44303799 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 20 20 21 22 23 23 23 24 24 24 25 25 26 27 28 28 28 29 29 29 30 30 30 31 31 31 10 22 12 28 20 52 26 59 9 13 17 7 8 9 16 10 14 15 11 13 32 18 33 12 34 12 20 35 19 36 37 17 38 39 21 22 19 40 41 42 21 43 44 45 23 24 25 26 29 46 47 48 49 50 27 51 27 53 54 55 56 30 57 58 31 60 61 62 63 64 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 9 8 16 2 1 7 6 10 14 15 1 1 8 6 13 11 32 2 1 9 5 6 18 33 3 1 10 1 12 7 34 2 1 11 8 12 20 35 1 1 12 2 10 11 19 1 1 20 3 11 23 24 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 1.8745 -0.8239 -3.1744 4.7375 -0.0986 0.4107 0.9221 -1.1143 0.8331 0.6139 -1.6074 -0.3935 -1.4148 0.4944 2.3869 0.7569 0.3854 2.3857 0.3167 -2.8393 3.1288 2.8712 -4.058 -2.498 4.4974 4.2178 5.0388 -1.0657 -4.5792 -5.8282 -6.3764 -1.4575 0.5606 0.2005 -1.8801 -1.9717 -2.0416 -0.486 1.1808 1.2914 1.3478 -0.2937 2.8067 2.5946 0.4919 -3.8462 -4.8829 -3.4231 -1.8633 -2.1102 5.1468 -3.9422 6.1075 -1.6607 -0.1349 -1.6508 -4.8196 -3.8143 5.6961 -5.5903 -6.6052 -5.6351 -7.2671 -6.6556 -1.8034 -2.8432 -2.2461 -2.3574 2.9587 0.8515 0.4166 0.8856 2.3033 -1.0574 -0.4677 -1.5208 2.2421 1.3261 0.3805 -0.1967 2.7945 2.5302 -1.4296 -0.9834 1.3797 -0.8789 -0.0554 -1.2341 1.1502 -1.134 -0.0924 -3.0627 0.0871 0.97 1.0871 1.0074 2.6751 -1.1293 -0.3135 2.1647 2.8375 1.009 1.2343 0.0338 3.2995 3.3142 2.6415 3.4711 -2.2919 0.9355 -0.4637 -1.5204 -2.1125 -0.3899 1.894 -2.605 -0.2561 -2.2756 -3.2556 -3.9856 -0.8994 0.5313 -2.3337 1.9707 0.5521 1.5306 1.723 0.1052 -0.9158 -0.0177 0.3798 -0.8318 0.0563 0.848 -0.5659 0.8467 1.0355 -0.8641 0.2213 0.2375 0.2017 -1.7355 -0.4199 1.8956 -1.3251 0.8466 1.5831 0.9698 0.189 -0.6916 0.7954 2.4395 0.3033 -0.5642 -0.0971 -1.4037 -0.6372 -0.6831 -2.0964 1.8781 2.0326 -1.8754 -0.8281 -0.7383 0.877 -2.1129 -2.5874 2.8068 -1.459 -2.0133 1.8555 0.3267 2.213 1.2132 1.396 2.9607 2.5826 3.008 0.7565 0.8567 0.0257 -1.8759 -1.9454 -1.4794 -1.05 -1.282 -0.6688 -0.3041 -0.0324 -2.7689 -2.106 -2.4918 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A405B700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 168.2399 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.927 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 609.51 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1390.68 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 1 5 7 2 6 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 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 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 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 8 7 1 0 0 0 0 1 2