51340301 -OEChem-03292407263D 84 84 0 1 0 0 0 0 0999 V2000 -4.9219 3.0522 -0.8645 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9997 0.4603 -0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2031 -0.3128 0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 2.9404 -2.3307 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 4.5009 -0.7885 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4147 -0.0028 0.5961 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 2.1827 -0.6271 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4942 3.0132 -0.6910 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0578 1.4471 0.7104 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2692 2.0866 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1109 0.3462 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3533 3.7601 -2.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5021 2.3628 1.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9876 -0.9026 1.3903 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0841 2.7698 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3558 -1.4908 1.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1549 -1.9006 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 3.3677 0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 2.8844 -1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 -2.4221 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5109 0.5237 1.7826 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8107 -4.5214 -1.3418 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3331 -3.3851 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -0.5944 0.8095 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5530 -4.9539 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 -2.0594 2.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 -4.0004 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2509 3.5466 -1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 -3.1926 -2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9488 -0.7699 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2793 0.1473 2.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6746 0.8141 2.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 -5.5805 -2.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 -2.0449 -1.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2902 -1.8884 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9372 0.5541 2.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2554 0.0462 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 -0.7837 -2.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7899 1.4573 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 3.7766 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1539 0.9175 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 1.3187 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3579 1.5337 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2288 4.3883 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4846 4.4254 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 3.0601 -2.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4750 2.8227 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7719 3.1581 2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6075 1.7976 2.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5326 -0.5960 2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7183 2.5005 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8930 -1.8190 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9822 -0.7433 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2569 -2.3528 2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6083 -2.2283 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 2.7886 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 3.3630 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 4.3923 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6465 2.4243 -2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2907 1.4478 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4985 -4.4563 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0202 -1.5465 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8827 -3.6044 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 -5.1334 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4291 -5.9217 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 -1.6346 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0542 -2.9451 2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7113 -1.3194 2.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 -3.8235 1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 -3.1859 -2.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 0.1373 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0215 0.9464 3.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 -0.0146 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4486 -0.7681 3.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4835 1.2658 3.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5199 -6.5357 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 -5.2763 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7627 -5.7501 -3.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 -2.7575 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7613 0.7848 3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 -0.9486 -3.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 -0.0086 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 -0.4132 -3.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0053 3.3700 -2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 51 1 0 0 0 0 2 11 2 0 0 0 0 3 24 1 0 0 0 0 3 37 1 0 0 0 0 4 28 1 0 0 0 0 4 84 1 0 0 0 0 5 28 2 0 0 0 0 6 37 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 39 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 41 1 0 0 0 0 10 15 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 14 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 50 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 20 2 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 28 1 0 0 0 0 19 59 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 60 1 0 0 0 0 22 25 1 0 0 0 0 22 29 1 0 0 0 0 22 33 1 0 0 0 0 22 61 1 0 0 0 0 23 27 2 0 0 0 0 23 63 1 0 0 0 0 24 30 1 0 0 0 0 24 62 1 0 0 0 0 25 27 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 29 34 2 0 0 0 0 29 70 1 0 0 0 0 30 35 2 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 36 2 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 35 79 1 0 0 0 0 36 37 1 0 0 0 0 36 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 M END > 51340301 > 1.6 > 1 219 72 56 158 169 269 3 202 135 53 127 266 129 7 272 61 90 20 229 21 124 156 8 98 50 181 110 43 273 225 140 217 166 237 191 67 122 109 253 5 62 113 68 238 64 222 161 188 13 75 190 155 34 240 226 270 182 218 31 118 82 263 71 143 137 125 63 208 172 87 242 189 152 105 227 185 268 108 39 258 57 141 150 16 89 2 197 164 215 138 107 282 157 281 29 256 262 279 198 195 117 250 234 271 276 119 261 278 239 196 203 145 92 252 186 275 120 149 151 12 144 246 6 265 251 168 52 170 213 274 244 78 17 45 33 131 264 192 126 259 260 193 46 206 147 176 103 102 254 60 97 134 70 201 86 249 24 93 136 284 247 231 114 180 73 159 35 79 200 37 84 283 210 47 233 95 221 255 11 285 243 165 228 51 160 235 212 163 55 179 174 287 209 77 204 85 101 280 286 232 162 167 44 205 177 223 66 54 171 241 211 94 38 199 76 49 27 14 142 115 248 267 187 99 116 146 40 128 214 139 216 69 25 106 111 91 9 58 220 148 178 96 175 88 123 100 154 173 83 121 112 230 224 130 81 277 42 236 194 183 36 10 65 18 153 23 104 19 59 257 245 32 4 30 207 41 80 74 133 15 48 26 22 184 28 132 > 43 1 -0.68 10 0.14 11 0.45 14 0.2 15 -0.28 17 -0.29 18 0.14 19 -0.14 2 -0.57 20 -0.14 21 0.14 22 0.14 23 -0.15 24 0.42 25 0.14 26 0.14 27 -0.29 28 0.71 29 -0.29 3 -0.43 30 -0.29 32 -0.29 34 -0.14 35 -0.15 36 -0.14 37 0.71 38 0.14 4 -0.65 5 -0.57 51 0.4 55 0.15 59 0.15 6 -0.57 63 0.15 69 0.15 7 0.28 70 0.15 71 0.15 75 0.15 79 0.15 80 0.15 84 0.5 9 0.06 > 14.6 > 16 1 1 acceptor 1 1 donor 1 12 hydrophobe 1 13 hydrophobe 1 16 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 26 hydrophobe 1 33 hydrophobe 1 38 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 28 anion 4 22 25 27 29 hydrophobe 6 3 21 24 32 36 37 rings > 38 > 7 > 0 > 5 > 0 > 0 > 1 > 7 > 030F640D00000001 > 76.9442 > 81.296 > 10675989 125 16529169660594612405 10794284 68 18117284855829407004 10838868 49 17896013517051974987 10842077 115 17538274043364942357 11170278 133 18188787157039159116 11763715 3 15759625368092055702 12422481 6 18340764965723644320 14040221 299 18338247002385871910 14950920 106 17532931829656091666 15001296 14 18049174546219222452 15444296 121 18188495795437966562 15444296 7 18261673792220392828 15968369 26 18191024513061911261 19315092 285 15793442840926492739 20764821 26 18338245984884908223 21033648 29 17987782108245308346 238918 7 18342172241585761103 354706 109 18197467758432786841 6176135 31 18410867555405076553 86090 222 18129661890291976972 > 746.81 13.35 7.45 2.73 3 4.95 -0.24 -4.14 -9.37 -1.59 5.64 1.96 -0.02 2.36 > 1489.117 > 440.8 > 2 5 10 $$$$