 34 rings 5 7 14 21 23 24 rings 6 23 24 27 29 30 31 rings 6 5 10 11 12 16 17 rings 6 6 10 14 15 21 22 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454F31100000001 > 100.3481 > 66.149 > 10050765 1 17979920411360848089 10074138 170 18125704915194771266 102385 1 17834958564112036293 10940486 97 18046068430624899276 1100329 8 18193276523113046669 11014199 57 17761487398248344958 11135926 11 18410568467010208165 11297750 10 17541669313965463533 11578080 2 16590256490760364749 11719270 70 18410854348111615761 13140716 1 18339365296523441041 13540713 4 17900261897745498277 13757389 114 18195253432361596670 14028597 1 17703518688157540505 14790565 3 18411136944101274816 14866123 147 18196648712411925014 15927050 60 18341895229465661006 15968369 26 18115045043069302911 16090146 7 18198931225684235968 16728300 4 17751337518285539762 18393751 57 18411415115899728586 20028762 73 18342736368734553975 21033648 29 18200584920894427712 21583282 1 17097786917546043044 21703447 108 17975130938377816619 22223350 30 17768250463499305569 22311459 1 18412263918230612993 22956985 138 17905048054021915822 23559900 14 17617653255362657579 3178227 256 18338528520761200321 3383291 50 18411976996992115666 3411729 13 18341334383981916883 3418910 222 17402898817949497282 350125 39 18410574006711606241 4093350 32 17060064679572958917 4461854 278 18194419990053848283 5171179 24 17834401111879835867 5265222 85 18268998746773469476 5385378 56 18270126712659178369 5912855 24 17832708246710252028 6669772 16 18272092677962325806 6679774 75 18337655469520808050 > 713.06 13.71 8.56 1.2 3.71 21.59 -0.2 -13.98 6.6 -4.28 -2.3 -0.54 -0.15 -0.66 > 1540.27 > 393 > 2 5 10 $$$$