70254473 -OEChem-05042410313D 43 44 0 1 0 0 0 0 0999 V2000 2.1404 -0.4669 -0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7545 -2.3344 0.2631 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2425 1.7011 -0.1792 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 -2.2359 0.8787 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 -1.0606 -0.1320 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4769 0.0303 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6876 -2.0054 -1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2787 1.2353 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6366 -0.1669 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6013 -0.2267 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 -0.9719 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 2.2430 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5982 0.8409 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6513 1.1663 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 -0.8796 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4001 2.0457 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 -1.1693 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9986 -0.3240 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 1.0689 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1302 -0.4056 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8749 1.8140 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5938 -3.0252 -0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2206 3.1270 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4852 -1.6284 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 -2.4699 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9339 -2.7993 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6196 -1.4739 -2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 1.4095 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8043 -1.1017 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0876 3.1803 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5014 0.6872 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 1.7807 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3345 -1.8262 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9145 -0.9031 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1492 2.8300 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8425 2.8978 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 0.5212 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5626 -4.0981 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6585 -2.7381 -1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 -2.8232 -1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2542 3.4616 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6502 3.4919 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8680 3.5561 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 17 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 13 2 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 14 21 2 0 0 0 0 14 32 1 0 0 0 0 15 20 2 3 0 0 0 15 33 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 20 37 1 0 0 0 0 21 36 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 70254473 > 0.8 > 2 91 239 191 13 80 160 227 178 23 211 66 162 68 118 52 204 128 195 245 114 181 3 240 28 210 106 42 180 120 67 108 102 197 196 103 26 234 151 85 133 41 7 243 60 111 54 48 122 78 132 90 5 125 97 198 59 16 241 20 15 238 139 100 200 188 55 4 84 214 219 1 190 19 73 167 127 69 98 169 201 185 152 32 94 157 212 22 129 9 89 142 44 207 101 231 124 47 146 134 141 6 131 179 61 144 140 244 149 183 224 40 193 182 31 24 11 99 58 153 143 105 50 79 203 156 81 86 121 39 82 168 21 10 208 136 45 222 230 137 34 18 43 104 17 177 242 186 205 51 93 96 46 112 174 123 225 159 95 228 173 161 49 36 170 130 53 35 87 57 65 172 115 166 119 154 221 14 165 163 107 229 56 110 92 25 202 27 171 215 71 30 75 116 199 209 138 72 150 64 33 217 237 176 232 12 145 109 126 62 189 70 8 147 235 117 29 76 113 236 135 220 192 38 164 206 226 77 148 158 213 74 63 155 88 194 37 83 216 184 223 175 218 187 233 > 32 1 -0.43 10 0.03 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.18 16 -0.15 17 0.71 18 -0.15 19 0.08 2 -0.36 20 -0.14 21 -0.15 22 0.28 23 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 0.42 6 -0.14 8 -0.15 9 -0.15 > 7 > 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 10 11 14 18 19 21 rings 6 6 8 9 12 13 16 rings > 23 > 0 > 1 > 0 > 1 > 0 > 1 > 1 > 042FFF8900000002 > 82.3893 > 25.373 > 10 15 18041005046186883129 10411042 1 17978508973644233803 10595046 47 18337388339676530818 10835480 77 18342737390583309593 12107183 9 18118394043570238138 12616971 3 16226054404693261335 12633257 1 15430047573034089206 12895836 83 18411979123237979073 12895837 130 18335988652910784669 13073987 5 18187083978935905947 13167372 99 18334856113248279056 13631057 29 18200308974073538511 13785724 45 17975124346099188786 1577012 14 18333730256538951160 15961568 22 18335144206785859300 16989713 51 17415834945072959767 17844677 252 18341061722220237706 17980427 23 18040719211554499935 19427546 20 18339639044980333727 20157964 124 18341614776695440742 20281389 69 18114181878974967817 20511986 3 18187635899602565045 20715895 44 18335703828086540448 21150785 3 17132106953494294325 21315763 129 18337953497548772584 22950370 63 10447939369028217890 23559900 14 18129664084910183694 245318 6 17171821463903694668 2838139 119 18411976988006645772 2916195 48 18410572929111716578 300161 21 18413669097546477799 3472631 163 18410294675181142879 34797466 226 17846228786003152180 351380 3 9511463312354729528 4073 2 18113905996061709290 4325135 7 18341894155411983366 44249763 50 17845357990074036232 465052 167 10809340036616713688 5104073 3 17822294556813124995 543368 44 18412262822876276369 59682541 52 17274835610553099780 6327066 14 18337666405155908661 6898599 12 18341612646550015487 8863177 126 8574416626310327556 9981440 41 18186526526709396547 > 449.85 18.79 3.09 0.87 6.39 0.08 -0.09 12.8 -0.25 -3.02 -0.65 0.61 -0.24 0 > 947.846 > 252.7 > 2 5 10 $$$$