41038340 -OEChem-04262413063D 58 61 0 1 0 0 0 0 0999 V2000 -0.0855 -2.9937 -0.9739 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 -2.8997 1.8274 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4736 -0.7756 -1.4646 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 -0.4282 -1.9500 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0722 -0.7033 1.0887 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4684 2.1615 2.1587 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8986 -0.9550 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 0.4984 -1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8449 -1.5853 -1.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8002 -2.7353 -1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3398 -0.3555 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3887 -1.8554 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3946 0.6371 -2.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8951 -2.3652 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5526 -0.1308 2.3095 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8187 -0.5125 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 1.6127 -2.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3722 -2.0510 0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9094 1.8805 -2.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6929 1.0859 2.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 2.8455 -2.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 2.9801 -2.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 0.1971 3.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2962 -1.6434 1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7084 0.4734 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2259 2.2140 1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 -1.7884 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 0.3285 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 1.1098 2.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5530 -0.8023 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4134 3.3160 1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 3.2401 1.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 -0.5485 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1269 -2.0286 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2948 -3.6437 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2388 -2.9503 -2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0824 0.7054 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 -0.8380 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5956 -3.2036 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4877 -1.5186 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9354 -0.8978 2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 1.5627 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2644 -0.0783 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9755 1.9969 -2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9536 3.6991 -2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 3.9381 -2.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4211 0.8972 2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3365 0.6430 4.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2654 -0.7088 3.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6130 -2.4191 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3483 1.3581 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2695 2.2514 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0353 -2.6691 1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7684 1.0960 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1236 0.2609 2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6175 -0.9151 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8066 4.2051 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 4.0717 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 18 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 9 2 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 5 43 1 0 0 0 0 6 29 1 0 0 0 0 6 32 2 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 13 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 19 2 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 15 41 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 26 1 0 0 0 0 20 29 2 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 28 2 0 0 0 0 25 51 1 0 0 0 0 26 31 2 0 0 0 0 26 52 1 0 0 0 0 27 30 2 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 41038340 > 1.2 > 2 67 189 18 88 91 56 212 178 25 143 147 8 75 283 301 280 253 252 161 82 159 60 89 193 241 142 263 77 232 186 23 5 79 285 70 129 36 62 58 156 123 16 146 255 243 204 50 210 196 90 34 223 211 244 54 14 41 107 239 233 295 52 102 94 99 197 268 21 288 100 81 274 286 206 76 172 238 160 126 180 61 149 242 109 240 293 95 64 219 264 38 28 209 112 139 262 171 277 140 84 22 7 158 300 131 105 245 39 284 247 127 231 184 87 113 3 120 168 49 104 222 145 135 164 124 218 17 11 203 225 148 217 24 122 228 157 259 144 1 119 27 53 74 30 220 249 130 267 256 141 261 270 73 117 162 45 221 37 13 72 59 216 271 137 299 66 235 114 248 190 195 10 85 251 44 213 150 258 116 201 125 97 170 31 290 86 108 176 121 155 118 273 254 33 296 98 138 12 43 4 292 275 181 227 48 266 215 173 103 101 205 63 169 224 179 133 246 20 68 165 236 174 289 96 257 55 185 154 26 69 291 202 40 92 198 151 187 106 175 167 15 134 278 237 115 229 32 46 297 234 294 230 9 19 207 51 80 128 265 6 199 279 163 298 78 35 132 276 192 83 71 200 226 93 153 260 194 188 111 208 272 42 183 29 47 287 281 191 182 152 250 65 136 166 269 57 282 177 110 214 > 45 1 -0.57 10 0.06 11 0.14 12 0.63 13 0.18 14 0.06 15 0.44 16 -0.14 17 -0.15 18 0.57 19 -0.15 2 -0.57 20 -0.14 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.48 30 -0.15 31 -0.15 32 0.16 4 -0.63 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.62 7 0.3 8 0.12 9 0.39 > 9 > 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 16 24 25 27 28 30 rings 6 3 4 8 9 12 13 rings 6 6 20 26 29 31 32 rings 6 8 13 17 19 21 22 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 0272320400000002 > 80.4156 > 45.703 > 11595378 159 18201728344879487618 12156800 1 17201110163837907436 12166972 35 18123179367214162303 13383661 66 15647635418202001802 14068700 675 17416953097370015151 17492 54 16125816173439286761 19315092 285 17609518350843799987 20101258 96 17822008701333762700 20905425 154 16195116527669562105 27425 322 9530715585101241173 3027735 51 13984664720277416088 35225 105 17986126114388875797 394222 165 16899586348825479469 460360 51 18193274092884399806 469060 322 18333169479311460918 484985 159 18199453407718276230 56638632 33 17901957670433699539 57527573 199 14318267246712762702 > 626.88 9.49 3.91 3.46 20.8 1.07 0.49 -6.39 4.89 -3.25 -0.66 -3.53 1.8 -0.69 > 1351.229 > 340.4 > 2 5 10 $$$$