131751043 -OEChem-09042102563D 62 63 0 1 0 0 0 0 0999 V2000 -4.9733 0.6395 -0.7425 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4218 -1.5985 0.5609 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2184 -1.3545 2.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9143 -0.9190 -1.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1642 0.0775 1.8646 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5205 -0.0597 -2.8165 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1450 -1.6336 -0.0859 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1126 -0.9517 0.8026 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3740 0.5435 0.5700 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1934 -0.6841 -1.2854 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8236 -3.0912 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3339 1.1987 1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1415 -0.9199 -2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0858 1.3137 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8028 2.4429 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 3.1713 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4785 3.0542 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 2.3805 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2452 0.9370 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 0.2627 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9864 -1.1807 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1353 -0.9065 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4297 -1.2148 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.8543 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4262 -0.2531 0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9199 0.0378 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6745 -1.2105 2.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1169 -0.3098 -1.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2400 0.7056 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8351 1.3768 2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1078 -1.2282 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1852 -0.6745 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5519 -3.5118 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 -3.6963 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 -3.2167 -0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3098 0.7034 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5370 2.2435 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9375 1.1809 2.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1269 -0.8954 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1885 -0.1237 -3.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2943 -1.8773 -2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3684 0.9554 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0761 -1.9800 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 -0.8613 2.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 2.8541 -2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5961 4.2551 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8048 3.0238 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 4.1405 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6147 2.9379 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 0.3385 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8394 0.8263 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0554 -1.7380 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 -2.9365 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4006 -0.2924 2.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 -1.7197 2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8008 -1.8695 2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0859 1.6921 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8463 0.1038 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8315 0.8414 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7662 1.4931 2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1528 2.1382 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3742 1.5615 3.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 43 1 0 0 0 0 3 8 1 0 0 0 0 3 44 1 0 0 0 0 4 23 1 0 0 0 0 4 28 1 0 0 0 0 5 25 1 0 0 0 0 5 30 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 24 2 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > 131751043 > 0.8 > 1 220 136 269 147 100 196 144 69 233 225 255 229 252 249 230 62 133 263 188 256 210 167 272 168 232 192 199 246 218 149 262 138 158 253 155 216 222 194 139 221 214 123 153 207 15 170 260 82 91 163 85 150 217 127 146 151 129 267 152 20 172 95 121 226 200 190 179 212 176 169 175 273 159 124 110 145 251 211 223 228 27 250 130 164 107 240 103 16 189 72 270 248 245 237 77 126 157 236 234 21 156 162 131 227 143 205 97 55 241 165 215 118 204 140 265 239 108 182 19 40 177 254 154 185 35 173 235 242 89 142 213 243 88 266 134 137 24 178 183 206 98 268 109 258 29 261 101 80 208 33 132 201 264 271 198 64 92 166 57 180 75 231 171 238 23 202 26 43 111 122 52 181 66 195 116 244 161 31 120 84 48 13 104 28 141 187 47 87 63 115 25 37 68 148 53 49 197 5 125 160 112 174 42 90 224 54 18 96 209 78 74 32 58 81 51 117 76 7 11 191 99 4 247 14 105 79 10 106 71 186 184 30 86 41 6 203 56 257 38 102 73 259 83 12 50 128 70 46 17 113 44 94 219 67 36 45 3 135 39 22 65 114 8 34 59 61 193 2 60 93 9 119 > 36 1 -0.56 10 0.28 14 -0.29 15 -0.14 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.14 23 0.08 24 -0.15 25 0.08 26 -0.12 27 0.14 28 0.71 29 0.14 3 -0.68 30 0.28 4 -0.23 42 0.15 43 0.4 44 0.4 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 0.28 8 0.28 9 0.42 > 7 > 10 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 5 1 7 8 9 10 rings 6 4 22 23 25 26 28 rings > 30 > 0 > 4 > 4 > 0 > 0 > 1 > 7 > 07DA5C8300000001 > 109.518 > 50.76 > 10815517 723 17559664230340397703 11014199 57 17698709630477684039 12730499 353 17489870428334198894 128238 76 18408040728057954204 13111901 51 16081366323809302505 13782708 43 17916872309931734198 14251758 9 8070027787618472340 14659021 117 18335408098381971089 14856354 85 18409735101030624047 15021287 119 13830126174886488482 15183329 4 15936408948687211546 16110190 28 18272939345139211581 17349148 13 17894921710722186284 17844677 252 17274826801063738528 17857418 61 18040716956797038468 18608769 82 18272370889143374152 19377110 9 18040152894789582546 20511986 3 17313657157635867289 20775530 9 18043534030964703323 21315759 148 17418100901087633030 21458453 9 18200875183859151552 22061861 79 13767929005289378656 2303208 19 17704078361134998532 23559900 14 18410565193934496049 2747138 104 18340492256516514275 329604 57 18186805794040618173 3459 83 12180385912730746064 4015057 19 15647348441230454572 4280585 95 18187635925710349185 437795 51 17417807405257415584 444769 64 10663829567910871588 4938544 92 17489317335088395553 504579 68 17676493805012347630 53794403 172 18198058278530860624 550186 72 18408601448687050644 57816373 69 16958979828207001570 8988823 20 15285362808624492380 > 582.17 19.61 2.9 2.07 13.47 1.23 0.02 -3.49 0.64 -4.69 -0.21 2.01 -0.28 0.52 > 1211.62 > 333.4 > 2 5 10 $$$$