1181227 -OEChem-10091910273D 41 43 0 0 0 0 0 0 0999 V2000 0.2747 0.6311 -0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 -0.7228 -2.2601 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5787 2.3532 1.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6977 -1.2205 -1.7808 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 2.3125 -1.7022 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2166 0.1084 1.8886 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2360 1.0754 -0.7476 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5615 -0.6727 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6099 0.2474 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6724 -0.1445 -1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7523 1.3771 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 1.9446 -1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2703 -1.8559 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3695 0.0330 1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 1.6702 -1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0474 -2.0944 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0967 -1.1590 2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6113 0.3507 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 -0.5712 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 -0.1833 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1973 1.0163 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6257 -0.8417 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5311 0.7458 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6360 -0.4650 0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4229 -1.4794 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0466 -2.4550 -1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 2.9818 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4938 1.7941 -2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2322 -2.5753 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4071 0.7515 2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6228 -3.0135 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7093 -1.3704 2.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 1.7386 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1513 -1.5698 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9915 1.2716 2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4876 -1.1532 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 -2.4680 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4411 -1.5485 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2373 -2.3010 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7641 -3.1841 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6183 -2.8455 -2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 19 1 0 0 0 0 4 26 1 0 0 0 0 5 15 2 0 0 0 0 6 24 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 1181227 > 0.8 > 2 115 272 189 235 117 76 67 212 173 105 253 170 157 262 265 147 183 135 108 259 124 179 180 192 53 237 86 92 256 138 113 3 243 228 118 99 230 154 196 145 39 101 206 194 255 271 249 128 172 242 87 163 236 57 248 260 211 6 267 90 47 209 146 125 16 246 197 140 270 208 158 93 133 77 186 245 15 102 215 214 199 167 96 24 148 94 252 85 120 219 153 193 152 226 111 185 88 155 161 104 191 136 220 150 129 151 221 176 198 119 91 141 110 263 268 205 182 254 139 224 114 18 258 231 144 184 13 130 97 174 238 175 232 37 274 159 59 257 50 134 123 223 233 46 143 66 75 216 27 200 149 207 187 202 26 23 227 73 165 213 56 241 217 126 251 225 45 107 72 103 63 164 82 122 190 266 17 203 240 116 80 171 64 106 58 162 168 250 156 264 142 40 33 234 218 69 34 38 54 273 261 44 4 68 89 201 188 79 31 52 166 83 132 244 36 9 60 177 121 178 169 131 51 12 160 109 49 29 195 98 78 42 70 1 100 74 112 127 20 7 32 62 229 21 41 181 19 84 5 81 48 65 35 11 210 137 61 71 222 30 55 269 28 95 25 239 14 43 247 22 204 8 10 > 33 1 -0.23 10 0.54 11 0.54 12 0.36 13 -0.15 14 -0.15 15 0.66 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 0.42 25 0.06 26 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.36 5 -0.57 6 -0.57 7 -0.42 8 0.09 9 0.09 > 6.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 9 10 11 rings 6 18 19 20 21 22 23 rings 6 8 9 13 14 16 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0012062B00000002 > 82.397 > 40.692 > 11370993 144 17274830103481950502 12166972 35 16153433882171505859 12363563 72 17676493873504834305 12422481 6 18272369737717826726 12633257 1 17274820298192861521 12892183 10 17631748079633951179 13583140 156 18190159248929203308 13782708 43 18042960979464512506 14178342 30 18338808797061817533 14341114 328 16916788547327718273 14849402 71 17201908444557284200 14856354 85 17560796680256365380 14950920 106 17703507787303650659 15183329 4 11097845290321915552 15188451 53 18342175631053436131 17780758 139 18411136913904622369 1813 80 18114759212794787477 18927931 339 17895755093512725438 19862831 5 11242246385775274685 200 152 15502375595561654132 20775438 99 14567059786160016211 21756936 100 15195277651379834742 22393880 68 11530771439269564456 23559900 14 13551480309996916319 3737641 26 18269276755816937322 392239 28 17775568679929131187 4098825 35 13334456454892213171 463206 1 16805890701134104771 4938544 92 18336829671789991465 5104073 3 18058450907180486946 6371380 46 17189831047116124044 6669772 16 17099487892578894924 7495541 125 18334292076873970640 7808743 9 12967129406560396043 7970288 3 17967535704883602755 > 494.87 13.26 2.24 2.02 10.13 0.31 -0.07 -7.53 7.78 -1.41 -0.63 -0.61 -0.09 0.77 > 1086.318 > 268.6 > 2 5 10 $$$$