11957530 -OEChem-04252422473D 52 56 0 1 0 0 0 0 0999 V2000 3.0086 0.3767 1.6365 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6527 -0.2231 -0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0789 1.0984 -0.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 -1.0263 -0.8258 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8800 0.3239 -0.8244 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7829 -1.0613 -0.0126 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1034 0.1794 -0.2824 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4977 0.1438 0.4598 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9488 1.5526 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7745 0.2004 0.4477 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6979 1.4580 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 -2.0470 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 -2.3442 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2556 -1.2542 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 -1.2444 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7495 0.3949 -2.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 -2.4510 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3723 1.3448 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 0.3389 1.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 1.1461 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4764 -1.4155 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 1.0272 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 -0.2672 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9638 1.8309 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 1.9180 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8579 -1.2993 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 -1.0919 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3213 0.1763 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6083 1.7220 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 2.4546 -0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9548 1.5178 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 2.3450 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5493 -2.6440 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 -2.7523 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 -3.2344 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 -2.3624 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4506 -1.6526 1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1802 -1.3675 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2948 1.3430 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4805 -0.4170 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1197 0.3281 -3.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0492 -2.5524 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 -3.3732 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0726 1.5854 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 2.2525 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6609 -0.3892 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9673 1.3362 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 0.2324 2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9235 -2.3974 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9065 1.3298 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0399 2.9076 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6340 2.6029 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 50 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 3 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > 11957530 > 0.6 > 2 9 6 1 7 8 3 4 10 5 11 > 18 1 -0.68 10 0.48 15 -0.28 17 0.14 18 0.18 2 -0.02 20 -0.2 21 -0.11 22 -0.18 23 0.09 24 0.14 25 -0.18 3 -0.41 49 0.15 50 0.4 51 0.15 52 0.18 8 0.14 > 1.6 > 9 1 1 acceptor 1 1 donor 1 25 hydrophobe 1 3 acceptor 5 2 3 22 23 24 rings 5 4 5 10 12 14 rings 6 4 5 6 7 9 11 rings 6 6 7 8 13 15 17 rings 6 8 15 18 21 22 23 rings > 25 > 4 > 2 > 0 > 0 > 0 > 1 > 1 > 00B6751A00000002 > 80.4615 > 45.915 > 10366900 7 16845577538889159354 10498660 4 18343311383266693248 10906281 52 18335155201321575908 11370993 70 18411980269197967143 11578080 2 17273122734071093779 12011746 2 17989209274290714272 12236239 1 17822286903102034728 12403259 415 18340778073747313263 12403260 363 18127690435572706938 12592029 89 18187086105450742867 12633257 1 15719391767597397592 12788726 201 17704076161758737856 12969540 114 17561074813553223759 13140716 1 17763189437441836074 13224815 77 17989213645950074090 13533116 47 17988360369282547938 13544653 18 12175617387194416199 14790565 3 17767413388050085697 15142383 8 15719657797602816772 15196674 1 18410855455949550895 15238133 3 17821732753953451388 15375358 24 18341896315906776214 15788980 27 17895198787783975187 1601671 61 18335140899312413724 17349148 13 18341610391206842339 17980427 23 17823132505475841412 1813 80 16660363658259905478 200 152 17703789211056919749 20511986 3 18338782481570270102 20715895 44 18336261224552302477 21285901 2 18114466639174172069 21304253 335 18407762534014420764 21421861 104 17677034760475072394 21521721 280 18272937120478034483 21859007 373 17460858619211663988 22149856 69 18266201495361854475 22393880 68 18342186561106816966 22950370 63 9295282859223327819 23227448 37 18411981382180144127 23402539 116 18410848880718384013 23557571 272 17702384146555178654 23559900 14 18342741793288668046 296302 2 18343584057523053018 3004659 81 18261675874804283734 335352 9 18336266738863114438 34797466 226 17489593376345718973 34934 24 18410570721398513710 350125 39 18337671911166721430 3545911 37 18410858763227050852 3633792 109 18271807852673376576 3680242 22 18188774937977844873 4340502 62 18411981360035010935 474 4 17749115486594841719 495365 180 17846208943523535918 5104073 3 18335426733812701723 5283173 99 18342454786304890297 57724786 102 16950578678458553837 59755656 215 18339366254042562222 653340 110 18191299373367888884 8509985 295 18113615664308052172 9709674 26 18411426141060282463 9971528 1 18114183008466698196 9981440 41 18333453166154683931 > 497.77 11.96 2.27 1.19 4.62 0.74 0.05 -5.4 -0.28 -0.2 -0.03 -0.99 -0.18 0.44 > 1092.439 > 266.6 > 2 5 10 $$$$