56655502 -OEChem-03292406133D 52 55 0 1 0 0 0 0 0999 V2000 -0.5476 -2.6290 -0.8826 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9046 3.0385 -0.3667 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 2.2791 1.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5211 -1.1941 -1.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3389 0.5670 -0.3194 N 0 0 1 0 0 0 0 0 0 0 0 0 -5.2708 -2.8503 -0.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9797 -0.7879 -0.7838 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2424 -1.6337 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2744 -0.6574 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7874 0.6899 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 1.6234 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7586 -1.3401 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 1.7972 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6459 -1.7382 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7461 -1.4510 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 1.6498 -1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0257 2.1063 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 -2.2470 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6211 -1.9596 1.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5086 -2.3576 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 1.8116 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7329 2.2683 1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3647 2.1209 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5798 1.3446 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7224 1.7476 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3972 -0.0004 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6822 0.8055 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 -0.9425 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 -0.5395 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5007 -1.5217 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 -0.7851 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6005 -2.0403 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1034 -2.4788 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2865 -0.8894 -0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2718 -0.6866 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2019 1.5099 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0673 0.8335 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 1.4653 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1231 2.5865 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6402 -1.6588 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6026 -1.1455 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 1.4119 -2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 2.2292 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6110 -2.0452 3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3666 -2.7553 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 1.7080 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 2.5092 2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5234 -0.3194 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5638 1.1444 -0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 -1.9669 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4687 -3.2033 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9513 -3.5563 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 25 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 30 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 30 1 0 0 0 0 6 51 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 15 19 2 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 17 22 2 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 M END > 56655502 > 1 > 1 234 144 235 65 160 182 167 148 57 154 40 205 207 208 115 163 159 169 206 142 209 220 5 89 186 212 227 131 109 99 20 155 71 26 158 204 85 226 124 38 146 75 13 63 153 29 181 82 133 139 15 50 101 104 117 32 37 19 84 203 214 216 135 215 141 108 122 59 12 74 24 179 18 87 217 170 113 25 43 31 180 225 157 2 33 136 47 70 164 230 23 143 176 21 102 185 198 34 118 174 192 69 30 110 97 91 162 106 76 3 96 46 39 221 95 151 189 51 4 103 121 165 83 129 119 178 201 199 14 60 191 187 94 27 8 67 138 16 195 80 213 79 58 161 62 28 150 222 173 200 88 45 35 93 228 202 107 224 219 6 56 111 149 53 11 68 116 132 223 172 188 78 231 7 81 175 168 183 140 36 105 77 126 48 232 98 194 156 92 130 22 166 54 137 127 44 17 114 42 134 10 152 61 66 236 49 72 86 229 197 55 125 190 233 9 196 64 52 218 171 120 210 177 41 211 112 193 123 90 73 100 145 147 184 128 > 41 1 -0.19 10 0.27 11 0.41 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.19 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 0.09 3 -0.17 30 0.54 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.37 52 0.37 6 -0.8 7 0.41 > 7 > 8 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 5 5 7 8 9 10 rings 6 12 14 15 18 19 20 rings 6 13 16 17 21 22 23 rings 6 24 25 26 27 28 29 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03607E8E00000001 > 87.4371 > 40.597 > 10675989 125 16180711976200687807 108634 29 18337688476639577006 11007060 377 18263660592361932544 11513181 2 18127697032426923759 11578080 2 17097194057808935391 11796584 16 18269557152255735949 12467345 10 18413389855905282199 12788726 201 17769650906533145993 13402501 40 18409732867351450839 14117953 113 17543902408879998335 14787075 74 18411424994889128496 14931854 50 18407762538230234319 15001296 14 18267016335586677079 15297060 5 17917153792965557963 16114785 44 15830547162059935680 17492 54 18187378648642246100 17909252 39 18273217529422193043 18336668 15 18335422382688986196 18681886 176 18413666916188264968 20028762 73 18340486656676342686 20511986 3 18115578245477455509 20691752 17 17385725755580565289 208703 8 18058718247583695023 20905425 154 18411986896817593711 21857420 4 15187066683022041903 22393880 68 18409163277584565165 23559900 14 17911517593134494271 3004659 81 18335696157332718561 392239 28 18271531892914767992 404807 78 16879642702942231987 4280585 95 17548143229719307998 437795 51 17774434010417008272 439807 62 18336550512480621887 463206 1 18268430316646987075 484989 97 18117569628444721867 508706 21 18186806889505237523 6669772 16 17770772713362210776 6823239 73 18201707453641193227 9896288 288 17413876427907708832 > 581.14 12.93 3.51 1.3 5.2 0.06 -0.33 -4.23 3.82 1.33 -0.28 -0.32 -0.12 -0.84 > 1272.838 > 316.4 > 2 5 10 $$$$