101355584 -OEChem-12061804023D 79 83 0 1 0 0 0 0 0999 V2000 0.0721 2.1338 -1.3234 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 -2.2944 -0.4982 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 2.0258 -0.0636 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2133 -2.3351 0.7041 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4182 2.0399 -1.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3443 -0.1071 -0.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4124 -4.3861 0.4129 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4755 0.4309 1.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 2.6369 2.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4912 -0.9464 -2.5849 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8365 -0.6315 1.0419 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1594 0.5781 0.0782 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6509 1.1502 0.2054 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6218 -0.3137 0.0651 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6515 -0.0546 -0.0374 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5736 -1.1658 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 1.6603 0.0294 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9046 -1.7401 0.8211 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3753 1.1530 0.4551 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3522 -1.2238 0.9449 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9199 -0.8980 0.7095 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1670 0.3590 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 -0.2328 2.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8824 1.8871 1.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 -2.3186 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9365 2.1921 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 -2.3815 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6137 -0.5462 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3167 1.6252 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1241 2.3990 -1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0703 -0.7318 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7706 0.7375 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2022 -0.7366 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 3.3910 -1.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5298 -3.6322 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5053 -1.1384 -1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3789 -0.0676 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 2.7093 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8802 -0.7419 -1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4194 -4.0675 -1.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1112 3.5826 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 0.1446 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4103 -0.4463 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2939 2.5004 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 -2.5132 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 1.1872 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 -0.9098 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0485 -0.4382 1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8273 -0.1380 2.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3137 0.7138 2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 -0.9915 3.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 2.3435 1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 1.2348 2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5928 2.7174 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -3.0756 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1556 2.8923 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1188 -2.7648 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 -3.0326 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3206 0.1060 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6372 -0.3299 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 -1.5931 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 3.2009 -2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8629 0.8238 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4412 1.7097 1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5761 -0.0200 1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0461 -0.3374 -1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6115 -1.1681 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2815 -1.5373 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0184 -3.0117 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 4.0346 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6861 3.2986 -1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8116 3.9131 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9199 -1.7003 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 -3.8655 -2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 -5.1430 -2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5891 -3.5454 -2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6857 2.9946 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8067 3.9850 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6035 4.4114 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 34 1 0 0 0 0 2 18 1 0 0 0 0 2 35 1 0 0 0 0 3 19 1 0 0 0 0 3 38 1 0 0 0 0 4 20 1 0 0 0 0 4 69 1 0 0 0 0 5 29 2 0 0 0 0 6 37 1 0 0 0 0 6 39 1 0 0 0 0 7 35 2 0 0 0 0 8 37 2 0 0 0 0 9 38 2 0 0 0 0 10 39 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 28 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 43 1 0 0 0 0 16 25 2 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 27 1 0 0 0 0 21 33 1 0 0 0 0 21 48 1 0 0 0 0 22 29 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 30 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 30 62 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 36 2 0 0 0 0 33 37 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 40 1 0 0 0 0 36 39 1 0 0 0 0 36 73 1 0 0 0 0 38 41 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 M END > 101355584 > 1 > 1 2 > 39 1 -0.56 10 -0.57 11 0.14 13 0.14 14 0.14 16 -0.28 17 0.28 18 0.28 19 0.28 2 -0.43 20 0.28 21 0.14 22 0.06 25 -0.29 26 -0.29 27 0.14 29 0.49 3 -0.43 30 -0.14 33 -0.12 34 0.28 35 0.66 36 -0.14 37 0.71 38 0.66 39 0.71 4 -0.68 40 0.06 41 0.06 5 -0.57 55 0.15 56 0.15 6 -0.3 62 0.15 69 0.4 7 -0.57 73 0.15 8 -0.57 9 -0.57 > 7.6 > 14 1 1 acceptor 1 10 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 22 31 32 hydrophobe 5 14 16 21 25 27 rings 5 6 33 36 37 39 rings 6 11 12 13 15 18 20 rings 6 11 12 14 16 17 19 rings 6 13 15 22 26 29 30 rings > 41 > 10 > 0 > 0 > 0 > 0 > 1 > 4 > 060A904000000001 > 166.8424 > 71.146 > 10675989 125 16310463608075025541 10864689 126 18265330617079325412 11578080 2 17629468959259081337 12107698 1 18114466764166352355 12166972 35 16773794775540246656 12236239 1 16370730305192179032 12633046 712 16414921975468219330 12788726 201 18057320587572994113 13140716 1 18334572486329325728 14674994 50 17774999141454108919 15131766 46 15359129129426135678 16090146 7 17917167047219069027 17349148 13 17131840841472942760 17492 54 18189338982889469969 18603816 31 16845289411040412430 18608769 82 17749686159564002731 18681886 176 18410282628151617177 19319366 153 17749107743054267962 19958102 18 18200881669006840662 20511986 3 17676758808498983234 20642791 35 18407758140537228736 20691752 17 17532355643145505736 21033648 29 18270946999562156721 22121540 332 16808387528615898541 22393880 68 18408602578014535434 23559900 14 18410853286996711688 23569943 247 17556591941470692382 23576562 1 18114753753311151644 249057 3 18343302561620314006 340366 18 18336551606863586093 350125 39 18408043992180507745 3633792 109 18270953567079062325 4015057 19 16916783015515791258 4093350 32 17561365080523453616 5265222 85 18336273408920464255 57527585 103 17026848682058160283 59755656 215 18261668190728184453 > 785.07 13.44 4.33 1.84 2.94 1.44 0.09 -3.08 4.11 -0.74 0.89 0.7 0.05 1.52 > 1704.808 > 418.4 > 2 5 10 $$$$