386331 -OEChem-09042102003D 51 53 0 0 0 0 0 0 0999 V2000 0.0220 -0.8467 0.2291 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0553 1.8260 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 2.6887 0.5517 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5187 -0.4620 -0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 -2.9233 -0.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 2.8679 0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0433 -0.4481 -1.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2471 -0.9123 0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0109 0.5408 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -0.7007 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7604 0.2911 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4024 0.6293 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 1.5494 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 1.7516 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 -0.0238 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1597 -0.5358 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -1.8646 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5302 -1.7806 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9534 -0.0889 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8011 -0.2565 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3147 -0.3865 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9189 -0.6193 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1621 -0.5541 1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2772 2.4749 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 3.2052 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 -0.5075 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 -3.3855 -1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6565 0.7607 -2.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6117 -2.2896 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 -2.8350 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4889 0.0841 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2242 -0.2095 2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6265 -0.7337 2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0812 1.9704 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3703 2.4912 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5842 3.5054 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9733 4.1354 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 3.4440 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0849 2.5239 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3156 -0.4347 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0719 -1.4534 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9773 0.3335 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5834 -3.6196 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1205 -4.2973 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 -2.6370 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2008 0.5494 -3.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8977 1.5222 -2.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3660 1.1299 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2906 -2.7284 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7008 -2.3592 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1735 -2.8426 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 26 1 0 0 0 0 5 18 1 0 0 0 0 5 27 1 0 0 0 0 6 14 2 0 0 0 0 7 21 1 0 0 0 0 7 28 1 0 0 0 0 8 22 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 17 2 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 23 2 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 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 M END > 386331 > 0.8 > 1 14 13 8 2 7 15 5 11 10 16 3 9 4 12 6 > 33 1 -0.16 10 0.08 11 0.05 12 0.08 13 0.09 14 0.47 15 0.03 16 0.08 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 -0.15 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.36 5 -0.36 6 -0.57 7 -0.36 8 -0.36 9 0.09 > 7 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 1 9 10 11 13 14 rings 6 15 19 20 21 22 23 rings 6 9 10 12 16 17 18 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0005E51B00000001 > 148.0622 > 55.889 > 11796584 16 16805318869272841186 11963148 33 18410852200681806514 12107183 9 17912664414333185393 12166972 35 17531248387032630573 12236239 1 17775293798217518377 12422481 6 16844451522670267783 12596602 18 16343699937363421786 12623949 98 17488475070521727278 12633257 1 15123790708594021011 13140716 1 18125439971799896944 13533116 47 18272657874093692651 13540713 4 18268701711330335248 13540713 5 18197238974478970416 13544653 18 18409736122931353953 13782708 43 17748828535904562195 13911987 19 17901410083351585596 15081414 286 18336267932974961085 15183329 4 17531235137585971137 17357779 13 18334570227071240509 17492 89 18196375823459759490 17844677 252 17676207978932929885 1813 80 18200330848003724133 19301676 85 16609983734971053391 200 152 18272087184582544137 20028762 73 18272092712180009094 20645477 70 18408044026123475666 21033648 29 17968646224913094401 21033650 10 16443343131597023269 21267235 1 18341338829521111514 21279426 13 18262234413905517469 21623969 137 18408890662914604139 21641784 216 18115607979789825772 22393880 68 18040425599633472867 23175994 123 18187370939329190417 23557571 272 17313103072880002005 23559900 14 17967808340642927161 23569914 152 17185853022985055743 239999 70 18113900485660418114 3004659 81 18040433308877833264 312423 11 18269850739255953280 314194 84 18202562895294664671 345986 75 17632302254463071272 34797466 226 17168153385400822127 350125 39 18410016524947521176 3882209 13 17107316023894314755 4015057 19 18337392742286560985 4073 2 18042413589755384387 4098825 35 18333168371827213473 46194498 28 17605276370975497309 463206 1 18270675493062010822 5104073 3 18126845998248368522 5283173 99 17821719503916351517 57527295 17 17969480673066636627 602551 16 14907896124064318893 70251023 43 18339086973403684730 9709674 26 18337117761353207418 > 549.85 15.05 3.19 1.4 7.87 0.58 0.43 -8.31 1.66 -3.17 0.83 1.73 -0.14 1.5 > 1190.094 > 302.9 > 2 5 10 $$$$