58291276 -OEChem-04252411463D 42 44 0 0 0 0 0 0 0999 V2000 3.1214 -1.5727 0.2808 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 0.0601 0.7873 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 0.5648 -1.4842 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0734 0.9842 -0.0544 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4659 0.3619 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9497 -1.0143 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7629 1.4392 0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2039 0.7473 -1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9528 0.3477 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7012 -2.1834 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8867 0.0291 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8855 -0.0337 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 -1.1658 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 1.1926 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 -0.0662 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 -1.1971 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 1.1611 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6274 -0.7795 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4003 0.5911 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 -1.3304 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5047 1.4381 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9925 -0.4703 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7912 0.8964 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0251 -0.9665 0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4587 -1.2447 1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8416 1.5536 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3602 2.4128 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3151 1.1908 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2902 0.7205 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9530 0.0774 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9338 1.7608 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0272 -3.1170 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2627 -2.0731 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6395 -2.2870 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8278 -2.0735 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6306 2.1256 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5675 -2.1523 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8088 2.0801 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0816 -2.3964 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3589 2.5072 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9990 -0.8763 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6398 1.5501 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 9 2 0 0 0 0 4 15 2 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 58291276 > 0.8 > 1 32 14 21 12 22 30 37 28 42 13 19 33 3 31 10 20 8 6 36 29 16 27 39 26 5 40 34 17 18 24 41 38 35 25 9 11 2 15 23 4 7 > 27 1 -0.08 11 0.08 12 0.05 13 -0.15 14 -0.15 15 0.33 16 -0.15 17 -0.15 18 0.04 19 0.23 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 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 0.06 9 0.66 > 5 > 7 1 10 hydrophobe 1 3 acceptor 1 4 acceptor 3 5 7 8 hydrophobe 5 1 4 15 18 19 rings 6 11 12 13 14 16 17 rings 6 18 19 20 21 22 23 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0379744C00000001 > 64.2324 > 35.593 > 10299344 5 18343304773348973907 10595046 47 18410856542502131593 106641 1 8142073274080490909 10835480 77 18336546131434917808 10906281 52 18201176376534573346 10968037 39 18412266137973447587 11089746 13 13912324607268875079 11315181 36 18411983572977130329 11524674 6 15913328018140668295 11719270 70 18411413991394497586 11963148 33 17917705812280556854 12091667 2 17458064859397793825 12166972 35 18335704970205248564 12236239 1 18343022185659118584 12516196 113 18273495684790071344 12788726 201 17632300021085046635 13288520 33 15626220222012574969 13533116 47 18342455890549036346 13668630 136 18201723946632393350 1420 363 12535628276011182796 14251752 14 18342736308235402015 14251764 18 18334012813641607626 14251764 46 18410855460133436552 14856354 85 17560799966106651101 14933364 13 18260550017377466341 15142383 8 10735887149106095402 15183329 4 18409163290390183377 15348495 7 11599708602101432894 15537594 2 16630803296573675543 15849732 13 18186240644921659798 16993438 75 17970356016655041547 17093844 174 13902191474575793075 18335252 98 18335426802200232275 18681886 176 18271238412850155170 19489759 90 16443066092936115057 200 152 18131069316520017352 20157964 124 18334860524580352212 20281389 69 17530682108922685692 21150785 3 18261110802625237282 21236236 1 18341334379661303649 21267235 1 18272376381562468682 21709351 56 18260543451063450581 221357 26 18412826863862296920 22224240 67 11891336464851361016 23035841 295 15482671277491636206 23081809 10 18059575758640159146 23198884 109 18113337501131123249 23402539 116 18131633365763630713 23522609 53 18057352597690477465 23536379 177 18409449176182145602 23559900 14 18270676579720476520 2838139 119 16732982041951387149 29717793 49 17988649567248338292 3004659 81 18335139787416725562 3545911 37 18261114080181026482 397830 11 15865220046018310352 4073 2 17968384532060131018 4325135 7 18409448111758509895 4340502 62 16660366961311510186 542803 24 18202001014708673537 59755656 215 17967253066434562138 59755656 520 17458060490810152938 999808 66 18261682584018499995 > 460.46 19.99 1.68 0.96 3.12 0.42 0.16 -0.11 4.27 -0.46 -0.02 -1.16 -0.18 -0.47 > 983.178 > 258.2 > 2 5 10 $$$$