645887 -OEChem-04182410393D 51 55 0 1 0 0 0 0 0999 V2000 -0.8047 0.4468 2.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 0.3797 -2.2042 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1396 -2.7124 1.8278 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7009 -1.2646 -1.3045 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7426 0.0758 0.1119 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -1.6134 0.2711 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 2.2751 0.8690 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4312 2.2510 -0.6821 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8182 2.9241 1.2818 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9509 2.8886 -0.9539 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9809 3.9535 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9729 2.0193 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 1.9980 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 0.8348 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 0.7988 -1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9305 -1.3620 0.1231 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2412 -1.7695 0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2603 -1.9666 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4568 -1.1742 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 0.0591 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0804 -1.8714 -0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 -2.0910 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0521 0.6091 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2038 -1.3213 -1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 -1.5305 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6898 -0.0810 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1889 -1.2390 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8235 -0.7405 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8766 -0.7761 -1.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3828 2.8707 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2451 2.8352 -1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 3.3326 2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 3.2650 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9255 4.5110 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1505 4.6664 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 1.4555 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 1.4195 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 -1.7409 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2524 -1.5070 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3318 -2.8648 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4533 -1.0113 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 0.6011 1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7081 -2.8367 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7484 -3.1835 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8262 -1.8432 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4333 1.5727 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7001 -1.8584 -2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5651 0.3469 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6188 -1.3600 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8432 -0.3975 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 -0.5029 -2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 18 2 0 0 0 0 4 25 1 0 0 0 0 4 29 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 18 1 0 0 0 0 6 22 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 24 2 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 645887 > 1 > 1 172 315 249 318 305 5 136 156 251 143 34 214 22 195 186 303 11 274 92 293 255 37 228 154 76 16 287 237 268 75 192 23 163 300 82 159 231 266 128 248 96 59 130 299 319 313 15 40 190 207 277 107 122 151 70 25 275 78 124 137 295 167 64 243 204 73 149 36 292 141 74 35 307 109 162 179 180 33 189 165 10 131 158 49 185 311 246 175 44 55 288 211 147 226 212 177 145 86 99 108 218 39 89 115 41 320 4 242 106 297 63 139 46 146 118 198 24 65 3 17 269 123 102 61 2 104 205 229 18 112 202 271 28 20 166 224 270 125 260 38 29 48 9 238 174 126 213 168 240 87 235 171 250 69 8 67 95 113 54 279 187 272 306 150 72 193 169 199 111 6 85 140 209 152 216 100 66 227 80 267 142 144 276 196 284 133 286 117 19 47 310 262 261 301 138 188 178 254 120 135 27 302 197 294 31 21 230 161 105 206 50 263 81 220 12 308 91 121 282 77 88 244 97 203 191 148 265 26 184 253 223 312 62 183 210 83 110 281 316 181 94 153 42 290 58 30 57 79 93 278 129 13 84 200 119 90 239 43 176 252 289 164 116 53 160 170 245 101 71 304 280 182 317 208 14 273 241 60 247 201 285 256 51 291 52 132 173 258 232 283 309 219 32 264 217 236 222 257 233 7 314 127 215 68 56 259 98 225 103 155 298 194 221 45 157 134 234 296 114 > 39 1 -0.57 10 0.14 12 -0.29 13 -0.29 14 0.57 15 0.57 16 0.36 17 0.14 18 0.57 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 0.48 23 -0.15 24 -0.15 25 -0.04 26 -0.15 27 -0.15 28 -0.15 29 -0.01 3 -0.57 36 0.15 37 0.15 4 -0.28 41 0.37 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 6 -0.73 7 0.06 8 0.06 9 0.14 > 7.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 4 25 27 28 29 rings 5 5 7 8 14 15 rings 6 19 20 21 23 24 26 rings 7 7 8 9 10 11 12 13 rings > 29 > 0 > 5 > 0 > 0 > 0 > 1 > 2 > 0009DAFF00000001 > 81.6009 > 45.875 > 10674148 151 11314308322800942994 11115154 58 17988636373288491041 11370993 70 17905034112726546881 11621639 179 17971738984141141949 12788726 201 18190740834503135754 1361 2 18201154442511782390 13726171 33 15285905902548642399 13911987 19 18114477698989823846 14068700 675 18131347496956034368 14347329 18 16516787192670118223 14739800 52 12829748727500672215 14787075 74 18334014956360984966 14931854 50 18190764054009013588 15439362 3 18263921219124296397 16090146 7 17632587041999542891 17349148 13 17060071392559226741 17492 54 18186811270477595042 17492 89 18053659458993034159 17909252 39 17194869495122180263 17980427 23 17560815307313419057 1813 80 18202281390042004894 18393751 57 17844219987894015370 19319366 153 17821720603048782170 20642791 239 18113911484723496810 20642791 35 18410852179121372474 20691752 17 17459172131657304067 20832881 197 18408887334335561269 21304303 64 17676500414703031933 23352939 185 18341612585908685818 23419403 2 17916279719707402600 23559900 14 18339356486959486929 24771750 20 17973178492966832765 4280585 95 18411972559869041938 469060 322 18339367353632752826 5081480 168 18337934767180538949 532947 4 18267019651322450632 6443956 14 18411697733559688592 7164475 11 18049155575797562594 > 563.37 10.35 3.74 1.67 1.11 2.91 0.01 -7.11 4.88 -1.97 -0.71 -0.04 -0.12 -0.11 > 1256.829 > 304.3 > 2 5 10 $$$$