53383603 -OEChem-04192420383D 74 76 0 1 0 0 0 0 0999 V2000 3.0952 2.2774 -0.9156 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0964 -1.3190 2.2245 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 0.2251 -1.7026 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2728 1.0782 2.7039 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -1.6136 1.0775 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8778 2.1957 0.7581 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4521 0.4072 0.4594 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8176 1.1013 1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2537 -1.0727 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9841 0.5222 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 0.6643 1.8599 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4515 -0.7903 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 -1.7305 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -0.8452 1.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9085 0.9285 -0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3671 1.3878 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 -3.0639 1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 -3.4971 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9984 1.5201 1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2323 -2.8931 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 -3.3613 -1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6226 2.9057 -2.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3897 -2.7286 -1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 -1.2018 -1.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2527 2.4636 1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 4.3914 -2.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 -0.7334 -2.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 1.3593 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 0.7824 -3.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7628 1.4024 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4327 0.2902 1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6163 0.3764 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2862 -0.7359 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8780 -0.6928 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8867 2.1936 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 0.8278 2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3560 1.3842 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4054 0.5977 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 0.9168 2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5447 -0.7054 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4100 -1.1101 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4812 -2.7998 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 2.4051 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 0.8609 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 -3.3781 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 -3.5989 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -4.5909 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7539 -3.2117 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 -1.8046 -0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 -3.1450 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3964 -3.2187 -2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1518 -4.4472 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5445 2.7360 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 2.4775 -2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 2.5094 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8364 -3.1386 -2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0467 -3.0180 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0647 -0.7627 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3651 -0.8505 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3269 2.6153 2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5365 3.4102 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 4.8295 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9745 4.5760 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 4.9043 -2.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7236 -1.1655 -3.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 -1.0561 -2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7295 1.0955 -3.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 1.2424 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3996 1.1699 -3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5638 2.2280 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9808 0.2442 2.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0752 0.4088 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4896 -1.5686 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5413 -1.4924 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 19 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 19 1 0 0 0 0 6 25 1 0 0 0 0 6 55 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 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 18 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 26 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 29 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 70 1 0 0 0 0 31 33 2 0 0 0 0 31 71 1 0 0 0 0 32 34 2 0 0 0 0 32 72 1 0 0 0 0 33 34 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > 53383603 > 1.4 > 3 97 80 91 46 53 82 19 14 60 35 95 69 65 56 99 30 47 84 29 92 38 54 39 101 76 55 40 27 31 20 102 59 81 21 96 48 62 34 87 70 61 4 68 100 78 11 57 98 71 33 23 16 64 66 12 6 89 93 10 45 2 51 50 37 63 75 72 7 13 17 32 79 24 8 49 44 77 86 28 43 67 26 41 85 36 15 1 83 18 74 5 42 90 52 25 88 9 94 73 58 22 > 31 1 -0.43 11 0.06 12 0.14 13 -0.29 14 0.57 15 0.66 16 0.06 17 0.3 19 0.57 2 -0.57 22 0.28 25 0.44 28 -0.14 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.57 42 0.15 5 -0.47 55 0.37 6 -0.73 7 0.2 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 9 -0.03 > 16 > 10 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 3 18 20 21 hydrophobe 3 23 24 27 hydrophobe 5 7 9 10 12 13 rings 6 28 30 31 32 33 34 rings 6 5 7 8 9 11 14 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 032E91B300000003 > 59.4743 > 50.846 > 11479125 193 17823973652892895725 12156800 1 17908742670799759375 12467345 10 18410575067631019823 12608794 3 17460295863001171504 12788726 201 17131833140327757689 14289585 56 18115589215066588172 15721738 202 17751640090548361331 161222 619 15503784237286429141 18681886 176 18408887339227121904 19319366 153 18412256255249113507 20764821 26 18057306482963411195 21860390 5 17750250139787601500 22121540 332 16370720461628459972 3052486 1 18129371756271145043 338550 245 18342176652469285622 3493558 16 16231700599124264651 469060 322 17823115969535487191 6669772 16 18056752350678732264 9896288 288 16839944504997989962 > 666.26 10.97 4.13 2.8 7.68 0.27 -1.21 -1.96 0.34 -2.06 -1.97 0.76 -0.81 -2.73 > 1379.948 > 378.4 > 2 5 10 $$$$