59297023 -OEChem-03192406493D 38 42 0 1 0 0 0 0 0999 V2000 -3.9532 -0.3749 -1.3778 P 0 0 1 0 0 0 0 0 0 0 0 0 -3.4189 -1.2704 -0.1254 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 1.0592 -0.8763 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3133 2.2628 2.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5123 -0.8194 -2.7382 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -3.1481 1.3024 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3767 1.8107 -0.9635 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2204 -0.4091 -0.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -1.8005 0.8984 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5637 -0.4632 0.7147 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1014 0.9631 0.5336 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1173 -0.6533 0.2194 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1467 2.0551 0.9989 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2259 0.5471 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 1.7492 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 0.2903 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -1.0155 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -2.0875 0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7070 -0.2627 -1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0851 1.2899 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0752 -1.3172 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 0.9631 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 -0.3028 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5214 0.9341 -0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6832 -0.7854 1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0668 1.0612 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1194 -0.9179 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 2.9923 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 2.5827 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 -2.5347 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1796 -1.2325 -1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1479 0.4642 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9457 0.0460 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 2.2983 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 3.0266 2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4795 -2.3093 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9117 0.8963 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2952 1.3477 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 4 35 1 0 0 0 0 6 18 2 0 0 0 0 7 22 1 0 0 0 0 7 24 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > 59297023 > 0.6 > 1 2 3 4 > 28 1 1.24 10 0.28 11 0.28 12 0.44 13 0.42 14 -0.17 15 -0.29 16 0.03 17 0.09 18 0.54 2 -0.55 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.56 29 0.15 3 -0.55 30 0.37 34 0.15 35 0.4 36 0.15 4 -0.68 5 -0.7 6 -0.57 7 -0.36 8 -0.36 9 -0.73 > 1.4 > 12 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 2 3 10 11 rings 5 7 8 22 23 24 rings 6 10 11 12 13 14 15 rings 6 16 17 20 21 22 23 rings 6 9 12 14 16 17 18 rings > 24 > 4 > 1 > 0 > 0 > 0 > 1 > 2 > 0388CCFF00000001 > 63.8859 > 61.309 > 10042902 136 15983677044128452309 10498660 4 17967814963714593292 10688039 33 16955649819444619115 11543360 7 17203610406498572588 11796584 16 15554447418265255775 12035759 4 18411411791684939419 12236239 1 18343021064488200485 12553582 1 17774703334746030799 12670546 177 18411415120147288383 12714826 92 15985385573144009893 12730499 353 17894629245314665731 12788726 201 17988639645757846569 12969540 114 17822281422850430830 13009979 54 17911506602292345267 13224815 77 18341890783899293456 13540713 5 18196651783386687123 13583140 156 16226053322715041032 13911987 19 17895770589660115724 14931854 50 18411418410123970172 15842332 3 18126283034845523099 16752209 62 17917137313418135639 17349148 13 18409161100289042050 1813 80 12319463220580436480 18186145 218 18260560995741077766 19784866 140 18273209816256748695 19862831 5 18410570690948516997 200 152 18343017800407975069 20300324 65 18060143136736790256 20645477 70 17749665186880279146 20775438 99 16475674562896117015 21033648 29 16371008546370005868 21033650 10 17700448873516051292 21637258 2 15626501705220427021 22393880 68 18409157805616648461 231179 274 17167577194195167158 23402539 116 18342461443530098444 23557571 272 16630526206774404417 23559900 14 18268154326644434104 23569917 315 18261111864137366306 25147074 1 18269553828092902283 266924 1 18269835328997659041 2838139 119 16516228726034734815 2871803 45 18411134740387185701 335352 9 18187367624015442750 394222 165 17458890587860773818 4098825 35 17823123537668419269 474 4 18260276222092372944 5104073 3 18335431166609315480 57096353 35 18413108368212318620 603831 33 18343295946874520087 633830 44 18266197062217060998 7495541 125 15769770286839197376 7970288 3 17417236775538751983 9709674 26 18270699609804479310 > 451.69 10.32 2.33 1.56 2.93 0.49 0.3 -1.39 5.97 0.36 -1.17 -1.67 -0.12 -1.87 > 1001.476 > 245.4 > 2 5 10 $$$$