54705753 -OEChem-03282416463D 40 43 0 1 0 0 0 0 0999 V2000 -0.8761 2.6726 -0.2195 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9953 -1.0375 -0.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1104 0.5403 -0.1179 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0499 0.5846 0.4170 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8478 -0.5434 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 0.7071 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -0.7340 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 1.7684 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 2.0055 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -1.5154 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3776 -0.8079 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5555 0.4424 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6413 -1.3895 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 1.4816 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 -2.9191 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5415 0.9009 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7547 -0.4380 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6946 -2.7840 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5182 -3.5361 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 1.9540 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8062 2.6474 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8753 0.7973 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5822 -1.5066 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6646 -1.0916 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6405 1.5672 -1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0408 2.6882 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5939 2.6592 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 2.5167 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.2460 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9551 -0.3830 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0774 1.3573 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 -3.5220 0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 -3.3026 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 -4.6200 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3513 2.6949 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5705 1.5379 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0976 1.9340 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 3.3969 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 3.1626 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6844 -0.3559 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 17 1 0 0 0 0 2 40 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 15 19 2 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 54705753 > 0.6 > 1 2 3 > 20 1 -0.57 11 -0.15 13 0.03 14 0.56 15 -0.15 16 -0.12 17 0.05 18 -0.15 19 -0.15 2 -0.53 20 0.14 3 0.29 32 0.15 33 0.15 34 0.15 40 0.45 5 -0.18 6 -0.33 7 0.18 9 0.18 > 1.8 > 7 1 1 acceptor 1 2 donor 1 21 hydrophobe 5 3 5 6 10 11 rings 6 10 11 13 15 18 19 rings 6 3 11 13 14 16 17 rings 6 4 5 6 7 8 9 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0342BE5900000001 > 44.8146 > 35.829 > 10319926 262 18198037362282105968 10382601 240 18043817472107384459 10411042 1 17762055840885592074 10493431 412 18340492170865347825 10616163 171 18337954627230932862 10967382 1 18409728495196277230 1100329 8 18122064466802232715 12173636 292 18339356486885543190 12390115 104 18271260347317071160 12403260 363 18338790216932879838 12553582 1 17544760487532646166 13140716 1 18192999210270707019 13583140 156 16660636345517633225 138480 1 17329709821338119951 14081887 123 17910382124204066328 14790565 3 18338245872905210260 15042514 8 18120376716074535595 15196674 1 18410572855907407166 15309172 13 18409735019262188449 15442244 35 18263922314635660758 16752209 62 18338790225665362602 16945 1 17977380538988190087 19591789 44 18410012130430540559 20510252 161 18343303686442705969 20739085 24 17830756265119890624 20775438 99 15897242450468316023 21029758 11 17907571785500397143 21267235 1 18336271240262854414 21524375 3 18333448746326815371 2334 1 18410011061347739285 23366157 5 17898293805658553530 23402539 116 18270109240368435863 23557571 272 18201446917126071484 23558518 356 18044940310245974064 23559900 14 18343304735258692942 238 59 17394971437373890661 2748010 2 18337394940914359055 283562 15 18411695522163188707 3091708 16 9267841226395018403 335352 9 18409445912555698582 350125 39 18410014376946655073 352729 6 18265337394100167231 474 4 18267304231724286921 5104073 3 18409727327223422074 54173680 148 18120654896837275074 58807428 26 18336827476839332299 5939293 188 16969698893866394199 633830 44 18200873955129142852 7226269 152 18060417993860079280 7364860 26 18051411760265954590 81228 2 17901941164594156248 9709674 26 18342461486722507678 > 415.45 7.61 3.71 0.69 5.33 1.81 -0.06 -4.54 -0.75 -2.3 -0.23 -0.14 -0.17 -0.49 > 925.987 > 222.9 > 2 5 10 $$$$