70539950 -OEChem-04252406033D 42 43 0 1 0 0 0 0 0999 V2000 1.8548 -2.9505 0.9049 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 -0.9949 1.9644 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1656 -0.2194 -0.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8218 1.1804 -0.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3735 0.0237 -0.7977 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6690 1.5648 0.9301 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5521 0.8204 1.3949 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -1.1571 -0.4511 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8495 -1.5200 0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 -0.9380 -1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 0.1226 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2808 -1.0307 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8600 -0.6429 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -0.6955 -1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 0.0971 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 1.2205 -0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 -1.0510 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3063 1.1960 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3409 -1.0755 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0180 0.0480 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4379 0.9126 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8678 1.2340 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0579 0.4486 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4060 2.3061 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5100 0.3727 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3846 0.7281 1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -1.9966 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3324 -0.9646 -2.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 -1.0368 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 -0.5311 -2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6429 -3.2254 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8471 -0.8740 2.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3784 2.1218 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 -1.9317 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8276 2.0741 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8905 -1.9702 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4675 0.5896 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4542 2.5402 0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8336 2.9700 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8476 0.0265 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0753 1.0779 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4499 0.6725 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 31 1 0 0 0 0 2 9 1 0 0 0 0 2 32 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 4 11 2 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 21 2 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 70539950 > 1 > 14 10 27 20 29 19 24 30 28 22 3 2 17 7 4 26 12 6 15 25 21 1 23 13 18 16 9 5 11 8 > 41 1 -0.68 10 -0.29 11 0.42 12 -0.29 13 0.08 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.08 21 0.71 22 -0.14 23 0.71 24 -0.3 25 -0.14 26 -0.3 28 0.15 29 0.15 3 -0.23 30 0.15 31 0.4 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.23 6 -0.57 7 -0.57 8 0.2 9 0.7 > 8.4 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 26 hydrophobe 1 4 acceptor 1 6 acceptor 1 7 acceptor 6 15 16 17 18 19 20 rings 6 8 9 10 12 13 14 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 04345AAE0000000E > 72.6783 > 55.916 > 10 15 17313386751180333492 10162869 55 17676487298469307727 106641 1 18408609184739613443 11135609 99 12901553455075238768 11315181 36 18130786773029970695 11578080 2 17170649130899251196 11638347 137 16805316679008214456 11646440 116 17894635846162539116 11719270 70 16081088164658166115 12011746 2 13183021821529967244 12516196 113 17821733815200724365 12596602 18 18341898446701094579 12838862 33 17458615736461961539 13073987 5 17968374529592572309 13533116 47 18115306665931776443 13540713 4 17242717698251676494 13685833 64 10809338941099340100 13955234 65 18263639572470447402 14251764 18 18202001041264421973 14461889 52 17530689809767113515 146900 427 18413384332693130680 14849402 71 18202283649701867553 15048467 5 17846780714949139844 15183329 4 12679467486436332447 15690457 1 12829487068996480521 15706992 2 18261683666233934316 17492 89 17388250131505016851 17834072 8 12319735868940462773 17980427 23 17458908274974156294 19377110 9 17603588495761735061 2026 5 8574173643216360256 20735858 18 16950280715334494956 21033648 29 18265042708658434432 21150785 3 15841835555772907429 21267235 1 17968663692017813503 21304304 249 11097849684142427584 21521721 280 18412545431386405386 21637258 2 8935011356565944692 221357 26 12031789149646200251 22149856 69 17750252313774354529 2215653 11 10735877274506705524 22224240 67 18113335336077222554 23559900 14 16630518553765174735 23576562 1 14548154619933951345 249057 3 12391506494970773101 2838139 119 18271229613438585772 29717793 49 10447923975369589267 34797466 226 18202285788489228372 4073 2 18059860580082871511 4093350 32 17775570827465305812 4098825 35 17560247912073770062 4340502 62 17385725785386970835 437815 12 10375876285837482386 5104073 3 17677605354979786697 5283156 175 11818994081039490809 54076057 255 17060335236352498024 542803 24 17704067378903641855 5758199 1 18410012151952830440 58260988 393 18114461158690958996 59682541 35 17895197739901976905 6438161 24 10015590476285710620 > 493.98 20.05 1.86 1.31 15.41 0.22 0.03 -12.52 4.86 -2.77 0.45 -0.09 0.24 0.26 > 1054.271 > 267.1 > 2 5 10 $$$$