5319255 -OEChem-09042103103D 54 57 0 0 0 0 0 0 0999 V2000 -3.0238 0.4887 0.2884 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 3.0238 -0.3401 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 -1.7696 0.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8928 -2.2238 1.6963 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0144 4.1832 -0.6282 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8423 1.6737 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6661 0.6047 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0008 1.8114 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 -0.5841 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1438 0.6180 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4017 1.7953 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 2.9650 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4505 -0.5780 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 3.0360 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0936 -2.6914 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3896 -3.4874 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6442 -1.8462 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5886 1.7719 1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8469 1.4306 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6116 0.6683 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7765 -4.3035 -1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5299 -2.5352 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1989 1.8575 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 -0.4448 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4441 3.1145 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 -1.1432 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0738 -0.8000 1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 -2.2062 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9719 -1.8631 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3445 -2.5661 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6877 3.8784 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2846 3.9832 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 -3.3803 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 -2.0262 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2382 -4.1799 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8857 1.9042 2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2982 2.6064 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1399 0.8473 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4321 0.5226 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5448 2.2671 -1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3292 1.2775 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9583 -3.6550 -2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6852 -4.8855 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9774 -5.0040 -1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6927 -1.7945 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4651 -3.0907 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 -2.0032 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2787 1.9584 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -1.7265 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5189 -0.8757 -2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7918 -0.2628 2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1088 -2.7541 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3806 -2.1439 2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0435 -3.3940 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 2 25 1 0 0 0 0 3 13 1 0 0 0 0 3 49 1 0 0 0 0 4 17 2 0 0 0 0 5 25 2 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 5319255 > 0.8 > 1 2 3 4 > 34 1 -0.36 10 0.03 11 0.08 12 -0.29 13 0.08 14 -0.18 15 0.06 17 0.42 2 -0.23 20 -0.06 23 -0.14 24 0.03 25 0.71 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.53 30 -0.15 31 0.15 32 0.15 4 -0.57 48 0.15 49 0.45 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.42 7 0.08 8 0.03 9 0.09 > 4.4 > 10 1 1 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 16 21 22 hydrophobe 3 6 18 19 hydrophobe 6 1 6 7 8 12 14 rings 6 2 10 11 20 23 25 rings 6 24 26 27 28 29 30 rings 6 7 8 9 10 11 13 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 00512A5700000001 > 110.4015 > 50.801 > 1100329 8 18409167679873270209 11227688 84 17544211818683562102 11513181 2 18269847573791431254 11578080 2 17703500116296758009 12236239 1 17242467006180820658 12553582 1 18190457165283342218 12633257 1 18338524036271549504 12788726 201 18049152569309107187 13004483 165 18198336454428946711 13140716 1 18335989743505398096 13540713 5 18337957908005522872 13583140 156 17458344079363836593 13690498 29 18266762288440275086 13692114 37 18201710714286280615 13862211 1 18191865626471984928 14117953 113 18266734689608197725 14347332 77 18339920528167398071 14790565 3 17906742396971329928 14866123 147 18337669707379526579 15042514 8 18410857646852272939 15131766 46 15793739648688374766 15420108 30 17835512731373788985 16728300 4 17173761749221981395 17349148 13 18129946659118687520 17492 89 18339079405671464750 17909252 39 17910945065841807227 18681886 176 18264480694296220721 19141452 34 18342176614009856242 19319366 153 17459480953049628146 19591789 44 17905046954346101482 20028762 73 18271802372653861927 20691752 17 17458336477303318976 20775438 99 17622963128005050765 21033648 29 17913470364519486128 21307412 95 17913788136518035910 21478907 32 18339921644922023007 21703447 108 18196363943389691450 21781051 124 18116736061834595817 22033318 11 17765471951490569243 22113638 7 18337106744456222452 22223350 30 18201997768140945929 23366157 5 18041566957180484620 23536364 44 18265026151491365687 23558518 356 18336263547675578211 23559900 14 18413670206207261376 23569914 2 14997672416371168695 23576562 1 18187090550356909349 23622692 118 18339916125619911894 25147074 1 18334862765962651404 283562 15 17619639415422676145 3178227 256 18191041010248079457 335352 9 18336549296271745349 340366 18 18409452444837036828 38695281 34 18124594172617282453 44062 13 18340772546320205910 460360 51 18261402194744556083 463206 1 18188770527231886314 5104073 3 18412547617160873232 563151 74 16843854591752940418 70251023 43 18337669840180712379 7164475 11 18267862963708359831 9709674 26 18336270140598122528 9981440 41 17830454243526369944 > 588.04 10.87 5.4 1.15 4.61 0.72 -0.15 5.35 -0.15 -3.26 1.66 -0.07 0.6 -1.66 > 1293.139 > 319.4 > 2 5 10 $$$$