13870578 -OEChem-09042105283D 53 55 0 1 0 0 0 0 0999 V2000 0.3083 -0.1689 -0.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6864 2.7942 -0.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4846 -1.6338 -0.3551 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1115 1.2431 -0.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8533 1.0734 -0.8063 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3348 -0.7272 -2.0576 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3321 -0.8693 1.8819 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1904 -0.8116 1.8144 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6950 -0.9359 0.3947 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4021 0.0977 0.5994 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8737 -2.0420 2.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8483 -0.2858 3.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0686 -0.4004 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7175 -0.1196 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1594 -1.2689 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 0.9649 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 0.6683 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8318 -1.1089 -1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5228 1.4597 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4295 -0.7743 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0402 0.4678 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 -1.3094 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6113 0.5901 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1520 -0.5212 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9847 3.6063 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7677 -2.2195 -1.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9134 2.2313 0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 0.0638 2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5813 -1.8177 1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 -1.9610 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3037 1.1550 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -2.0473 2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -2.9992 2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 -1.9834 3.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4963 0.7219 3.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6272 -0.9352 3.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 -0.2458 2.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 -2.3332 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4171 1.6579 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6775 1.4211 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 -1.7429 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 -2.0831 -2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4892 0.3384 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9871 -0.0952 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1694 3.5606 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9234 3.2896 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0937 4.6404 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9680 -1.4472 -2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6580 -2.8460 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9327 -2.8486 -1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.7531 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 1.7780 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1802 2.9838 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 23 1 0 0 0 0 5 43 1 0 0 0 0 6 24 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 13870578 > 0.8 > 4 59 135 216 203 51 215 94 25 74 16 204 35 90 120 144 227 80 188 182 73 52 62 211 107 225 14 198 172 224 100 221 180 105 56 237 17 126 236 84 72 58 18 30 214 86 165 173 65 36 88 104 119 205 114 193 117 159 200 87 195 91 69 108 217 174 194 143 233 44 7 21 219 43 171 150 207 118 238 89 12 196 206 190 111 112 8 167 54 110 158 177 92 76 154 81 218 229 191 33 49 115 61 1 95 93 60 13 82 161 213 187 133 220 176 48 231 153 152 208 116 183 156 3 128 185 83 146 147 113 109 19 129 121 102 122 22 234 101 71 103 124 192 134 20 136 148 53 42 132 26 189 41 140 142 226 157 160 99 98 78 212 202 6 175 166 38 32 9 125 23 2 29 15 27 77 39 137 31 34 186 210 223 123 197 66 163 46 222 50 209 85 106 178 96 40 57 75 28 170 141 155 199 201 37 181 230 151 168 11 79 63 70 64 169 149 127 67 235 131 228 184 179 139 47 68 55 232 164 10 5 138 24 145 162 45 130 97 > 30 1 -0.56 10 0.42 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.08 22 -0.15 23 0.08 24 0.08 25 0.28 26 0.28 27 0.28 3 -0.36 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.45 44 0.45 5 -0.53 6 -0.53 9 0.42 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 1 7 8 9 10 rings 6 13 15 16 19 20 23 rings 6 14 17 18 21 22 24 rings > 27 > 0 > 4 > 0 > 0 > 0 > 1 > 6 > 00D3A5F200000004 > 103.7549 > 45.673 > 10595046 47 18410853256963108358 10670039 82 17822294548460501900 11265709 11 14405189469159160874 12166972 35 17418103139314239792 12236239 1 17749100076542366579 12422481 6 14129327512515066602 12788726 201 18261663849270505747 13540713 5 17970609815489204339 13631057 29 16516539953099705203 13673619 4 17632581591289983167 13782708 43 17417805201612398303 13911987 19 16558756749423630756 14251764 38 18261961872477119860 14739800 52 18188190070944034216 14910302 57 17631999958128656111 15082195 135 18337408123023877820 15183329 4 18342179912623769894 17844677 252 18343590633287074300 1813 80 14045743716402143698 200 152 16343710906751911434 21033648 29 17632280255930743921 21033650 10 18337118873428010016 21756936 100 17822872887060140049 22061861 79 17489592242685102844 22393880 68 18272655602035075982 23522609 53 15768113391024186659 23559900 14 18059567018935677393 23569914 2 17622392322151542336 23569917 315 16732700562632880354 25147074 1 17750219349235622123 314194 84 15698283300286078918 328310 1195 18273212032666251488 34797466 226 18272654597017645780 351380 3 14333411146716040174 38570 142 17826250505165804625 4098825 35 17988933248968041488 46194498 28 18130220583648360952 474 4 16081088177659125242 497634 4 17346328119569276849 5283173 99 18412830157711751472 57527295 17 18336836290687606802 59755656 520 17168150035163372530 6058803 2 17753588184755600347 7495541 125 17060334166879357663 7808743 9 18267019458413581817 7970288 3 14620793777875335356 8863177 126 16270791420252592943 > 520.43 15.4 2.53 2.12 5.09 2.14 1.54 2.96 -8.71 -3.4 0.01 1.68 -1.26 0.86 > 1111.912 > 292.6 > 2 5 10 $$$$