70269237 -OEChem-03292406423D 52 55 0 0 0 0 0 0 0999 V2000 4.4134 0.1194 -0.2451 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1423 1.5538 0.0926 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9454 3.2533 0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 -2.3448 -0.1109 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0078 -0.4934 -0.0656 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8744 -2.7418 -0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1933 -3.1343 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3782 -0.8502 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2589 -0.0025 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6818 -0.3258 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1136 -2.2168 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 1.3719 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8777 1.0517 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7773 1.9012 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8835 -1.8361 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6943 -1.7211 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1943 -0.4850 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 -2.3513 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 -0.4730 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5009 -0.5796 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 -1.7333 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0891 0.1450 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7421 0.2567 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0629 1.1636 1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5749 0.1270 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2166 1.9410 1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7287 0.9044 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7069 1.7895 1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0633 3.8993 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0495 1.8114 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5599 -0.9656 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6340 2.0523 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5353 -3.3510 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -3.3240 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 0.0334 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6775 -1.5375 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3047 -0.7651 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 -2.2822 0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1985 1.1130 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0074 -2.9035 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9377 -4.1144 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4211 1.2760 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3347 -0.5744 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4662 2.6478 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3769 0.8039 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7786 0.8539 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1082 2.5184 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7134 2.1944 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1978 4.9705 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9333 3.5213 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1544 3.7518 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9476 2.4169 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 13 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 33 1 0 0 0 0 5 9 1 0 0 0 0 5 15 2 0 0 0 0 6 11 2 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 30 2 0 0 0 0 26 44 1 0 0 0 0 27 30 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 70269237 > 0.8 > 1 205 111 223 49 214 65 102 138 175 103 67 122 129 7 86 114 156 107 192 98 189 226 119 136 85 131 216 21 149 68 22 99 59 123 218 19 137 221 168 29 15 194 239 150 53 220 233 225 46 109 197 106 155 62 185 132 188 234 54 60 56 219 177 199 105 153 25 190 181 95 171 211 115 48 126 161 72 134 184 157 38 236 159 217 140 71 176 94 96 80 27 135 88 183 118 120 169 196 91 26 232 116 146 182 10 69 242 81 121 3 124 16 167 87 61 117 235 222 104 186 241 165 143 231 127 164 84 90 125 160 64 63 28 173 166 191 148 141 13 240 163 70 78 210 6 227 213 37 47 145 45 35 158 209 206 200 42 212 74 4 198 130 207 50 224 79 229 237 162 32 193 12 208 230 133 33 170 8 113 75 187 39 147 5 139 30 128 112 203 40 52 195 82 77 55 110 51 57 178 17 76 154 179 174 100 24 9 204 20 180 238 2 228 73 14 43 108 244 34 142 92 11 172 97 66 202 152 18 201 215 93 36 58 41 101 31 151 243 144 44 83 23 245 89 > 43 1 -0.36 10 -0.15 11 0.41 12 -0.15 13 0.08 14 0.08 15 0.72 16 0.1 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.42 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.36 30 -0.15 31 0.15 32 0.15 33 0.4 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.6 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 52 0.15 6 -0.62 7 -0.9 9 0.31 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 7 donor 4 4 5 6 15 cation 6 16 17 18 19 21 22 rings 6 23 24 25 26 27 30 rings 6 5 6 8 9 11 15 rings 6 8 9 10 12 13 14 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 0430393500000001 > 134.9565 > 50.783 > 10 15 18260269633243217393 10369192 42 18131633362027631781 10411042 1 17834677472263614871 10930396 42 17603310354602871273 11315181 36 18114178683377108831 11409948 8 18336559266198712193 11578821 258 18059012904000004064 11991303 11 16271920571691642172 12107183 9 17901375702275557251 125118 31 18337391651998246732 12539765 74 18342748442557744278 12741549 16 14417855839559998335 12838862 33 18334564729787447445 13383665 225 18115042861752937876 13726171 33 18194405494665617105 13911987 19 16702303446954292391 14251764 18 17895190052327306506 14394314 77 18409167705553773377 14512766 119 18338238167517175276 14598715 104 18130493220030588072 14849402 71 17896043303431355580 14919807 6 18341625768286801076 14933364 13 18343021125567191350 15183329 4 13830134997165896260 15198563 99 16271664312658402208 15328684 2 18041260128868830232 15461852 350 17632572790453387031 15510800 12 10809343300164449200 15604295 49 18199181975177392432 1577012 14 18409162212744178530 16126227 98 18412266112625728105 16989713 51 17488171793816509103 16994733 274 18260543433989310592 18603816 31 13479144527418607073 19302320 297 18187653517828185844 20105231 36 11887661910952513005 21307412 95 9943226110388465097 21424621 283 18334575746520986482 21756936 100 18342451577616063327 23522609 53 17458923625629981404 23576562 1 16701158932532549345 24771293 8 18261392295715448900 306946 40 17131539632145173568 3178227 256 14707208829846821934 3663271 9 18186513315938366562 4073 2 18260271849790201562 44249763 50 17631152230437056650 44280117 145 17845370119473598631 44802255 64 17703791452524220278 4516262 110 18114736050026065167 4938544 92 18410853278385191135 5080951 261 16009033938439380387 5104073 3 18114179700909994107 5470011 282 12823002154354221512 5718773 13 8718820994644603154 5758199 1 18186519912976399834 5937810 71 17775294837025267216 59567204 34 18412545418438479073 636775 72 18412824698365551056 9689198 14 18202565090566025236 9831232 110 18129669591871057142 > 579.85 27.96 3.52 0.95 41.81 0.84 0.07 22.01 3.37 -6.47 -0.23 0.62 0.49 0.69 > 1269.823 > 311.8 > 2 5 10 $$$$