170354 -OEChem-10101915193D 45 46 0 0 0 0 0 0 0999 V2000 -2.0475 -0.9260 -1.8884 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5103 4.1860 1.5426 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 3.0466 0.7521 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1919 4.0783 -0.6058 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2602 -2.3089 -1.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 -0.4435 -3.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3632 -2.0574 1.2896 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0684 -1.6094 -0.8554 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 -1.3365 0.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4312 0.3493 -0.8529 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9775 -1.5433 2.7344 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7349 1.2324 -0.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 -0.6357 -1.9832 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8519 -0.4484 -1.2739 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1563 -0.0420 -1.0756 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -1.0039 0.7481 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 0.1367 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 -0.1122 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0274 2.1201 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8548 0.8240 1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0659 1.9642 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4082 -1.3059 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1606 3.3318 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5767 -0.8524 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 -0.5006 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2616 -0.1066 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0527 -1.0391 1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2699 -0.5998 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1348 -3.2632 1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3636 0.8464 -2.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6976 -1.9811 3.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6778 0.6798 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 2.6960 2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 -0.1590 -2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -0.0638 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1726 -0.6397 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 -3.0325 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 -3.9406 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9953 -3.7472 2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3681 1.1685 -2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6997 1.7151 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0462 0.0627 -2.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 -1.1520 3.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3286 -2.8042 2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8028 -2.3522 4.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 7 22 1 0 0 0 0 7 29 1 0 0 0 0 8 22 2 0 0 0 0 9 24 2 0 0 0 0 10 26 1 0 0 0 0 10 30 1 0 0 0 0 11 27 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 19 2 0 0 0 0 13 24 1 0 0 0 0 13 34 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 35 1 0 0 0 0 15 25 1 0 0 0 0 15 26 2 0 0 0 0 16 25 2 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 29 38 1 0 0 0 0 29 39 1 0 0 0 0 30 40 1 0 0 0 0 30 41 1 0 0 0 0 30 42 1 0 0 0 0 31 43 1 0 0 0 0 31 44 1 0 0 0 0 31 45 1 0 0 0 0 M END > 170354 > 1 > 1 138 225 144 160 206 163 113 29 43 197 231 190 79 99 121 174 241 223 87 255 268 267 154 200 56 236 136 189 193 230 265 70 170 33 232 159 179 209 78 162 8 91 182 270 51 181 191 44 195 109 101 114 71 147 65 124 161 243 62 127 74 203 39 140 220 116 234 171 38 257 173 222 23 60 260 215 156 102 61 17 128 186 264 58 247 151 125 249 166 148 164 219 146 180 240 103 199 69 89 72 251 106 92 36 242 55 118 63 97 212 253 12 187 172 269 14 208 28 261 48 192 142 7 216 204 258 207 259 24 108 49 213 131 217 250 168 35 229 119 201 184 42 54 111 98 50 202 175 194 218 183 196 238 133 45 134 40 126 178 157 20 150 158 137 53 86 169 81 115 244 100 95 256 245 188 145 214 263 112 19 152 143 246 57 165 84 132 80 130 85 117 21 6 93 68 149 18 37 90 10 110 34 67 41 120 155 224 64 77 32 123 235 66 104 254 94 239 96 139 47 129 31 135 105 107 153 27 221 233 52 30 73 22 9 266 252 185 205 59 262 248 198 83 237 5 25 177 76 227 176 3 82 167 226 271 122 228 16 46 88 210 26 2 4 15 11 141 13 75 211 > 36 1 1.45 10 -0.36 11 -0.36 12 -0.62 13 -0.79 14 -0.55 15 -0.62 16 -0.62 17 0.3 18 0.09 19 0.17 2 -0.34 20 -0.15 21 -0.15 22 0.63 23 1.16 24 0.87 25 0.74 26 0.39 27 0.39 28 -0.15 29 0.28 3 -0.34 30 0.28 31 0.28 32 0.15 33 0.15 34 0.42 35 0.37 36 0.15 4 -0.34 5 -0.65 6 -0.65 7 -0.43 8 -0.57 9 -0.57 > 10 > 10 1 11 acceptor 1 12 acceptor 1 13 donor 1 14 donor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 6 12 17 18 19 20 21 rings 6 15 16 25 26 27 28 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0002997200000001 > 68.5108 > 50.813 > 10165383 225 16916516847817918349 10670039 82 18271813389508681412 10906281 52 18056768620447332853 11370993 144 15267341846819608190 11595378 159 18341039727771810370 12422481 6 17560807670813833665 12553582 1 18272358802340402158 12596602 18 18186804686382245222 12788726 201 18409730659965276626 13726171 33 18200606778774599680 14341114 328 18335148539964209872 14787075 74 18186809109945261770 14856354 85 18270969045698196742 15685185 35 17610924652888026116 15880784 105 17167858639170650602 19315092 285 17678473058811855463 20681651 13 17676763158994990026 21033648 29 17060331894915544074 3187 122 18272366456494440713 392239 28 18263662769245018937 4015057 19 14562822100289071847 4098825 35 18059024904596454134 445580 44 18057294272355428211 469060 322 18269293346942727939 508706 21 17417512645318947744 5252454 2 17345754062556264238 633830 44 14117506650130358142 > 554 13.11 3.65 2.55 15.16 3.63 0.07 -5.47 -0.19 -4.61 2.22 1.23 -1.03 -2.48 > 1162.461 > 315.5 > 2 5 10 $$$$