70815561 -OEChem-05042414583D 58 61 0 0 0 0 0 0 0999 V2000 4.0866 -3.9299 0.1223 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3949 -1.1698 -0.1273 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0595 1.0677 -0.1549 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 0.4721 -0.0875 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 2.7829 -0.1154 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1193 2.1708 -0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 0.0813 -0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3338 3.5277 0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1334 -2.9152 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 -3.5298 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6744 -1.5560 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 -2.1903 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5561 -5.2356 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 0.1858 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 2.3471 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4785 1.7900 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7166 3.3897 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0766 1.4297 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2769 2.1212 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3923 3.5747 1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 -0.0080 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4535 1.3812 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5986 -0.8046 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 -0.6043 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5855 -2.0597 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7742 -0.3191 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4212 4.2625 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7484 -2.8294 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9370 -1.0887 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9240 -2.3439 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0365 -3.2108 0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4095 -2.8207 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0807 -3.4553 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0923 -4.2846 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5612 -1.5929 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4697 -0.8354 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4972 -1.9092 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9661 -2.2967 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4377 -5.5504 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8168 -5.2306 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7880 -5.9998 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4695 3.1111 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2916 4.3469 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 3.1763 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6655 3.8730 1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1613 4.3508 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8699 2.6475 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4075 1.8959 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 -1.6801 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5025 4.0457 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7003 -2.4657 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8239 0.6393 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6409 3.9266 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 5.3245 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 4.1821 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7404 -3.8043 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8512 -0.7140 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8294 -2.9432 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 3 15 1 0 0 0 0 4 14 1 0 0 0 0 4 16 2 0 0 0 0 5 15 2 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 18 1 0 0 0 0 7 24 2 0 0 0 0 8 19 1 0 0 0 0 8 27 1 0 0 0 0 8 50 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 17 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 19 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 49 1 0 0 0 0 25 28 1 0 0 0 0 25 51 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 70815561 > 1 > 1 26 19 24 23 10 21 4 22 16 28 20 15 7 13 3 6 30 25 5 27 18 29 9 12 2 8 11 14 17 > 36 1 -0.81 10 0.27 11 0.37 12 0.37 13 0.27 14 0.72 15 0.48 16 0.72 17 0.14 18 0.41 19 0.1 2 -0.84 22 -0.15 24 0.16 25 -0.15 26 -0.15 27 0.37 28 -0.15 29 -0.15 3 -0.62 30 -0.15 4 -0.62 44 0.4 48 0.15 49 0.15 5 -0.62 50 0.4 51 0.15 52 0.15 56 0.15 57 0.15 58 0.15 6 -0.6 7 -0.62 8 -0.87 9 0.27 > 7.2 > 12 1 1 cation 1 20 hydrophobe 1 6 donor 1 7 acceptor 1 8 cation 1 8 donor 4 2 3 4 14 cation 4 4 5 6 16 cation 6 1 2 9 10 11 12 rings 6 23 25 26 28 29 30 rings 6 3 4 5 14 15 16 rings 6 7 18 19 21 22 24 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 13 > 04388F4900000001 > 108.8597 > 60.944 > 10050765 1 18338234868966778877 10411042 1 18194965141762806630 10693767 8 18270101540352359031 10835480 77 18335975459293731413 11135926 11 18267291221877671830 11136131 41 18335692897643082146 11409948 41 18127112278148549791 11443803 9 17897728893870656540 117089 54 18196943162490631686 11719270 70 18265892639420232328 11963148 33 18192988446592721699 12107183 9 18054238626610804337 12202916 173 17897997177794084680 13073987 5 18341055202892581193 13533116 47 18411138056265513975 13911852 28 18411980291495827423 13989917 61 18338239383341871699 140371 6 18043260226287912789 14068700 686 18410574032412851133 14347332 77 18410292472084485381 14840074 17 17845938554184094381 14866123 147 18195251010580102065 15320467 1 18410294670866323483 15361156 5 18115326491795706865 15419008 42 18043785672623290469 15537594 2 17987518289583596365 15803439 3 16957927960866912830 17492 89 18411136892165826983 17909252 39 18411703188051785754 18393751 57 17908969243463239728 19301676 85 18408881833565279823 19301679 30 18410301332992491819 19311894 1 17761777269295776210 19319366 153 18127409171192065500 20286276 3 18337957779098735037 21133410 32 16447903940479590010 21197605 99 18265335195362092778 21279426 13 18260822688562672943 21307412 95 17835801893798582414 21703447 108 18336256877723314546 22224240 67 18055630870372202056 22311459 1 18266740379485387572 22956985 138 18336823084169281210 23559900 14 18196081149937694184 23569914 152 17689682326949931527 23572383 38 18114466785451427907 3004659 81 18113333133006906427 32027 91 18192984929024113855 3421961 26 18411136922679049418 345986 75 17560808744814186353 3534868 343 18263374731712371797 50009960 94 18042665265869680994 5104073 3 18343868805449927977 59755656 215 18336832016641005908 6441014 3 17762616192690098898 7970288 3 18049159960896024074 9709674 26 18335988575289890234 > 577.54 16.79 6.57 0.74 14.49 1.97 0.07 10.14 1.03 -8.9 -0.25 -0.02 -0.03 1.87 > 1236.84 > 307.5 > 2 5 10 $$$$