11132254 -OEChem-10101914573D 58 59 0 1 0 0 0 0 0999 V2000 -3.9594 -1.3311 -1.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1449 -1.5217 0.8433 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5289 2.4078 1.5845 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7001 -0.0051 -1.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 -0.1053 -0.2267 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1247 1.8848 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6029 0.7109 -1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 1.3129 0.6666 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7335 -0.0482 -0.9421 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5361 0.2234 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4605 -0.3793 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2871 2.8928 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 2.6633 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5480 -2.0684 -0.4259 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2992 -0.2070 2.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 0.7079 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1144 -3.5191 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8160 0.2177 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1541 -0.3876 0.2568 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0367 -1.9160 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 0.1991 1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 -0.5600 -1.2196 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7127 -0.4576 2.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4589 -0.0784 -2.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2451 -0.5844 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1424 -0.0515 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7717 0.0288 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9474 1.0761 -2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6703 0.5179 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7442 3.1698 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0777 2.4908 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9321 3.8183 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1973 2.0112 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4174 3.1270 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 3.4653 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6395 -1.9917 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -0.6007 2.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9954 -0.9864 3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 0.6425 3.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 3.0238 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4096 -3.9574 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 -3.5998 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5435 -4.1073 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 -2.2786 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9944 -2.4386 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -2.2571 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1905 1.2822 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 -1.6534 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 0.0885 2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 -1.5311 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7259 0.9842 -2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6560 -0.1945 -3.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3236 -0.6360 -2.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2499 -1.6797 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6532 -0.2292 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1740 -0.3858 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1243 1.0434 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7970 -0.3908 1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 40 1 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 5 22 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 3 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 M END > 11132254 > 0.8 > 27 91 30 74 41 44 88 100 68 77 1 2 31 49 29 32 70 101 67 99 65 71 24 18 3 61 21 17 78 53 13 43 93 8 66 9 4 6 54 96 104 35 98 95 80 33 94 63 81 37 102 34 60 89 38 47 50 103 90 11 45 15 46 83 105 26 84 85 39 23 97 72 55 22 59 5 87 10 69 12 75 79 106 36 42 82 73 57 62 14 86 19 7 76 16 56 64 58 92 52 25 28 20 51 40 48 > 22 1 -0.56 10 -0.28 11 -0.06 14 0.56 15 0.14 16 -0.2 18 -0.2 19 0.62 2 -0.36 21 -0.29 22 0.56 23 -0.3 25 0.28 3 -0.68 4 -0.56 40 0.4 47 0.15 49 0.15 5 -0.56 50 0.15 8 0.62 9 0.42 > 6.2 > 10 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 6 12 13 hydrophobe 5 1 2 9 11 14 rings 6 6 7 8 9 10 11 rings > 26 > 0 > 5 > 0 > 0 > 0 > 1 > 1 > 00A9DD5E0000001B > 67.6772 > 50.931 > 10042902 136 17986117524707959479 10291535 26 12396299257566269023 11089746 13 14923940163756811214 11101153 10 18187652465772240764 11315181 36 17748828514503136476 11370993 144 16128390245928179411 121448 382 18334300850816936194 12166972 35 15430331264350932390 12553582 1 18334018332558694611 12616971 3 17095819724003580596 12633257 1 11527946768206995459 12714826 92 18342733014491487997 12788726 201 17968371230963237093 128620 24 18410015420781716884 13224815 77 18261957349522232866 13631057 29 18411412938335881327 13782708 43 18201441351249772198 14849402 71 14907317798877376802 14856354 85 15338833222629279292 14950920 106 14836124424409073367 15238133 3 10591769817667647906 15461852 350 18334577954534810838 17093844 174 11169918303619392612 17349148 13 17530961376233094808 17980427 23 17385733465299881188 17980427 26 8933075099367702305 1813 80 18339078315208135949 18927931 339 18114195107120623302 19489759 90 17530963575372576704 200 152 17385724698912822796 20775530 9 18050000292975601975 21033648 144 14635741716376128086 21054139 6 18186796998533665026 21709351 56 14996295729783181050 22907989 373 17604161388506099771 23402539 116 17675927573439947100 23557571 272 18201716223875123365 23559900 14 18341319054938169849 3633792 109 16153972569896987443 4015057 19 16081090394052245004 4098825 35 15791443829944411927 4280585 95 18261947561001712383 469060 322 18409453613078885331 4921388 177 18272374114110003813 5104073 3 16414924028995271682 531348 171 18117274757802241326 6328613 192 9655569730524481610 7495541 125 17561081423982665290 > 505.72 13.1 2.66 2.11 19.91 0.01 -0.34 5.23 2.41 -5.09 0.74 0.64 -0.04 -0.65 > 1039.198 > 290 > 2 5 10 $$$$