16009244 -OEChem-05092422343D 61 64 0 0 0 0 0 0 0999 V2000 3.2402 -2.5657 1.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8981 0.7195 0.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8252 -3.8076 1.7165 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 3.1557 -0.9215 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3868 2.5465 1.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 0.0441 -0.9905 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 1.8344 -0.8373 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8884 0.2414 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 -0.6467 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 -1.9133 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 -1.0155 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9108 0.9720 -1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -1.7781 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6743 1.2911 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 -0.4887 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -2.9721 0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5968 0.5612 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0116 1.4489 -0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 -3.0176 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 2.1297 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5796 -3.1041 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 -3.7411 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 -2.3358 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5783 -3.7849 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2636 -2.3796 0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9877 -3.1504 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9462 2.6544 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2996 -2.0213 -1.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2254 2.1853 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5416 3.9087 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6049 1.8178 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1258 2.9932 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 4.7166 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7340 4.2588 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7207 1.2431 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 0.4520 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 1.3492 -2.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1807 -1.0313 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2829 2.0287 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3172 -1.1757 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5344 2.2900 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 -4.2731 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 -1.7699 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4020 0.9292 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8111 -4.3512 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0342 -1.8450 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6800 -3.0960 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1861 -4.1158 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6644 -2.0836 -2.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3440 -2.0777 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1364 -1.0418 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4750 1.1934 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5622 4.3341 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6238 1.7912 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1693 2.7774 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6860 1.7195 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1382 5.7025 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4309 4.8928 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7583 1.0490 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6811 1.1931 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1067 0.4719 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 1 0 0 0 0 2 31 1 0 0 0 0 3 16 2 0 0 0 0 4 20 2 0 0 0 0 5 32 1 0 0 0 0 5 35 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 20 1 0 0 0 0 7 27 1 0 0 0 0 7 44 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 38 1 0 0 0 0 12 20 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 18 2 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 32 1 0 0 0 0 29 52 1 0 0 0 0 30 33 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > 16009244 > 1 > 8 123 154 51 64 48 105 225 23 168 229 121 236 71 129 126 232 3 166 208 110 141 4 192 133 139 242 190 60 98 219 61 250 127 140 183 239 227 6 188 203 57 206 169 220 151 42 103 199 136 30 234 19 153 137 33 164 244 142 187 253 16 21 210 254 128 89 18 130 182 5 150 70 165 231 200 84 11 207 178 52 94 252 46 216 41 117 159 185 93 146 163 108 37 9 78 195 63 167 204 35 209 113 176 175 102 115 223 202 230 122 114 17 161 213 186 125 205 156 171 135 148 251 39 92 224 53 49 155 56 147 162 85 87 238 245 198 20 158 14 143 214 7 95 228 197 196 27 191 112 160 237 77 132 10 243 24 97 15 173 81 55 138 131 189 226 12 79 66 233 73 144 145 174 65 149 34 211 221 222 36 100 193 152 54 72 241 134 62 82 179 177 247 38 83 107 28 43 116 26 235 109 212 118 1 218 170 120 181 47 240 32 25 31 180 157 22 76 101 201 58 80 106 2 249 67 96 172 91 86 119 217 50 124 68 88 75 90 248 215 99 246 74 59 69 104 29 111 184 40 194 44 45 13 > 47 1 -0.57 10 0.03 11 -0.05 12 0.43 13 0.47 14 -0.15 15 -0.15 16 0.47 17 0.08 18 -0.15 19 0.09 2 -0.36 20 0.57 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 0.12 29 -0.15 3 -0.57 30 -0.15 31 0.28 32 0.08 33 -0.15 34 -0.15 35 0.28 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 5 -0.36 52 0.15 53 0.15 57 0.15 58 0.15 6 -0.57 7 -0.55 8 0.1 9 0.09 > 9 > 12 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 6 19 21 22 23 24 25 rings 6 27 29 30 32 33 34 rings 6 6 8 9 10 11 13 rings 6 8 9 14 15 17 18 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00F4481C00000008 > 133.7335 > 60.927 > 10190206 1 18334298708387410910 10677394 325 18268126697483790749 1100329 8 18337114565491903021 11115154 58 18124577933447014847 11227688 84 16032370660264024215 11513181 2 18271812263410300111 11646440 116 18118688952624622459 12156800 1 18195500740514505881 12788726 201 18193290795410216724 12977781 61 17630911342869613550 13383665 225 18262817271739329204 14068700 675 18194677292130683454 14150022 121 18267293426220001904 14394314 77 18411703171758763113 14705955 166 18054201466991447448 15264996 163 18264764545012253799 15351339 4 18046895246251978979 15420108 30 18265614286430870176 15927050 60 18266463105635058414 15968369 153 18339660987540708163 16112460 7 18334292015905301006 1979834 28 17330283771341109729 20642791 13 18410013277920181502 20764821 26 18338238284045709913 21133410 62 18113609064140972879 21304303 172 18339644567843656516 21796203 349 17111866863728973138 392239 28 18411426141186896080 5171179 24 17843676909583238825 5776283 40 17838643079480117638 6287921 2 17476362704379496339 653340 110 18412256264081186648 6608658 132 18342728663869524263 9982175 49 17968672608385757924 > 680.97 13.43 6.95 1.48 14.6 2.3 -0.21 4.79 0.22 -10.49 1.59 -0.53 -0.43 -3.94 > 1485.363 > 368.7 > 2 5 10 $$$$