70789801 -OEChem-05102411583D 52 54 0 0 0 0 0 0 0999 V2000 -4.8207 -1.3913 0.5395 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6281 1.1977 -2.4100 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4146 -2.1619 -0.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7569 -1.9580 1.8794 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0006 -0.8166 1.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5905 0.1203 0.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2037 0.3287 -0.4528 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7888 -0.0623 -0.3147 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9174 0.8041 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0500 1.1335 1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0361 2.2699 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9455 2.4212 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2095 -0.9185 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1988 -0.1439 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 -0.6331 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 -0.8270 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6156 1.3371 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9236 -0.8591 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 -0.1642 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9617 -0.2560 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 -0.4498 -1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6707 -0.2554 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6883 0.2241 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9730 2.0931 2.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5648 -2.3384 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8656 0.4038 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.9019 -2.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1267 0.6835 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8570 0.4230 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 0.8755 2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7900 1.2503 2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0171 2.4685 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9043 2.9403 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9654 2.4788 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0709 3.3133 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4786 -0.6432 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4718 -0.7109 2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6108 -1.0531 -2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4011 1.8742 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7044 1.3805 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0066 -0.7724 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7054 -0.3840 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2305 -0.0370 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3747 -0.4079 -2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1677 1.5888 3.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3844 3.1056 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8902 2.1810 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5095 -2.4840 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7702 -2.8459 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1604 -2.8246 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 0.7640 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 1.2488 -3.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 5 22 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 22 1 0 0 0 0 7 26 1 0 0 0 0 7 51 1 0 0 0 0 8 23 1 0 0 0 0 8 26 2 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 38 1 0 0 0 0 17 24 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 25 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 23 27 2 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 27 52 1 0 0 0 0 M END > 70789801 > 1 > 1 41 30 34 39 24 32 26 22 15 36 3 14 4 25 29 38 31 12 7 33 23 19 16 11 8 18 40 21 28 9 10 13 6 37 27 17 5 20 35 2 > 27 1 1.45 10 0.36 13 -0.01 14 0.06 15 -0.15 16 -0.15 19 0.05 2 -0.08 20 -0.15 21 -0.15 22 0.57 23 0.17 26 0.44 27 -0.11 3 -0.65 37 0.15 38 0.15 4 -0.65 43 0.15 44 0.15 5 -0.57 51 0.37 52 0.15 6 -0.85 7 -0.49 8 -0.57 9 0.36 > 9 > 9 1 24 hydrophobe 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 2 8 23 26 27 rings 5 6 9 10 11 12 rings 6 13 15 16 19 20 21 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 04382AA900000001 > 42.9592 > 45.689 > 10 15 17417815083883200734 10319926 262 18261396671437900805 10554248 39 15913329083540801676 11991303 11 16200140045498568100 12107183 9 17603871061966133253 12236239 1 18335706061173752070 12516196 113 17676485073348706836 12596602 18 18343300392403315218 13073987 5 17678190475802212301 13403585 85 18343301479088199401 13690498 29 9078823062321477521 13782708 43 14779260934383854136 14347424 109 18130499757286978954 14767858 380 13326566354713447461 15021287 119 17022910055619593461 15131766 46 17486752342139027080 15183329 4 16805321106476008714 15301273 46 18341899563640563366 15326921 28 17461418266715744533 15461852 350 17988920094195162877 15537594 2 16370722626043907434 17093844 174 18260826008213676985 18335252 98 11458719295882680036 18927931 339 15719111362415989127 19489759 90 18343303669827189515 20281389 69 17561081423423515528 21033648 29 17632032874889562965 21130935 74 18334574651072483770 21521721 280 15140972764026988364 21859007 373 17915185624196910868 23081809 10 17895483616866465478 23522609 53 16589177972415910509 23559900 14 18126873520072032975 24771293 8 17749951176411027812 2748736 6 15410896262569297472 2838139 119 14117800215102383986 3004659 81 15936126374931972830 312425 54 18334290968455676666 4169191 19 16630245900382460296 5104073 3 17386579084020307405 7226269 152 18410855417775172681 8863177 126 14707505731470945129 999808 66 14129058093010337648 > 530.8 20.5 2.13 2.01 12.76 0.49 -0.61 2.46 7.52 -0.9 0.62 0.68 0.37 1.24 > 1087.166 > 308.8 > 2 5 10 $$$$