13870579 -OEChem-12282200163D 53 55 0 1 0 0 0 0 0999 V2000 0.1558 -0.8569 -1.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9191 2.8432 1.0669 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6130 -0.5448 -0.9831 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0311 0.1497 0.0884 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3738 1.9888 0.1094 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 2.7780 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 -1.6777 1.1775 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2242 -2.1273 0.7468 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8648 -1.4300 -0.1639 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4313 -1.3919 -0.5932 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9359 -2.6222 2.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 -3.6388 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0654 -0.5192 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 -0.2813 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3026 -0.9513 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9436 0.7586 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7878 -0.5754 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 1.0376 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0538 1.6002 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4129 -0.1096 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7326 0.4494 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0121 2.0624 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2885 1.1662 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 1.7684 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6231 3.2083 1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6547 -1.8617 -1.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3444 -1.2229 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 -0.7321 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9566 -1.8244 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1463 -2.3857 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 -2.0818 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8782 -2.1685 2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1806 -3.5676 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3479 -2.8446 2.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2647 -4.1692 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 -4.0389 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 -3.8735 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3419 -1.9522 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 1.0575 0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0309 -1.6191 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 1.3109 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6965 3.0858 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1375 1.5206 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8094 3.6202 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 3.2447 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2963 2.5669 2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7007 4.2245 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0185 -1.9516 -2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6837 -2.0412 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4270 -2.6203 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1663 -1.8317 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8269 -1.6141 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4175 -1.2771 0.5286 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 > 13870579 > 0.8 > 56 46 31 48 44 53 6 59 4 34 51 13 3 60 10 38 45 43 1 33 11 39 26 58 37 21 5 47 61 36 9 52 29 35 16 20 54 32 7 24 55 17 41 25 27 40 2 49 12 23 18 42 30 57 8 22 28 50 19 15 14 > 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 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 00D3A5F300000038 > 105.4049 > 45.673 > 12107183 9 17692534407876363938 12166972 35 18260828245396279717 12236239 1 18413666911497710814 12403260 363 18412263926413618580 12633257 1 17822001017874510154 13583140 156 16226047838030936241 13631057 29 18339355383865555207 14251764 18 18335416877463928942 14251764 38 18341621399640896040 14466204 15 18337952282352687336 14739800 52 18200293452039937602 14767858 380 18267856354402837135 14787075 74 18411698833318885517 14931854 50 18341051903804063709 15420108 30 16759461271841661144 20028762 73 18341890771521209710 21033648 144 17968370247336176718 21033650 10 17914928420449557132 21857420 4 14899958899636290245 22950370 63 9655581811691725334 23402539 116 18342735221608760861 235170 7 16773812380157635916 23559900 14 17630326329463697463 23569917 315 18261114088566519306 2838139 119 18411417314944200084 335352 9 18333731334850224870 351380 180 18412826893483605660 392239 28 18263384588972474171 4017518 198 17917998253369077310 4258327 124 16807024357372004206 4340502 62 17822016406753121403 474 4 18334014981977671346 5104073 3 17895753036793135840 5895379 119 17698163941749066986 59755656 520 17967526904543150175 6328613 192 18188503471098289156 6371009 1 18408879625376147936 67856867 119 18337945693134487355 9981440 41 18335986462224406186 > 520.43 13.18 3.61 1.26 4.12 0.34 0.35 3.68 -3.5 -0.02 1.46 -1.01 -0.32 -2.06 > 1113.748 > 291.6 > 2 5 10 $$$$