44303799 -OEChem-05142409203D 64 70 0 1 0 0 0 0 0999 V2000 1.8745 -1.8034 -0.9158 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 -2.8432 -0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1744 -2.2461 0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7375 -2.3574 -0.8318 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 2.9587 0.0563 N 0 0 2 0 0 0 0 0 0 0 0 0 0.4107 0.8515 0.8480 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9221 0.4166 -0.5659 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1143 0.8856 0.8467 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8331 2.3033 1.0355 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6139 -1.0574 -0.8641 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6074 -0.4677 0.2213 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3935 -1.5208 0.2375 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4148 2.2421 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 1.3261 -1.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 0.3805 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 -0.1967 1.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 2.7945 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 2.5302 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -1.4296 1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 -0.9834 0.9698 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1288 1.3797 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8712 -0.8789 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 -0.0554 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 -1.2341 2.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4974 1.1502 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2178 -1.1340 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -0.0924 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0657 -3.0627 -1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5792 0.0871 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8282 0.9700 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3764 1.0871 -2.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4575 1.0074 1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5606 2.6751 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 -1.1293 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8801 -0.3135 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9717 2.1647 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 2.8375 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 1.0090 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 1.2343 -2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 0.0338 2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 3.2995 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 3.3142 -2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8067 2.6415 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 3.4711 0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 -2.2919 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8462 0.9355 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8829 -0.4637 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4231 -1.5204 2.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 -2.1125 2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 -0.3899 3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1468 1.8940 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9422 -2.6050 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1075 -0.2561 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6607 -2.2756 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 -3.2556 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6508 -3.9856 -1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8196 -0.8994 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8143 0.5313 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6961 -2.3337 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5903 1.9707 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6052 0.5521 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6351 1.5306 -2.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2671 1.7230 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6556 0.1052 -2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 2 12 1 0 0 0 0 2 28 1 0 0 0 0 3 20 1 0 0 0 0 3 52 1 0 0 0 0 4 26 1 0 0 0 0 4 59 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 18 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 35 1 0 0 0 0 12 19 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 23 29 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 M END > 44303799 > 0.8 > 1 5 7 2 6 4 3 > 29 1 -0.36 10 0.28 12 0.42 13 0.27 15 -0.14 16 -0.29 17 0.27 18 0.14 19 -0.29 2 -0.56 20 0.28 21 -0.14 22 0.08 25 -0.15 26 0.08 27 -0.15 28 0.28 3 -0.68 4 -0.53 40 0.15 45 0.15 5 -0.81 51 0.15 52 0.4 53 0.15 59 0.45 6 0.14 7 0.14 9 0.27 > 6.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 31 hydrophobe 1 4 donor 1 5 cation 5 1 7 10 15 22 rings 6 15 21 22 25 26 27 rings 6 6 7 9 15 18 21 rings 8 5 6 7 8 9 13 14 17 rings 8 6 7 8 10 11 12 16 19 rings > 31 > 7 > 1 > 0 > 0 > 0 > 1 > 2 > 02A405B700000001 > 168.2399 > 61.927 > 10693767 8 18058996303692454871 10863032 1 17771631423358388928 10930396 42 18195214838323285944 10948715 1 18051130590437689472 11115154 58 17488732386755803385 11421498 54 14201390561166742181 11578080 2 16412923110456816978 12011746 2 18342463651285752468 12422481 6 18052289252191276555 12788726 201 18333736801990242752 13134695 92 18201446912293423825 13140716 1 17911533304356608178 13402501 40 18335417946489104677 13583140 156 16986587817602328608 13761468 95 15368959021023958205 13944108 23 17397246254487910557 15238133 3 16660637445393102213 15927050 60 17189829947667637364 1601671 61 17894904123116075645 16945 1 18200605799104434096 17349148 13 17060073578328549027 17357779 13 18411139108448294029 17492 54 18410020922429198876 17980427 23 16558766631821716720 1813 80 17894915195668157500 18608769 82 18113903763390488081 18769570 83 17531242846709512749 20028762 73 17845928520481679775 21033648 29 18337665429644444721 21285901 2 18338235964219798164 22121540 332 17897979401204521797 22393880 68 18335971048325141591 23419403 2 18411970373894361540 23559900 14 18340773736463535616 24893992 56 17821725019450567457 2748010 2 18196394553405344868 335352 9 18413394232487246406 3380486 145 18268436913041579328 34934 24 18334572464416677994 350125 39 18341339950961211100 439807 62 17273677949716655047 508706 21 17895469324133273263 513532 50 18198315477892601393 70251023 43 17840873971408953087 > 609.51 9.24 3.15 1.69 7.34 0.02 0.24 -0.61 -3.58 -0.4 -0.5 1.19 0.18 1.56 > 1390.68 > 314.3 > 2 5 10 $$$$