71166195 -OEChem-05072412123D 62 64 0 0 0 0 0 0 0999 V2000 -5.7746 -1.2501 -0.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4857 -3.7110 -0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0469 2.1966 -0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1026 0.8734 -0.1141 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2522 -1.5309 -0.1787 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8142 -0.4489 -0.1699 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7818 0.1494 1.1374 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3426 2.8208 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3585 2.8933 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 0.9128 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 3.0637 2.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 3.7073 -1.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 -0.2186 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 -1.4554 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6629 -0.1518 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3158 3.7615 3.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 4.4259 -3.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3723 -2.6105 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4154 -1.3219 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 -2.5524 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4207 -0.3626 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3552 0.0526 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4403 0.0652 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8167 -4.2972 1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8889 -0.3140 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1827 -0.1237 0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2773 -0.5817 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6897 -0.9625 -0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0781 -1.2302 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7843 -1.4208 -1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6605 -0.3783 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0255 2.1885 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8603 3.7765 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 3.5547 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 2.1790 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3641 3.6673 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5575 2.1154 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 3.0568 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 4.4487 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1283 0.8260 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 4.7409 3.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 3.9117 3.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9777 3.1640 3.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 3.7108 -3.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 4.9985 -3.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 5.1199 -2.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 -3.5830 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 0.5306 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4422 -0.0802 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1124 0.6317 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0956 0.5821 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9084 -4.5642 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4286 -3.6124 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3925 -5.2076 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 0.6058 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3403 0.3834 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7159 -1.1427 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9225 -1.5902 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 -1.9255 -2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0396 0.5993 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6813 -0.4297 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3414 -1.1525 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 10 2 0 0 0 0 4 21 1 0 0 0 0 5 14 1 0 0 0 0 5 21 2 0 0 0 0 6 21 1 0 0 0 0 6 23 2 3 0 0 0 7 23 1 0 0 0 0 7 25 1 0 0 0 0 7 55 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 48 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > 71166195 > 1 > 1 53 59 27 56 38 31 18 17 67 37 21 55 25 50 58 29 57 70 9 39 11 46 42 61 41 43 78 7 81 14 51 71 36 34 65 47 22 13 69 40 76 63 62 33 77 79 20 68 44 64 52 54 60 45 19 6 24 35 72 4 74 66 2 15 26 80 10 75 5 73 23 32 12 49 8 3 30 28 48 16 > 34 1 -0.36 10 0.41 14 0.31 15 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.8 22 0.28 23 0.44 24 0.28 25 0.1 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.84 30 -0.15 31 0.14 4 -0.62 40 0.15 47 0.15 48 0.06 5 -0.62 55 0.4 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.63 7 -0.55 8 0.37 9 0.37 > 10 > 9 1 1 acceptor 1 16 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 7 donor 4 4 5 6 21 cation 6 13 14 15 18 19 20 rings 6 25 26 27 28 29 30 rings 6 4 5 10 13 14 21 rings > 31 > 0 > 0 > 0 > 1 > 0 > 1 > 5 > 043DE8F300000001 > 124.2844 > 45.706 > 10411042 1 18191868044966489991 105312 117 18119239563722383268 11434127 23 17988076669961229836 13073987 5 18130224840662447842 13617811 41 18187367631571558750 13673619 4 18129946788257798610 13782708 43 18201999945853290670 14068700 675 18334575788810828222 14117953 113 18335698326465296709 14294032 229 18044095657366850853 14713325 29 18059583425388936674 14955137 171 18199473349636592451 15064986 266 17703517584878328880 15131766 46 15049449510150470154 15444296 121 18040725766777048897 16087824 20 18188484663552843485 17686467 74 18263922302120316544 17844677 252 18343588439275905488 18608769 82 18412823616666756002 20600515 1 18341624728483098349 21716022 299 17827657051215752389 2297311 6 18342460352439678026 23559900 14 18342450486751846458 249057 25 17748831813607634958 255183 451 18047188841774741855 283562 15 18340769239405955923 335352 9 18409725180394219639 3418910 222 18270687575844887984 3552219 110 18339375161372237024 4073 2 18130230346863086914 437815 12 18131064970060521729 46194498 28 18343301505511981268 469060 322 18187375289693471337 497634 4 18412549782320690652 59755656 215 18271525308044464342 59755656 520 17984148054094787832 > 601.32 17.7 5.11 1.95 40.34 2.8 0.32 -13.39 0.05 -10.38 -0.39 -0.43 3.58 1.36 > 1267.634 > 336.3 > 2 5 10 $$$$