131752038 -OEChem-09042107493D 49 50 0 1 0 0 0 0 0999 V2000 -0.6302 2.8023 0.6957 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 -0.6676 -0.1352 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 4.5139 0.3662 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1005 -0.0404 0.7584 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9912 -1.6260 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1004 1.2527 -0.9542 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7370 -0.1234 -1.2865 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6610 1.3979 0.3800 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1744 -1.1776 -1.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0702 2.3879 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0988 0.9912 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4738 3.3817 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3174 -1.7538 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 0.1289 1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2949 2.5879 -1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5854 -1.3717 -1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7985 -1.6036 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9881 -0.4408 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 -2.7213 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 -1.4035 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 -0.4901 2.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 -1.9092 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 -3.2215 1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9406 -1.1108 1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 0.2168 1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 1.5449 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4997 0.0862 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 0.8738 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 -2.0229 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 -0.7299 -2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5970 1.3525 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7608 1.8789 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8732 3.4720 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7553 -0.6897 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6796 -1.6517 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 -2.5371 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 -3.4494 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 -3.2976 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 -2.1948 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9867 -0.1477 3.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 -0.2343 2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 -1.5814 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 -3.9969 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1096 -3.5499 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 -3.1389 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 -1.4399 2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5360 0.2091 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1152 1.0016 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1076 0.4858 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 20 1 0 0 0 0 3 12 2 0 0 0 0 4 18 2 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 14 2 0 0 0 0 11 31 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 131752038 > 0.8 > 3 45 32 13 118 35 113 122 2 75 88 55 31 57 51 137 38 138 79 25 54 22 139 96 27 72 136 6 1 60 103 64 84 46 62 125 93 41 29 145 116 16 81 114 24 97 68 69 18 20 61 4 110 133 85 111 129 120 7 117 89 132 5 67 112 47 101 119 71 141 65 59 78 36 37 126 9 115 49 56 130 73 40 121 70 33 98 109 21 99 131 105 66 26 86 34 91 104 76 146 39 107 124 30 23 142 140 95 74 77 82 53 15 48 44 92 52 148 134 83 63 28 106 19 17 12 90 80 11 8 43 108 128 94 58 87 143 144 14 100 123 42 135 10 147 50 127 102 > 30 1 -0.43 10 -0.12 11 -0.29 12 0.71 13 -0.28 14 -0.12 15 -0.3 16 -0.29 17 0.2 18 0.49 19 0.14 2 -0.43 20 0.71 21 0.14 22 -0.12 23 0.14 24 -0.29 25 0.14 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 46 0.15 5 -0.57 6 0.14 7 0.28 8 0.42 9 0.14 > 3.8 > 6 1 23 hydrophobe 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 6 8 10 12 rings > 25 > 0 > 3 > 3 > 0 > 0 > 1 > 10 > 07DA606600000003 > 67.0533 > 30.447 > 1100329 8 18265334095971121410 11595378 159 18266171739296053858 12553582 1 18410859832452745030 12788726 201 18118980091335108438 13004483 165 18120076308844450483 13140716 1 17908142423065554481 133893 2 17899958719459673342 13583140 156 18118420651024297331 13965767 371 17266970644591405043 14022347 108 18267885920351242574 14081887 123 18194394494710214576 14251757 17 15285631045715821418 14787075 74 18261966236157844972 15475509 35 17677915568200029507 17980427 23 17774712152034191101 192875 21 18202565077649318943 20600515 1 18272925051119259814 21421861 104 18336559277601817129 22149856 69 16843913974567782923 23419403 2 18042102350222633253 23559900 14 17846234244917089718 2748010 2 17334522414113820933 35225 105 17691959363395101570 392239 28 18192966397173863392 394222 165 17983584292703237853 469060 322 17979032198990434746 484985 159 16594481818972194714 7064713 232 17775006760656883225 7097593 13 18409444821265149255 81228 2 17902234407997730540 90316 7 18268711606449266235 > 485.14 6.93 4.19 1.8 1.48 3.63 -0.09 -3.65 -2.72 -2.75 -0.32 0 -0.65 -1.38 > 1005.651 > 276.3 > 2 5 10 $$$$