71559618 -OEChem-04252407473D 55 56 0 1 0 0 0 0 0999 V2000 -0.7580 -0.1005 -0.9463 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8138 0.8620 -0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 -0.5397 -1.2679 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 3.5310 -1.3487 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4239 3.2750 0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4896 -1.4349 -0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4948 2.3499 1.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5093 0.2761 2.7003 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 -1.4944 0.7972 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2352 -0.5547 2.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0965 0.9089 0.2872 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 1.1138 -1.5848 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7016 2.3053 -0.6867 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1917 2.3078 -0.3381 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6533 0.9380 0.1686 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1691 -0.1854 -0.7547 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2254 0.7572 -0.8032 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9486 1.0962 0.5041 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7050 0.0122 1.5539 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1377 1.0089 -1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 -1.3735 0.9883 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3042 -1.5955 -0.3439 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6978 -2.9093 -1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7597 0.1613 1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -2.4866 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2530 0.3314 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8307 -3.7582 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1017 -4.8024 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8699 1.2001 -2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 2.2828 0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 2.6237 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2423 0.7710 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 -0.1078 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5415 1.4892 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0267 1.1898 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 0.0481 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4923 1.9032 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3339 0.1278 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7551 -2.1458 1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2203 -1.6108 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6424 1.4206 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7526 -2.9110 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 -3.0520 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -3.7611 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8897 3.5466 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 3.0171 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 3.0142 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3446 -0.4353 3.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6982 -0.9326 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2456 -2.2722 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5173 -2.5624 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6011 0.0993 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5203 1.3616 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7415 -0.3471 1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3422 -5.7285 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 17 1 0 0 0 0 3 22 1 0 0 0 0 4 13 1 0 0 0 0 4 45 1 0 0 0 0 5 14 1 0 0 0 0 5 46 1 0 0 0 0 6 16 1 0 0 0 0 6 25 1 0 0 0 0 7 18 1 0 0 0 0 7 47 1 0 0 0 0 8 19 1 0 0 0 0 8 48 1 0 0 0 0 9 21 1 0 0 0 0 9 49 1 0 0 0 0 10 24 2 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 3 0 0 0 0 28 55 1 0 0 0 0 M END > 71559618 > 1.2 > 1 77 65 66 9 13 63 43 23 103 37 40 48 80 4 90 112 99 100 86 32 114 2 59 58 16 61 106 45 72 75 53 56 91 85 94 115 104 10 69 50 29 47 14 111 42 108 88 84 60 82 26 81 27 12 110 95 96 113 31 68 15 93 73 107 105 62 83 20 6 49 92 101 21 98 97 70 28 74 102 38 11 54 8 44 19 71 57 109 55 22 89 24 39 52 30 36 78 7 41 46 79 25 76 5 34 35 64 51 17 18 87 3 33 67 > 34 1 -0.56 10 -0.57 11 -0.73 12 0.28 13 0.28 14 0.28 15 0.3 16 0.56 17 0.56 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 24 0.57 25 0.48 26 0.06 27 -0.2 28 -0.18 3 -0.56 4 -0.68 41 0.37 45 0.4 46 0.4 47 0.4 48 0.4 49 0.4 5 -0.68 55 0.18 6 -0.56 7 -0.68 8 -0.68 9 -0.68 > 9.4 > 19 1 1 acceptor 1 10 acceptor 1 11 donor 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 12 13 14 15 16 rings 6 3 17 18 19 21 22 rings > 28 > 10 > 0 > 0 > 0 > 0 > 1 > 2 > 0443E9C200000001 > 67.791 > 96.55 > 10928967 22 17895183364789323378 11552529 35 17845650490021072279 11796584 16 16950857993747507929 12422481 6 18120117004271932257 12553582 1 18333734636746009284 12633257 1 18059855064779840872 12925494 130 17622167867407891289 13004483 165 18260267443227309853 13140716 1 18412262877988203886 14705955 166 17631732647400090073 15537594 2 18114191868662632254 16728300 4 17822287930353807291 1813 80 17240772773798406501 21033648 29 18271241612997085553 21315759 227 16808708852156905707 21703447 108 17479179013230261435 22122407 14 16056876965759101818 23559900 14 17917447431278848308 56633871 153 18409732863500101939 57724786 102 16200142197709667024 7097593 13 18265062503650862237 960060 61 14273749446648514708 > 512.55 11.64 4.47 1.79 0.1 3.84 -0.59 3.52 -6.81 -3.6 1.05 0.91 -0.34 -0.12 > 1040.375 > 292.2 > 2 5 10 $$$$