70311383 -OEChem-04232416423D 41 43 0 0 0 0 0 0 0999 V2000 4.6697 2.3268 -0.7338 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 -2.1721 0.3441 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3853 1.2405 -1.2766 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6538 0.6857 -0.6007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7486 -0.3925 0.2916 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8026 0.0126 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4840 0.9084 0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3636 -0.1376 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5062 -0.7545 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8912 -0.6257 -0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8690 1.0371 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5726 0.2701 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7941 -1.0672 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7643 1.7468 1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 -0.3276 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 -1.1577 1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6429 -1.4444 -1.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 0.5688 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 0.0845 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6575 0.3674 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0422 1.0958 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4934 -1.1922 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3900 0.8305 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8412 -1.4575 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7894 -0.4462 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9796 -1.4528 -1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4164 1.7298 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6512 0.3811 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 -1.7114 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 1.1158 2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 2.3744 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4471 2.4208 2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0654 -1.8781 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6767 -1.6102 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1841 -2.4313 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6562 -0.9379 -2.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1796 1.2612 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 -1.0696 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1282 1.6180 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1519 -2.4515 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8389 -0.6527 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 20 2 0 0 0 0 4 8 2 0 0 0 0 4 18 1 0 0 0 0 5 15 1 0 0 0 0 5 20 1 0 0 0 0 5 38 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 16 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 70311383 > 0.8 > 1 8 2 7 5 4 6 3 > 34 1 -0.19 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 0.14 15 0.12 16 -0.15 17 0.14 18 0.16 19 0.09 2 -0.19 20 0.54 21 0.19 22 0.19 23 -0.15 24 -0.15 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 33 0.15 37 0.15 38 0.37 39 0.15 4 -0.62 40 0.15 41 0.15 5 -0.55 7 -0.14 8 0.31 9 -0.15 > 4 > 6 1 3 acceptor 1 4 acceptor 1 5 donor 6 19 21 22 23 24 25 rings 6 4 8 13 15 16 18 rings 6 6 7 9 10 11 12 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0430DDD700000001 > 78.6822 > 30.447 > 10 15 16515685585277980268 10299344 5 18272650142793856870 10595046 47 18273495658819605859 10835480 77 18115026445649719604 11089746 13 18411139147108261488 11315181 36 18201718466681170353 11524674 6 15647059274235790369 12107183 9 17550677612230724434 12166972 35 18412825806446053472 12236239 1 18413388731135247933 12516196 113 18272649047840947056 12838862 33 17749937952158886650 13167372 99 18338239267092216544 13288520 33 17561079225133437351 13533116 47 18410011001561238138 13673619 4 16271921671419884443 13782708 43 16056588894324384775 14251758 9 16660364787604195166 14251764 18 18410292515229369576 14856354 85 17775565377663698807 15183329 4 18334856112778709050 15348495 7 15719687557352361832 15419008 47 16443339879858323461 15461852 350 17632581574025360748 1577012 14 18341617005398579409 17093844 174 15430037686277823785 19489759 90 17632579336162705331 20511986 3 18343008991488066606 21033648 29 16660636384551972221 21033650 10 17629514966827812880 21150785 3 18131348643622715687 21236236 1 18040995086416498525 21267235 1 18041565741946962514 21859007 373 16009292280078104398 23081809 10 18342741818652179417 23198884 109 18342458145100586755 23402539 116 18273213089064006661 23522609 53 18129406884619385657 23536379 177 18202565055483600243 23559900 14 18188489197798240544 23569914 152 16525771156089406463 23569917 315 18334301980505027579 23569943 247 17971468495015697114 249057 25 18272660046978320873 2838139 119 18333170566070289501 29717793 49 18272656736206868902 335352 9 18261114072308861062 34797466 226 15913331338071363456 3545911 37 17894632556639147946 3633792 109 18260257535021912551 397830 11 16082232850689014665 4015057 19 18187930642013341289 4073 2 17749398121830161298 4325135 7 18343581836919479207 5104073 3 18041004002942178512 5283156 175 18272931627172762055 542803 24 18201722842714696840 59755656 215 16805598144999403194 59755656 520 17894915140087108979 67856867 119 18130222761191622273 > 484.11 19.96 1.67 1.26 4.23 0.14 0 -1.05 -2.74 -0.04 0.09 -1.17 0.05 -2.92 > 1065.198 > 261.5 > 2 5 10 $$$$