23725625 -OEChem-05042402113D 55 59 0 0 0 0 0 0 0999 V2000 1.8506 -3.9592 -1.6638 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 2.4450 1.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2983 -3.4457 1.5996 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 3.4580 -1.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8864 1.1460 0.7939 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8416 -1.4637 0.4868 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 0.2059 -0.8542 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2976 1.4708 -1.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3866 3.2560 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 3.0127 -1.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4809 4.0913 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7347 2.2485 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6326 0.9496 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1763 0.1224 1.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5728 -0.4536 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1068 -1.2770 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 -2.5706 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7733 -2.7146 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3881 -2.1496 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 -2.2846 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 -3.4138 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8401 -1.6795 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 -2.9843 -1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4696 -3.5490 -1.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0361 -0.2799 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2224 0.4776 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3637 1.7771 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1819 -0.0537 1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 2.3156 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4612 2.5558 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2787 0.7227 1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4182 2.0240 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 3.7607 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4329 2.1270 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 3.3153 -2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 5.1196 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 3.9343 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 1.6920 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 1.0911 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 0.2336 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 0.2867 2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6041 -0.6065 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3445 -0.5724 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9116 -1.4193 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2310 -2.0306 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3526 -1.6021 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7964 -1.6806 1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 -2.2888 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5678 -3.0948 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 -4.0929 -2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1051 -1.0622 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5871 3.5715 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5599 1.7845 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0260 0.3114 2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2732 2.6238 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 12 2 0 0 0 0 3 17 2 0 0 0 0 4 29 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 25 2 0 0 0 0 8 29 1 0 0 0 0 8 53 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 51 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 23725625 > 1 > 2 197 137 287 210 114 267 161 255 163 82 265 223 162 237 257 174 22 275 123 149 11 110 46 231 181 259 260 166 171 212 178 248 272 66 68 50 198 252 185 250 189 133 262 98 273 243 154 130 246 113 89 284 233 208 150 91 118 7 80 202 241 214 145 276 266 73 142 251 286 97 126 228 229 204 186 102 258 51 45 44 129 280 53 254 168 203 135 105 211 132 217 152 134 146 42 39 117 56 238 38 111 244 139 112 71 193 67 191 27 281 52 216 86 100 99 222 128 183 230 74 87 138 61 108 140 116 195 31 256 277 65 209 169 261 279 93 10 43 40 182 159 19 143 263 221 70 247 48 172 271 170 164 235 180 95 156 83 41 141 236 153 213 242 57 151 49 206 285 269 283 201 120 274 199 240 79 245 218 9 47 8 200 78 190 55 17 278 215 125 69 227 76 192 21 167 175 92 165 16 59 234 58 124 96 176 253 144 103 88 20 232 75 187 115 94 268 12 109 157 160 72 23 219 177 106 264 3 148 6 155 90 249 184 226 85 119 36 28 1 224 179 35 220 270 194 26 205 37 60 107 24 196 147 131 104 64 188 34 81 33 158 4 101 84 122 121 18 54 62 32 207 15 5 127 225 14 25 239 77 136 173 29 63 13 282 30 > 45 1 -0.19 10 -0.2 11 -0.2 12 0.63 13 0.3 14 0.3 15 0.3 16 0.3 17 0.54 18 0.09 19 -0.15 2 -0.57 20 -0.14 21 0.19 22 0.2 23 -0.15 24 -0.15 25 0.3 26 0.09 27 0.09 28 -0.15 29 0.54 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.1 34 0.1 35 0.1 36 0.1 37 0.1 4 -0.57 46 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.37 54 0.15 55 0.15 6 -0.66 7 -0.51 8 -0.37 9 -0.1 > 7.8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 acceptor 1 8 donor 6 18 19 20 21 23 24 rings 6 26 27 28 30 31 32 rings 6 5 6 13 14 15 16 rings 6 7 8 25 26 27 29 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 016A063900000002 > 93.4487 > 45.698 > 10049733 130 10710986728790257867 100830 2 18190465046391055884 10670039 82 18049159166780105644 10871710 139 18122620823469678223 10917259 128 17761205923747843352 10937287 8 18342457075311260862 11720765 8 17702399364488822590 12422481 6 18261108530956699139 12655387 17 15068899695496804685 12788726 201 17905600361267521062 12925494 130 17831011326628486161 13398642 44 18260274078661540860 13583140 156 17607512537119384731 13944108 23 18124888858423382832 14114211 80 18201453509610701033 14251764 75 18340492247921597073 14294032 229 17985555678571844643 14849402 71 18261393291810751546 14950920 106 17313087675327190458 15163728 17 18201443626901924830 151778 21 18412822465077047905 15297060 5 18201723994198994952 15320291 9 17977656511727965344 15392192 104 18339377331327409617 15448158 71 18410001131325608040 15968369 153 17405428183563896554 18393751 57 18333736823586437731 20764821 26 18197754782354379848 21120745 212 17837487823550998815 21302155 148 18337112379295318968 21365058 113 17553785961789089895 21458453 9 17895777169723937097 21987483 16 18114186333463093195 245318 6 18335712645095366429 3178227 256 18336264532056656082 3388396 114 16540732747331066404 3411729 13 18409737231607877641 345986 75 13190633689506801335 4066623 53 17483416136108011534 4756261 7 17828217806889031163 50677037 204 17397823961495384028 5081480 168 17342670958779716646 5219985 13 18340772649382966502 5252454 2 18342169016043911328 53794403 172 18340211790988954431 57724786 102 18408319999785202170 5776283 40 18194992736932179806 6034566 193 18342464785104065827 6058803 2 18195785553283243666 6201320 77 12821886270522156189 6608658 132 17907852152154006326 7288768 16 17677894719858873730 7808743 9 18267583688013309114 9849439 229 18409734001222803991 9982175 49 17172371236734122972 9982175 69 17320952284269699076 > 613.74 14.66 5.95 1.7 3.96 1.13 -0.12 -19.52 5.03 -4.53 -2.58 -0.57 0.29 -1.51 > 1343.386 > 332.2 > 2 5 10 $$$$