24857887 -OEChem-04262402253D 55 56 0 1 0 0 0 0 0999 V2000 4.5805 3.2481 -0.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 1.4608 -0.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1807 -2.0386 0.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8931 0.0738 -2.1625 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8693 -0.0680 -0.4642 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 0.1903 0.0761 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2391 -0.8444 0.0365 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5361 -0.9293 -0.9135 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2582 1.6679 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7761 0.2637 0.2589 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9860 0.7647 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8095 1.1706 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0367 2.0458 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9644 2.7650 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7740 1.6532 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5432 2.0438 2.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9739 -1.4229 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 -1.9060 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 0.3402 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6295 -0.9904 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3785 -0.1970 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0164 1.3501 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7498 2.4309 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 -2.2241 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5242 -3.2309 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9293 -3.5595 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 -4.0578 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0466 -0.4712 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 0.2207 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5943 1.6602 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 1.7226 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 0.2802 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3043 3.7434 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 2.8558 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4819 2.5742 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1051 2.6051 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0381 0.8604 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3544 1.4989 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4614 2.1441 1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9092 3.0005 2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7134 1.2841 2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8621 0.9947 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5856 1.2167 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 1.9607 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3252 0.3735 -0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0754 2.9816 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1213 1.5492 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5969 3.0973 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0886 -1.8492 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 -3.6517 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3576 3.7988 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -4.2226 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 -5.1021 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0357 -1.2865 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9324 -1.1418 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 51 1 0 0 0 0 2 19 2 0 0 0 0 3 20 2 0 0 0 0 4 21 2 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 6 42 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 54 1 0 0 0 0 8 55 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 21 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 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 18 1 0 0 0 0 17 24 2 0 0 0 0 18 25 2 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 24857887 > 1 > 1 26 45 41 47 18 8 2 29 37 25 27 32 30 42 22 16 3 6 5 23 36 33 13 46 15 21 35 31 19 40 14 24 9 34 44 28 4 43 17 12 10 39 7 20 38 11 > 28 1 -0.68 10 0.36 11 0.3 13 0.28 17 0.12 18 0.12 19 0.69 2 -0.57 20 0.69 21 0.57 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 4 -0.57 42 0.37 49 0.15 5 -0.48 50 0.15 51 0.4 52 0.15 53 0.15 54 0.37 55 0.37 6 -0.73 7 -0.24 8 -0.8 > 8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 8 donor 3 13 22 23 hydrophobe 4 9 14 15 16 hydrophobe 5 5 7 17 18 19 rings 6 17 18 24 25 26 27 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 017B4D1F00000001 > 82.6686 > 55.916 > 10411042 1 17616536155870879970 10595046 47 18342453730143264271 11135609 187 18336253609996896677 11331351 85 17481701958403498338 12236239 1 18056757625283082347 12390115 104 18266476458503544268 12422481 6 17313094259749457940 12788726 201 17470463184235550118 12930653 34 18336275642288250698 13140716 1 18334018263549528890 13590594 115 17833274121314771570 13631057 29 18199462350330725663 13726171 33 17274833462768985713 13955234 65 18263650558674725522 14178342 30 18188501288083790378 14466204 15 18410569630561769112 14739800 52 17989193842241183384 14790565 3 18263934387720898900 14848178 96 18411419509999724232 14849402 71 18336835191381401794 15664445 248 17840320925776937950 19784866 34 18411422812438924905 20511986 3 18130216078248870261 20554085 129 18127669703918413952 20642791 268 17983569715574179810 20739085 24 18114469963879863116 21033648 144 18333730196019246799 21033648 29 18269274737298346856 21304253 13 17978789009363308234 21452121 103 18408884002005403218 21796203 349 17616563677746766610 22122407 14 17907597839183744929 22182313 1 18191893273356492826 23559900 14 18197210352505666930 23569917 315 18336546114123725498 23929065 36 17695889413464752258 24771293 8 18198889346196877434 268830 7 18338515219051668675 283562 15 18048877686749447939 2838139 119 18059855108193958184 350125 39 18263648377516530268 38570 142 18199489721661242292 469060 322 18119552052736572659 474 4 18409450284336500992 5104073 3 18261682489001172923 5385378 56 18408609128256250560 5895379 119 16985196638871507056 6034566 193 17971774395433969956 6058803 2 18129093417179788091 633830 44 18343025475704489446 6371009 1 18265603467382501596 67856867 119 18340763732767200603 79837 15 18117845614742982370 84936 182 18343301457470600642 9981440 41 18336265742377727219 > 512.25 13.41 4.43 1.24 1.88 2.65 0.01 -12.31 0.01 -5.1 1.16 1.02 -0.53 -1.15 > 1063.832 > 291.7 > 2 5 10 $$$$