9939050 -OEChem-04162405443D 73 76 0 1 0 0 0 0 0999 V2000 5.5601 0.2358 -0.5081 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5275 1.2847 -0.7721 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -1.0581 -1.1569 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 0.5282 -1.9845 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6002 -2.2458 0.1413 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7920 1.6494 1.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9925 0.8507 -0.7262 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.3361 0.8293 -0.4610 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6967 -0.2328 -0.1073 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3870 2.1325 0.8058 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5926 0.7947 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 1.0687 -1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 0.0679 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8465 -0.0959 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2661 2.0523 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5519 1.6651 -1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 0.6310 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 2.0475 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7101 3.1514 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4507 3.1363 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 0.3211 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5274 4.2393 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 -0.5342 0.1179 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8873 4.2345 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5302 -0.0412 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9902 -2.0063 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3478 0.8543 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8320 0.9803 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2782 -3.6162 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9811 1.2446 -1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6187 -0.2651 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1952 -3.8070 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0744 -3.6858 -0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -4.1051 1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4442 -3.8630 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 -4.2822 1.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9349 -4.1610 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 1.7254 -2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7069 0.1189 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 0.0554 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 -0.9760 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0343 -0.7686 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 -0.7057 -1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0559 1.7634 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 2.6691 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 1.6010 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 -0.0418 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 3.2024 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4960 3.1898 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 5.1054 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1199 -0.2229 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 5.0976 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5173 -0.4212 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3558 0.8898 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7876 -0.7956 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2777 -2.3427 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5644 -2.5950 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2024 -0.8112 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8428 -4.2375 0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5569 -3.9312 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0247 1.4452 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6507 0.3863 -2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 2.1053 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4680 -0.4937 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3087 -1.1495 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6943 -0.1339 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2819 1.9991 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8697 2.9776 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 -3.4488 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -4.1990 2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1293 -3.7649 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -4.5125 2.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 -4.2960 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 25 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 29 1 0 0 0 0 6 27 2 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 23 1 0 0 0 0 9 27 1 0 0 0 0 9 58 1 0 0 0 0 10 28 1 0 0 0 0 10 67 1 0 0 0 0 10 68 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 2 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 24 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 69 1 0 0 0 0 34 36 2 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 M END > 9939050 > 1.4 > 1 42 97 9 87 52 98 84 29 91 49 14 47 5 23 22 12 70 28 11 31 55 64 25 89 76 75 41 88 59 54 73 36 83 86 21 33 39 50 8 82 30 74 17 51 96 16 58 69 27 35 66 53 32 68 77 45 38 43 79 65 37 46 92 80 3 26 34 81 19 13 18 99 94 15 60 10 40 48 6 62 95 71 20 24 61 44 63 4 72 56 7 93 100 78 67 57 90 85 2 > 45 1 1.33 10 -0.99 11 0.14 14 0.36 15 -0.14 16 0.3 17 0.3 18 0.2 19 -0.15 2 -0.65 20 -0.15 21 0.57 22 -0.15 23 0.36 24 -0.15 25 0.11 26 0.28 27 0.57 28 0.33 29 0.42 3 -0.65 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.57 48 0.15 49 0.15 5 -0.56 50 0.15 52 0.15 58 0.37 6 -0.57 67 0.36 68 0.36 69 0.15 7 -0.69 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.66 9 -0.73 > 11.4 > 13 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 3 28 30 31 hydrophobe 5 7 11 14 15 18 rings 6 15 18 19 20 22 24 rings 6 32 33 34 35 36 37 rings 6 8 11 12 13 16 17 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0097A86A00000001 > 108.0944 > 66.075 > 10290309 65 18336536184069361221 10675989 125 18342178873083935824 12522641 24 18340211779048090241 13140716 1 18337667645715472754 14117953 113 18340769257050152582 14295345 954 18262242230798620563 15351339 4 18192153694630014698 15400415 2 18194680590703230273 15775530 1 17537143766823433149 15927050 60 18339922718611528319 16112460 7 18340771537292483304 21033648 29 18194676192767573760 23559900 14 18199468934552526472 249057 3 18341615953469494452 3178227 256 18408881828847111272 3298306 158 18408316679675548062 3411729 13 18411141294935073551 4058900 60 18339655536747668224 4073 2 18122625217659195224 463206 1 18409730621796341630 5265222 85 18116728498139036876 59755656 215 18261112941782545661 6371380 46 18411983598008773992 653340 110 17834673073477599138 6669772 16 17967533433035865475 > 716.02 15.63 6.28 1.38 24.89 5.44 -0.12 -11 0.01 -7.21 2.31 -0.08 -0.02 0.43 > 1504.665 > 405.9 > 2 5 10 $$$$