3110915 -OEChem-04242401203D 37 38 0 1 0 0 0 0 0999 V2000 -4.2864 -1.7468 -0.0856 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1993 1.4622 0.8100 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 3.5078 0.6808 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6159 -2.2940 -0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1311 -2.5849 0.1595 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 -0.1900 -0.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 0.7884 0.6420 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7484 0.7754 0.5246 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3524 -0.4730 1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1911 0.7464 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9247 -0.6651 -1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 1.9097 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 1.4195 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 1.0824 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 -0.4048 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6903 0.2422 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9334 -1.2682 0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0123 0.0227 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2552 -1.4876 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2946 -0.8421 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1516 1.6607 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4088 -0.3123 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8172 -0.8103 2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 1.4910 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2672 0.9537 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5585 -0.9235 -2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 -0.7974 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 -0.1092 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 0.6557 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3622 2.3860 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 1.8808 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2465 1.0503 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5162 0.9011 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 -1.7726 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8225 0.5201 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4751 -2.1613 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3240 -1.0142 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 12 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 3110915 > 1 > 1 186 31 297 348 159 331 222 58 117 18 284 33 36 308 179 197 199 121 80 256 253 145 340 157 144 108 43 252 140 299 172 259 272 38 52 126 191 37 29 311 51 193 240 332 339 115 324 63 254 67 334 35 341 111 21 60 210 50 7 182 110 102 24 49 85 306 177 4 246 12 262 17 185 6 316 236 66 78 292 181 239 300 15 333 14 258 118 79 139 304 321 77 330 257 195 280 234 53 211 225 283 264 158 147 232 290 233 242 93 286 149 170 216 322 162 119 205 127 327 315 125 19 208 309 22 94 249 48 337 192 146 86 250 271 342 248 180 245 75 169 105 71 151 176 328 97 201 184 95 62 104 90 291 313 265 255 26 156 65 261 282 183 267 338 178 32 173 166 161 312 59 130 229 213 325 200 335 347 323 83 45 120 174 263 73 288 64 209 40 91 276 152 112 106 314 226 3 109 231 294 155 87 81 131 141 103 128 344 346 295 260 46 345 101 281 273 163 55 317 137 13 270 230 34 132 135 285 99 318 41 307 287 336 298 9 113 160 251 190 82 44 88 241 343 275 198 129 218 92 138 74 277 223 134 2 326 42 72 143 114 76 153 220 25 196 303 247 228 39 279 116 188 202 54 243 89 30 11 224 214 235 204 278 175 268 244 189 107 122 164 171 150 293 20 219 206 154 215 61 187 123 289 305 84 167 212 10 203 301 221 57 8 329 142 124 319 165 266 269 274 296 68 148 96 5 227 28 98 207 310 27 168 56 320 238 133 69 70 237 217 100 23 136 302 16 47 194 > 25 1 1.09 11 0.11 12 0.58 13 0.23 14 0.28 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.37 20 -0.15 28 0.37 3 -0.38 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.65 5 -0.65 6 -0.36 7 -0.73 8 0.3 9 0.11 > 7.8 > 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 8 9 10 11 rings 6 15 16 17 18 19 20 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 002F780300000001 > 44.7657 > 30.465 > 10447042 23 17313104125658549338 10803635 8 18187078438965462509 11056379 131 18198917919822811628 11370993 144 15195020292481038901 12523318 42 18271520901550203384 12596602 18 18409165520000293408 12633257 1 16056596616269212223 13583140 156 17559098896795852272 13911882 115 17632307739758741846 14251740 79 18040152942066216011 14251751 18 18412542115550398688 14251757 5 18261674860707075987 14848178 5 18335976506611266274 15183329 4 13551464848563160128 17349148 13 18260839189225695696 17857418 61 18335420158170259024 18927931 339 18273219677137741549 200 152 17894634721244974220 20028762 73 18115863015501951482 20511986 3 18041831818933297160 20621476 66 9655571929410015370 20621476 91 18272641364276063808 20645477 70 16298398954787743732 21054139 6 18333170553549280674 21403212 168 18058746723938826273 21424621 283 17127342580765437041 21728266 224 18410292488737080680 2303208 19 16917076517012561460 23402539 116 18408324367223662156 23557571 272 17559968627415082736 23559900 14 18339915004306829049 3004659 81 18260263088003240805 314194 84 18114188523252179008 32948 21 11169919381656346052 329604 57 18337394945135375830 339767 52 18411412895364830174 351380 3 18411140250846245582 4015057 19 16805900562390149932 439807 62 18114748256507834211 5104073 3 18060422447176838361 5283173 99 15936683766807453564 531348 171 17604983711260369348 559249 180 18407758119473601935 5924683 9 18337671901981032096 59682541 52 15720213064002384715 6431902 208 18334016102953898202 7495541 125 17989201547776495928 > 400.55 15.58 2.82 1.28 13.73 0.98 -0.12 -9.53 0.31 -4.02 0.64 0.01 0.09 -1.51 > 784.806 > 241.3 > 2 5 10 $$$$