89440 -OEChem-05102422303D 45 46 0 1 0 0 0 0 0999 V2000 4.2124 -0.6096 1.0829 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0201 1.1771 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9909 -0.0006 -0.3653 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2064 -1.7884 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 -1.2689 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 0.7089 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1767 -0.6567 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 1.7968 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2115 2.2754 -1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4801 0.2917 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 -2.4443 -1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 -2.8817 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 1.6799 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 -0.9851 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 1.3292 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 -0.0065 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 2.4101 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5881 -0.4147 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3218 -0.6127 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 -0.2125 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6675 -1.0683 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3525 -2.0568 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6681 2.6254 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3582 2.2084 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2483 1.0631 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6394 3.1837 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 1.9154 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 2.5936 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8134 1.1935 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0930 -0.5366 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7052 0.4026 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 -2.9331 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 -3.2105 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 -1.7130 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 -3.6257 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0521 -3.4299 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -2.4492 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2248 2.7365 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 -2.0280 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 2.3843 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 3.4059 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 2.2981 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6579 -0.3984 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6578 -1.6502 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1747 0.0693 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 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 38 1 0 0 0 0 14 16 2 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 M END > 89440 > 0.6 > 4 1 2 3 > 14 1 -0.57 13 -0.15 14 -0.15 15 -0.14 16 0.09 17 0.14 18 0.42 19 0.06 2 0.14 38 0.15 39 0.15 4 0.14 6 -0.14 7 -0.14 > 1.8 > 5 1 1 acceptor 3 2 8 9 hydrophobe 3 4 11 12 hydrophobe 6 2 3 4 5 6 7 rings 6 6 7 13 14 15 16 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00015D6000000004 > 74.3945 > 25.39 > 10608611 8 18338513148677361576 10967382 1 18410009914211565610 11132069 177 18342734134950334251 11578080 2 16842747516023423011 11680986 33 18266743673714150105 12011746 2 18409732824649698159 12403814 3 17676207940083123436 12592029 89 18188771630932206851 12715332 25 18202279221410658743 13027679 85 17766845296804032737 13140716 1 18338514273768636130 13221675 6 18407759231290097298 13380535 76 18412263913164966703 14115302 16 18187655720997877870 14178342 30 18054787278148572681 14223421 5 18123753320767800320 15042514 8 18337954592686916011 15099037 51 18411419492534862607 15196674 1 18338516451712537765 15209289 33 18271250426026753521 15309172 13 18336834069746240577 15442244 35 18410571799524910968 15536298 74 18342175617793812280 16752209 62 18336251375864913723 16945 1 18408325458113414507 17802600 8 18408879629180335853 17804303 29 18410016550141818252 18186145 218 18271525286801534856 19591789 44 18336265648015052963 200 152 17988634195233624029 20028762 73 18201439229277835735 20510252 161 18339927142184236953 20645476 183 17749402484778357799 20871999 31 18338816532709147278 21069387 34 15841558457293979854 21267235 1 18411146835020573850 21501502 16 18267580393741822396 21524375 3 18410293567085075815 23184049 29 18266456684405424826 2334 1 18050568748527619578 23402539 116 18201990028467076295 23419403 2 16396825190779500901 23557571 272 18053110798089058814 23559900 14 18271805787216464192 238 59 17830699133739005869 2748010 2 18122345945525401398 335352 9 18410291393514898959 34934 24 18194958767123542792 350125 39 18409735032384804825 43471831 8 18191021201373463843 5104073 3 18338517551013254385 559249 180 18117834405274108178 59755656 215 18200319793090109815 69090 78 18342733031317883919 7364860 26 18199752608447127448 74978 22 18409168844073008392 81228 2 18193269926085036441 8809292 202 18336267932837375754 9709674 26 18268431411504840990 > 385.14 6.84 2.86 1.09 3.92 0.42 0.06 -0.6 0.47 -0.93 -0.06 -0.03 0.19 0.13 > 807.435 > 220.9 > 2 5 10 $$$$