111032 -OEChem-10091913113D 37 37 0 1 0 0 0 0 0999 V2000 -1.2176 -0.8581 -0.3126 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1269 0.9585 -1.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 1.2379 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 0.0335 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 -1.1822 -0.3407 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4216 0.7808 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 -0.4257 -0.5360 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0603 -1.5904 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 2.3009 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2045 1.8822 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 -2.3541 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 0.0626 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3597 -0.1809 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 -1.3092 1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4097 0.6442 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 -0.2727 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8761 0.3390 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7465 -0.9195 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2265 1.6291 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1598 0.5203 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2259 -0.1606 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 -2.4199 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 -1.9788 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4879 3.1731 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9277 1.9008 2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 2.6491 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5608 2.7514 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2439 2.2270 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0555 1.1916 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2787 -2.6747 1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 -3.2123 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 -2.0760 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2189 -2.2677 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 -1.1858 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 -1.3615 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2911 0.5188 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4313 1.4630 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 M END > 111032 > 0.6 > 13 197 118 189 28 140 124 92 109 117 65 89 153 53 41 119 177 175 138 142 35 150 176 129 40 174 91 19 151 68 144 44 23 160 8 101 108 86 192 130 29 80 190 139 10 100 14 32 57 152 170 143 63 48 181 77 75 97 196 9 69 24 45 110 126 55 60 193 74 188 39 162 58 46 122 184 167 22 6 36 133 85 198 38 114 50 47 116 71 54 195 16 79 84 115 49 145 72 103 164 105 161 104 173 107 185 73 106 7 93 70 128 147 34 137 169 180 26 183 52 132 66 165 120 15 113 102 12 182 82 156 131 43 194 135 78 166 121 191 31 178 155 25 199 1 158 42 56 90 141 187 37 171 4 95 67 64 96 51 134 87 136 179 27 2 159 30 18 88 123 127 20 148 186 154 11 149 76 3 99 157 94 62 59 17 125 83 172 168 61 146 81 5 112 111 21 163 98 33 > 9 1 -0.43 12 0.71 13 -0.12 14 0.14 15 -0.3 2 -0.57 36 0.15 37 0.15 7 0.28 > 4.2 > 3 1 2 acceptor 3 3 9 10 hydrophobe 6 3 4 5 6 7 8 rings > 15 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0001B1B80000000D > 35.7537 > 15.223 > 10465860 228 18341615940236205504 10608611 8 18408881841515735237 107287 299 18337116781557305820 10922523 26 18335412465540992637 10980938 120 18272373121703246939 11471102 20 18342452617076698159 11471102 22 18411140250851423131 12932764 1 18130792325346719405 13134695 92 18201710705211133716 13296908 3 18113623417167276059 13380535 21 18266746959358895782 13533116 47 18412547630847848611 13922767 16 18342736278286746899 14178342 30 18053649562886477058 14289901 80 18263371450562033083 15219456 202 18335140912176021483 15501101 241 18408601452938670068 15653759 3 18040714736414679143 15775835 57 18130505356853811373 16945 1 18200580463171300718 17041 49 18059577940488787641 17357990 137 16845303751534565043 17844478 74 18259987072003881445 1813 80 17416421865729021758 18175812 5 18260552229739388991 18186145 218 18186517687887642403 19049666 15 18189324672153339701 20339313 130 18201164247958639294 20559304 39 18202568367035325792 20645477 70 18342452621514447871 20671657 1 18271526493650045070 20708731 107 18335146401323522060 20715346 28 18188197771513920565 20871998 22 17914337875262713358 21041028 32 18200314290852206336 21061003 4 18268712714392917375 21501502 16 18340483494867970551 21524375 3 17626936831446641488 21730867 7 18334296491292891444 22169311 14 18335707113678278755 22854114 111 18271242828008164697 22943178 12 18260546745055537411 23175994 123 18198064685782672494 23557571 272 17530958112058229573 23559900 14 18113337501009829839 2748010 2 18262220162660567724 31174 14 18411140263883913971 3286 77 18411983546547988975 458136 41 18194133029959937168 49207404 50 18191029108481608771 6049 1 18186515480116268493 7364860 26 18272647965751605984 74978 22 17846497079672444695 7615 1 17131252658475985157 77492 1 16988840596784367447 81228 2 17405429901819891898 8809292 202 18186809032578217955 88987 49 14620785041980419701 > 296.95 6.95 2.27 1.13 6.19 0.04 -0.06 -0.94 -1.09 -2.57 -0.3 0.15 0.39 0.73 > 588.867 > 176.7 > 2 5 10 $$$$