50897765 -OEChem-05102422583D 58 61 0 1 0 0 0 0 0999 V2000 2.1764 1.2819 1.1002 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1804 0.7103 1.9874 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0533 2.3411 1.5636 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3474 1.6189 -1.6446 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4344 1.7586 -0.3539 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.4315 1.3215 0.6881 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 -1.4007 0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 2.6786 -0.2738 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4703 3.7045 -1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 3.0039 -2.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3221 2.2217 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9274 1.8145 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1954 -0.0412 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 -1.2396 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5496 0.4727 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5777 0.1603 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 -2.2596 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9374 0.0600 2.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2667 0.0485 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3717 -0.7883 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4222 -0.8486 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1389 -1.2420 -1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8817 -2.0571 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0424 -0.7768 2.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7597 -1.2010 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9205 -3.4663 -0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1881 0.4986 3.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7833 -0.0710 -2.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 -2.0878 -2.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7805 -2.5805 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5438 -3.6352 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2056 3.1904 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 4.5850 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4566 4.0493 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 2.3221 -3.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9318 3.7050 -3.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 2.8764 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7701 1.3774 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9423 1.5889 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0255 1.0940 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0129 0.3341 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4970 -0.6959 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9634 -1.8876 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5518 -2.8403 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3580 -1.1085 3.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6179 -1.8528 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5463 -4.2813 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 0.0961 3.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1525 1.5913 3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6666 0.1435 4.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0333 0.5920 -2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4106 0.5313 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4176 -0.4460 -2.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4745 -1.5040 -2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 -2.4860 -3.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8309 -2.9363 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 -2.6537 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0856 -4.5612 -1.0806 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 5 1 0 0 0 0 1 13 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 39 1 0 0 0 0 7 14 1 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 17 23 1 0 0 0 0 17 26 1 0 0 0 0 18 24 1 0 0 0 0 18 27 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 31 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 50897765 > 1 > 1 62 27 119 36 4 99 54 20 94 115 109 47 110 72 90 17 46 121 40 33 24 95 111 23 80 14 120 114 118 71 31 82 107 63 22 41 65 48 61 116 79 92 108 81 10 76 123 78 69 103 32 93 60 43 101 7 12 74 59 34 117 42 91 58 28 44 104 100 70 51 106 13 73 6 26 66 3 49 102 113 77 16 85 55 67 38 122 50 96 88 30 87 39 89 68 11 37 52 105 21 19 97 64 98 45 112 18 25 83 5 29 9 8 57 35 84 86 15 56 75 53 2 > 36 1 1.45 11 0.36 12 0.57 13 -0.01 14 0.31 15 0.12 16 -0.15 18 -0.14 19 -0.15 2 -0.65 20 -0.14 21 -0.15 22 0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.14 3 -0.65 30 0.16 31 -0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.85 57 0.15 58 0.15 6 -0.55 7 -0.62 8 0.42 > 7 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 3 22 28 29 hydrophobe 5 5 8 9 10 11 rings 6 13 14 16 17 21 23 rings 6 15 18 19 20 24 25 rings 6 7 14 17 26 30 31 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 0308A36500000001 > 81.8602 > 50.8 > 10675989 125 16754643816619733807 10928967 22 18055649321182759142 11477941 20 17537757342073428790 11513181 2 17202498705269016318 11828532 37 16662639776532401467 12363563 72 17967827019503144496 12596602 18 16917344848735153658 13402501 40 18335424538799849154 13583140 156 17346307159760231457 13782708 43 18194971739048851086 14747281 78 17095512977718602317 14932701 244 8284755747008361257 17138139 8 17196277956779529479 17357779 13 18187647976934479033 17492 54 18041295343574838436 19315092 285 17703496779523717699 20028762 73 17846208969436200414 20645477 70 17896885550422469697 20775530 9 18122919628871588570 21315764 371 17844242054470260385 23559900 14 18040996275985100533 25222932 49 16555351682509291495 3737641 26 18057055601255404742 404807 14 17481709650958841079 437795 70 18116417160555664093 44802255 64 14859824535427345036 46194498 28 17750808825028109619 463206 1 18271522117421651463 469060 322 18338222804661834686 508706 21 18114464457489157331 613672 6 18259703376239123450 66674814 147 18339346578338676843 6669772 16 17683556157292548988 6913067 236 18338224986700302586 > 609.26 11.05 4.11 2.45 6.22 0.27 -0.93 -6.96 1.39 -3.9 2.55 3.2 0.8 -0.23 > 1308.149 > 338.4 > 2 5 10 $$$$