119269 -OEChem-09042106013D 46 48 0 1 0 0 0 0 0999 V2000 0.9720 0.8112 0.8296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 -2.2928 -0.2625 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5826 -3.7384 -0.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8368 -1.8219 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 0.1077 2.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5706 1.0949 -1.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 -0.0559 0.6500 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3308 1.0679 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 -1.4669 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 -1.3551 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4896 -0.3843 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7167 0.2512 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8803 -0.5037 0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 -2.6553 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7357 0.6380 0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 -1.6902 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7618 0.3183 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6924 -2.7615 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9669 0.4681 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 1.5611 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0570 0.6021 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2619 0.7519 -1.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3069 0.8188 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8736 2.8806 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 3.7441 -1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 3.6103 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2724 -0.2014 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2376 1.2306 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 2.0150 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2692 1.1393 1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6689 0.2519 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 -3.6875 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1694 0.4124 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6751 1.0891 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8725 0.6541 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4510 0.9179 -2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3631 -3.5282 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0687 -2.7093 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3742 0.1942 2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8397 3.1716 -2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 4.1754 -2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9326 4.5584 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6180 2.9819 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8020 4.2774 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3355 4.2272 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1666 1.1020 -0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 3 14 1 0 0 0 0 3 37 1 0 0 0 0 4 16 1 0 0 0 0 4 38 1 0 0 0 0 5 17 1 0 0 0 0 5 39 1 0 0 0 0 6 23 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 11 13 2 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 18 32 1 0 0 0 0 19 22 2 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 119269 > 0.8 > 5 32 20 40 47 52 34 6 29 33 45 4 49 42 57 16 17 35 25 48 41 31 53 44 19 22 54 28 26 38 43 50 9 51 23 30 46 37 59 13 55 11 15 18 39 56 21 58 12 3 27 36 24 7 8 1 14 2 10 > 35 1 -0.36 10 0.42 11 0.08 12 -0.14 13 -0.14 14 0.08 15 0.28 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 -0.29 21 -0.15 22 -0.15 23 0.08 24 -0.28 25 0.14 26 0.14 3 -0.53 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.45 39 0.45 4 -0.53 46 0.45 5 -0.53 6 -0.53 7 0.2 8 0.28 9 0.09 > 3.6 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 3 24 25 26 hydrophobe 6 1 7 8 9 10 11 rings 6 12 17 19 21 22 23 rings 6 9 11 13 14 16 18 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 249 > 0001D1E500000005 > 71.8411 > 50.777 > 10411042 1 17763744295746060406 10763959 59 18261673662606021740 10937287 8 18122344855237035780 11796584 16 13254796815658094837 12173636 292 17764304342754159700 12236239 1 17274532123679170227 12422481 6 17604138341822957276 12788726 201 17203340974541874929 13140716 1 18413388756842404682 13583140 156 17676763184780878386 13836976 161 18272646818847976478 13911987 19 18339931535926023445 13965767 371 18045476846493968528 14117953 113 18410288108609268308 14790565 3 18196097869807254784 14848178 96 18341049726355760488 15342168 16 18337107964042318437 15961568 22 17531248391365080292 17844677 252 18338237055605980789 17980427 23 17984670503487276354 1813 80 17628368077669061118 19427546 62 18410007741359553727 20612939 158 18341611495002913893 20645477 70 18338231570526328027 21033648 29 17676483943271550773 21033650 10 15841013103610522018 22149856 69 18272658961406292435 23557571 272 17168432532721607703 23559900 14 18342453742859504130 328310 1195 18261939753010196637 335352 9 18341611491547048206 397830 11 18114479928736883265 46194498 28 18335694997554477205 474 4 18413668015246211970 57724786 102 18335992990801769777 6034566 193 18046918344048475108 633830 44 17988381302778718101 9999458 23 18261110747323795790 > 499.85 11.7 3.91 1.31 11.08 0.26 -0.16 7.8 1.94 -6.99 1.31 1.17 0.53 -0.04 > 1090.223 > 270.2 > 2 5 10 $$$$