24071300 -OEChem-04192415553D 43 45 0 0 0 0 0 0 0999 V2000 0.2061 2.4237 -1.5276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7586 1.2034 -1.5098 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 0.7220 1.2126 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6595 0.4310 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3951 0.2006 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 1.4367 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 2.0043 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6883 -0.8630 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4379 -1.1013 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7985 -0.0949 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 -0.5718 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9131 0.9993 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6244 1.7401 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9036 -1.4194 -1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3773 -1.9222 1.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 0.9394 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 -0.0244 2.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 -0.0630 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0942 0.1637 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5461 -1.2439 -0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0969 -0.7905 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5487 -2.1982 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8241 -1.9714 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0731 2.9621 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5962 2.2124 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9854 0.0965 -2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0987 -0.7568 2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 1.3702 -2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9025 -2.5132 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8129 -1.0354 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9494 -1.1418 -2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3706 -1.4624 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 -2.9373 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0375 -2.0121 2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 1.6715 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 0.4826 3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 -0.6189 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8345 -0.7272 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3222 1.0793 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 -1.4349 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0900 -0.6141 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 -3.1178 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6047 -2.7145 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 2 28 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 16 2 3 0 0 0 12 17 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 24071300 > 0.6 > 3 23 14 12 15 24 9 1 20 22 10 13 17 16 19 7 18 11 4 5 2 6 8 21 > 32 1 -0.57 10 -0.15 11 -0.15 12 -0.28 13 0.63 14 0.14 15 0.14 16 -0.18 17 0.14 18 0.03 19 -0.15 2 -0.55 20 -0.15 21 -0.15 22 -0.15 23 -0.15 26 0.15 27 0.15 28 0.37 3 -0.63 35 0.15 39 0.15 4 0.12 40 0.15 41 0.15 42 0.15 43 0.15 5 0.18 6 0.39 7 0.2 8 -0.14 9 -0.14 > 3 > 7 1 1 acceptor 1 17 hydrophobe 1 2 donor 1 3 acceptor 6 18 19 20 21 22 23 rings 6 2 3 4 5 6 13 rings 6 4 5 8 9 10 11 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 4 > 016F4C8400000003 > 65.7765 > 35.551 > 10319926 262 14333140692683556701 10692045 39 10735613353668294412 11089746 13 10665229272256802696 11991303 11 17980495463804492633 12107183 9 17703242710949867713 12403259 118 14405189491060920931 12422481 6 15553902004515506269 12596602 18 15841552994016815242 12633257 1 16343984727637750589 12670546 177 15574986291250775475 12760667 363 18343585127117687299 12788726 201 15502919841016917773 12839892 36 15051735330690535949 12892183 10 14836135312134623276 13103583 49 16702304567797967895 13402501 40 18411421713081037846 13533116 47 17702939378836886779 13544653 18 18343305855343258836 13685833 64 18341897415471327091 13955234 65 17844239847142433784 14251764 30 18334581265079299051 14341114 328 16200432489710546878 14848178 5 18411703179567495118 14951699 99 11887371643845528746 15188451 53 15984813879164552111 15238133 3 12103842389188430322 15375462 189 16702013146426079656 15475509 8 18041274375618690125 15510800 12 18265048205816354547 15537594 2 17775284984791756854 16110190 28 14620503550124618178 17857418 61 17489585679838086415 17870717 6 17676203585513688671 1813 80 17988936577800304612 193927 3 18409735066422250641 19784866 240 18343300405514810189 20871999 31 17312814966405357177 21033650 10 16877939386940816381 212916 134 12247679365834978980 21307412 95 18259983795319056431 21315764 119 16805595915574117063 21401589 2 9511453420791443303 21475661 188 10231754474558202026 21623969 137 18202283598225101974 21637258 2 18273490182604291882 22393880 68 17385717019400579681 23379529 103 17752217329493902123 23559900 14 17313943155572148981 23622692 88 14405180673092466752 239999 70 18042117812284324376 2838139 119 11963386349628675502 2916195 48 10015865370886778323 314194 84 18131072670768110794 3472631 163 12251902590023601643 34797466 226 17386572495455800269 351380 3 17561365080354492742 3737641 26 17559403461569650182 4259306 186 18411420596562912650 46194498 28 18114742732894776004 474 4 11963387436133900024 474113 269 16773505600092934485 56616090 284 17676209065253642176 7970288 3 18131347535563962295 > 457.5 14.48 2.22 1.7 3.49 0.07 -0.23 12.33 0.55 1.02 0.38 -1.45 -0.16 1.28 > 991.219 > 250.6 > 2 5 10 $$$$