53525656 -OEChem-04242400043D 46 48 0 1 0 0 0 0 0999 V2000 -1.5062 -0.8618 1.4416 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 0.5381 -1.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3738 1.6283 1.0606 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4743 -1.4425 -0.2593 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0900 -1.3182 -0.2026 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -2.0391 -0.5217 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6693 -3.5034 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3956 -3.4638 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3277 -2.3541 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 -1.3358 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 -0.2171 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 0.2195 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2317 -0.7206 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5427 0.9754 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 -0.1232 -1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 1.3886 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 1.0461 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5439 0.2902 -1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4183 0.7155 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1682 2.1964 2.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2713 1.4761 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6328 1.3375 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7261 2.7214 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5621 2.8463 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 -1.9137 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 -4.0771 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5965 -3.9725 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0626 -3.1980 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 -4.4197 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -2.7394 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -1.8357 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2393 -1.7377 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1113 -0.8055 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1154 -1.2976 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7578 1.2384 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9966 -0.7124 -2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3111 0.0142 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8894 1.6729 2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5716 3.1750 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2742 2.3771 2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3430 2.5683 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6611 1.0648 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9284 1.1269 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7121 0.8560 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8921 3.5270 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5532 3.6874 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 19 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 53525656 > 1 > 1 140 110 7 167 143 49 174 141 90 170 86 113 120 61 9 13 182 69 188 142 39 191 105 159 30 130 37 183 195 126 83 173 169 81 103 85 63 164 133 58 177 27 109 57 45 136 34 181 65 150 114 184 36 75 156 17 111 79 91 176 47 101 18 118 179 187 87 116 54 71 180 154 146 20 171 11 178 134 107 25 119 185 99 55 29 96 100 168 52 70 6 196 40 84 155 74 32 132 16 138 135 44 145 160 28 128 117 2 4 158 12 67 121 175 10 38 197 53 153 95 127 131 123 68 102 139 23 88 42 14 137 172 62 147 15 31 192 157 94 194 21 77 72 125 19 3 189 82 8 151 199 80 26 108 46 124 190 104 97 66 98 93 129 148 43 89 24 166 198 76 92 186 162 51 193 41 50 165 35 152 115 59 122 56 22 33 149 112 5 73 64 78 48 60 163 144 161 106 > 29 1 -0.57 10 0.57 11 0.54 12 0.09 13 0.48 14 -0.15 15 -0.15 16 -0.14 17 -0.14 18 -0.15 19 -0.04 2 -0.57 20 0.14 21 0.14 22 -0.15 23 -0.15 24 -0.01 3 -0.28 32 0.37 35 0.15 36 0.15 37 0.15 4 -0.66 44 0.15 45 0.15 46 0.15 5 -0.73 6 0.36 9 0.3 > 7 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 5 3 19 22 23 24 rings 5 4 6 7 8 9 rings 6 12 14 15 16 17 18 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 0330BC9800000001 > 53.2318 > 35.522 > 10382601 240 17677332697481289763 11135609 201 18272662225301401579 11725454 13 18060137677880791030 12107183 9 18261943090869432402 12403259 415 18343031007521951097 12422481 6 17532076216451483084 12596602 18 16661213683833068441 12623949 98 12685093648965898384 12633257 1 16225768544618062787 12769317 202 18272647913716288960 12788726 201 17392778254868276170 13103583 49 15502381114647552333 13544653 18 12035446159737605919 13878862 14 17755563968364373413 14178342 30 17968387826743177747 14251764 38 18271246131033804889 14347329 18 18261971707772490092 14466204 15 18334857225201865820 14739800 52 18341316817359981001 14790565 3 18187655751184592156 14848178 96 18339360769057861053 14950920 106 15213309642112856277 15420108 30 18335973199571377143 1601671 61 18040442079111563132 20739085 24 17822858559054664814 21033648 144 17559394858612674496 21033648 29 18340768229682576616 21279426 13 18342466894043998950 212916 134 18336539512346606082 21304253 13 17832415406844674002 22393880 68 18343304726077999183 23379529 103 8862653638207799041 23559900 14 18201168749595730862 2838139 119 17203613696280322952 3459 39 18337657685723418736 350125 39 18189053097609288878 376196 1 18343865519768368982 4280585 95 10591766450154461030 469060 322 18189639270682865337 5104073 3 18115314367393161875 5283173 99 18201155563413239632 5309563 4 9691049303656577949 5385378 56 18264497195823679339 6328613 192 18263649627431816988 7226269 152 18272653471947451440 79837 15 18114752641247587115 84936 182 18269556048654447099 9862522 239 17895459376424429293 9981440 41 18333454240202118763 > 466.34 12.48 3.72 1.38 0.9 2.09 -0.12 -13.18 -0.06 -2.61 -0.93 0.77 -0.45 1.16 > 998.582 > 260.5 > 2 5 10 $$$$