3033674 -OEChem-10191916273D 47 48 0 1 0 0 0 0 0999 V2000 7.1419 -2.1931 0.0947 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -3.4379 0.0154 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9995 -2.3369 -1.7500 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9627 -0.5705 -0.3114 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5683 2.0529 -0.8199 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 2.0872 1.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7813 1.5362 0.6093 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9002 0.0696 -0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6469 -2.2111 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9181 -2.5334 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1342 -0.8127 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1636 0.7832 -1.0379 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3772 0.6560 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4508 -3.9140 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5472 0.6874 -2.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2801 2.0613 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9808 1.4613 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2694 2.6699 -1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 2.0785 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 1.4698 1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0405 2.6785 -0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4396 1.0296 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0311 -1.0698 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7458 1.0105 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5502 -0.0628 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7122 -0.9577 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8651 -2.2317 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8645 -2.9460 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8321 -2.2945 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6899 -1.7865 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7164 -2.4851 1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8967 -0.0673 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8959 -0.7313 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 -0.0360 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6949 -3.9833 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3602 -4.1248 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7145 -4.6893 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 1.4644 -2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6702 0.8395 -3.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9882 -0.2845 -2.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 0.9917 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 3.1383 -2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5545 1.0032 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 3.1554 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1349 1.8041 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5776 -0.0987 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2520 -1.7130 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 7 13 2 0 0 0 0 8 22 2 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 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 47 1 0 0 0 0 M END > 3033674 > 1 > 1 84 35 28 143 93 135 29 59 27 95 60 119 23 102 40 82 128 162 61 37 131 113 89 91 42 72 101 65 85 166 151 99 32 79 115 12 168 97 58 125 146 71 63 73 103 57 50 109 51 124 121 133 15 45 167 156 160 116 80 43 4 38 132 98 130 49 30 13 141 108 118 90 64 52 69 137 169 106 155 31 100 21 83 68 142 147 94 111 44 41 110 53 39 105 18 3 55 120 54 117 136 66 157 145 150 104 92 134 33 77 8 87 139 74 154 123 88 10 62 20 107 6 112 25 70 126 11 47 75 163 34 148 86 17 7 48 26 67 81 16 158 149 78 46 153 140 14 165 19 2 24 152 122 96 36 144 56 22 76 5 138 161 127 9 159 129 164 114 > 30 1 -0.34 11 0.28 12 0.34 13 0.66 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.34 20 -0.15 21 -0.15 22 0.39 23 -0.14 24 -0.15 25 -0.15 26 0.16 27 1.16 3 -0.34 4 -0.43 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.17 7 -0.57 8 -0.62 > 10 > 5 1 14 hydrophobe 1 5 acceptor 1 7 acceptor 6 16 17 18 19 20 21 rings 6 8 22 23 24 25 26 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 002E4A4A00000001 > 63.6858 > 25.379 > 10669705 251 18339647853600100507 10740516 88 18340499905933259839 11393246 34 18408041810701001243 11409948 8 18271794754220603914 117089 54 18335709372973988571 12342043 65 18409723002371351849 12623949 98 18343869926536430460 12633257 1 15769491041014466497 12778500 126 12319467567383018428 12895837 130 8862937274206694107 13103583 49 15984808363735947724 13383661 66 18200884954831200314 13533116 47 18194403514637895433 13782708 43 18335135371446605275 13955234 65 18058997515116195816 14216079 64 18335699507829449627 14251764 30 18409448063922804895 14428016 167 18410289255434471451 14556957 393 14273725232256228287 15064986 96 17703516498256975535 15350500 55 9295283937445138426 15475509 35 18129941303225761713 15510800 12 18409160030568281387 16994733 274 11383844762272033375 18335252 98 18410292553789259776 20165401 70 18270118062859580839 20398071 356 18411702110489942523 20715895 44 9151169857586467134 21095086 4 18412269414912896302 21344244 181 18041561463959427515 21344244 246 18114472249240893252 21585481 104 14346616234775708527 21682296 61 18410014351693653723 229767 8 18126010369064014694 255183 451 18041279976034641045 270888 7 9583520910682116041 2748736 6 9583514296142479355 3862424 121 18042140876174489759 46194498 28 17822566226163617077 465052 167 18273496775717097636 5104073 3 15553587660433829793 5718773 13 18408885157351891571 58260988 114 18058176024546006944 636775 8 18270126708802438070 7970288 3 18408884053392133695 8863177 126 18412543214877318842 9980921 177 11815356852907756572 999808 66 18413388735572932423 > 505.37 22.04 4.11 1.4 23.18 2.76 -0.57 31.39 2.73 1.03 -0.3 0.2 -0.38 3.4 > 1058.176 > 286.4 > 2 5 10 $$$$