54710236 -OEChem-04242418553D 50 52 0 1 0 0 0 0 0999 V2000 -3.8892 -1.2912 -1.4363 S 0 0 1 0 0 0 0 0 0 0 0 0 -0.3465 -1.5794 1.5108 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 2.3266 -0.6361 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8127 2.1849 1.3629 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 -2.1328 -0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.7896 -1.9835 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7204 0.4560 -0.5261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 0.5324 0.0937 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7681 -3.3041 -0.4059 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8134 1.1291 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 -0.8989 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9135 1.5934 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -1.5506 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5387 1.1580 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 0.4419 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0466 2.3227 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 -0.8325 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0944 -1.5982 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0322 -2.8860 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 1.1615 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0978 2.8261 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2543 -2.9207 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -3.5651 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 0.9397 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2639 0.2105 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5937 2.0985 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5898 0.6402 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9196 2.5283 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9176 1.7991 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 0.4838 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 2.0084 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 0.7572 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4732 2.2687 0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5172 1.6474 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6425 3.1726 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 -1.1551 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -3.4428 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5439 1.9967 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8986 3.3426 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6626 3.5290 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -3.4452 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3405 -4.5961 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7179 -0.3128 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 -2.0022 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8877 2.7221 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3923 0.0973 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1765 3.4305 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9498 2.1340 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 -3.1570 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3372 -4.0359 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 25 1 0 0 0 0 2 17 1 0 0 0 0 2 44 1 0 0 0 0 3 14 2 0 0 0 0 4 20 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 20 1 0 0 0 0 8 24 1 0 0 0 0 8 43 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 54710236 > 1 > 1 12 67 69 44 39 22 3 72 10 45 85 52 59 76 60 19 24 55 73 43 86 35 21 62 46 23 68 70 57 65 78 41 34 64 71 18 14 88 81 47 40 80 51 25 15 4 42 31 8 53 49 87 84 54 56 5 63 13 30 61 26 74 20 38 58 9 7 11 66 28 29 33 37 6 89 48 2 36 82 77 17 83 27 50 16 75 79 32 > 38 1 0.49 10 0.3 11 0.12 13 0.03 14 0.62 15 0.03 17 0.05 18 -0.15 19 -0.15 2 -0.53 20 0.62 22 -0.15 23 -0.15 24 0.12 25 0.06 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 43 0.37 44 0.45 45 0.15 46 0.15 47 0.15 48 0.15 49 0.36 5 0.05 50 0.36 6 -0.5 7 -0.48 8 -0.55 9 -0.82 > 8 > 8 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 8 donor 6 11 13 18 19 22 23 rings 6 24 25 26 27 28 29 rings 6 7 11 13 14 15 17 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 7 > 0342CFDC00000001 > 84.1131 > 40.621 > 10074138 170 15538634525618838233 10411042 1 17613438849195938706 10595046 47 18412544301731099437 10622 236 18199163171462391735 11135609 187 18335984263676234840 11135926 11 18335696161332118310 12107183 9 17835806296541240513 12236239 1 18269838618958698305 12788726 201 17774730744831928593 13140716 1 18188221927169824202 13540713 4 18043278849682749298 13631057 29 18197214961047377263 13726171 33 17774736328062553369 14790565 3 18195253204754859569 14931854 50 18339070597041480135 15001296 14 18336546010579663083 15250474 111 18342446033229995991 15537594 2 18343308084932165983 18608769 82 18190749824497713195 20511986 3 18341322319055266421 20554085 129 18272642490280734320 20612939 158 18261676961188358033 21033648 144 18113897156697033311 21033648 29 16443345330561795639 21054139 6 18340202020186282460 21781055 127 16772685291457215481 22182313 1 18044969920019746106 22393880 68 18201721794510802036 23522609 53 17986974989391320113 23559900 14 18200866263191096170 24771293 8 18338789036819219570 3004659 81 18269272361458465719 4073 2 18335145318596150608 4149490 64 18186524289083753987 463206 1 18335986384909550579 5104073 3 18113909238202478688 563151 97 18335985376098436900 67856867 119 18410853218830453816 9981440 41 18189344627146352234 > 556.37 14.84 4.17 1.22 0.01 2 0.18 -8.54 3.63 3.79 -0.43 -0.74 0.21 -3.13 > 1177.548 > 312.2 > 2 5 10 $$$$