2317684 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 65 66 67 68 16 8 7 7 7 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 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 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 8 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 26 26 26 27 27 27 29 29 29 30 30 30 31 31 32 33 33 34 34 35 35 36 25 31 14 15 7 12 13 22 26 27 25 32 28 9 11 9 10 37 38 16 11 39 40 17 14 41 42 15 43 44 45 46 47 48 18 49 19 50 20 21 25 28 23 51 24 52 23 24 53 54 29 55 56 30 57 58 59 60 61 62 63 64 32 33 34 35 65 36 66 36 67 68 1 1 1 1 1 1 1 1 1 1 2 1 3 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 9 7 8 16 49 18 2 1 17 11 50 19 25 28 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 65 66 67 68 5.4327 1.6068 0.3259 -7.8076 5.0766 2.1194 -0.0106 -1.4045 -1.3939 0.0676 0.8076 -0.0817 0.9521 1.0982 2.0872 -2.5039 2.2415 -3.8847 3.0539 -4.5094 -4.5352 -6.4849 -5.8176 -5.8436 4.4759 -8.8621 -8.127 2.5345 -9.4921 -7.9605 6.8351 6.4439 8.1844 7.4403 9.1504 8.7854 -1.9079 -1.9106 0.247 0.247 -0.9003 -0.4338 1.3356 0.1926 1.9036 0.7796 2.4925 2.9098 -2.4504 2.6971 -3.9993 -4.047 -6.2977 -6.3523 -8.4923 -9.6359 -7.4995 -9.1619 -10.3044 -9.9063 -8.7589 -8.2227 -6.9264 -8.6045 8.4767 7.1662 10.2006 9.5507 2.3171 -4.6088 -2.1296 0.8586 0.113 3.7519 -0.8079 1.1506 -0.3542 1.5599 0.2577 -3.0514 -2.7689 -3.9395 -3.6687 -1.1024 0.2555 -0.5921 1.3355 -0.3196 -0.3933 0.369 0.1642 0.0902 1.1328 0.1246 2.1089 2.6681 -0.8728 3.2664 1.4021 0.2512 1.6825 -0.6492 0.775 -0.3763 1.5347 1.558 2.1516 2.1395 -3.6806 -2.5161 -2.0333 -3.3683 -3.3587 -4.7027 -4.2342 -3.0916 -2.1861 -0.7326 -0.4729 -0.6091 0.3868 0.234 -0.4007 0.815 2.2755 2.0913 -1.4122 -0.3738 -1.6091 4.2097 3.344 3.1494 2.5794 -1.5518 0.9731 -1.0707 0.7585 0.2482 -0.0328 -0.0323 -0.5327 0.0088 -0.0214 -0.0029 -0.0212 0 -0.0095 1.0276 -1.1901 1.4048 -0.716 -0.0353 -0.0064 -0.0344 0.0055 -1.2414 1.1734 -0.033 -1.2407 1.1739 0.0031 -0.7034 0.6275 0.0073 0.2496 -0.3382 0.3475 -0.3434 0.617 -0.7788 0.1751 -0.5139 0.8922 -0.886 -0.9035 0.9114 0.659 1.917 -1.9063 -1.7067 1.8703 2.1217 -1.561 -0.2783 -0.0691 0.0028 -2.1887 2.1201 -2.1901 2.1238 -1.5914 -1.0606 1.5106 0.9902 -0.2475 1.132 0.5955 0.1511 -0.6903 -1.2162 1.1543 -1.3178 0.3733 -0.8499 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00235D7400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 120.6887 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18123189000915120181 11135926 11 18409160009562696887 11578080 2 17460580442838337087 12522641 33 18408604751711397718 12838862 33 18340190969768114384 13811026 1 18413394245599391118 14117953 113 18410580595934574692 14150023 79 18334292063488246787 14725015 67 18267022761844766974 14937079 2 18337110180779108796 15289351 153 18271804579792428296 15347591 1 18048600609681604421 15439362 3 18411699846715571495 15849732 13 17894911858700004460 15890870 6 18408608055232468406 15927050 60 17765163770116469240 16087824 20 18410576185093221740 16628084 112 18262226709177449382 16664035 1 18413670227709101976 20554085 129 18131338735523762706 21403212 168 18412262839939932026 22311459 1 18410855460133715948 23559900 14 18197774604408893096 23569917 315 18269559505840279326 24893992 56 18410011083081214179 3178227 256 18335428992759829136 335352 9 18411421743498697948 3383291 50 18337955692567581994 3411729 13 18409165481092893499 3633792 109 18273217491484691072 4073 2 18333455353105277547 5385378 56 18334010562572602339 6371380 46 18340486768128721048 6691757 9 16056887970198549823 99344 41 18342457062552680334 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 718.92 29.23 4.07 1.02 13.83 3.32 0.04 -16.89 -1.11 -1.76 0.63 0.53 0.42 0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1546.648 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 399.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 5 3 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 44 1 -0.08 10 0.14 11 -0.14 12 0.37 13 0.37 14 0.28 15 0.28 16 -0.18 17 -0.15 18 0.03 19 0.11 2 -0.56 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 0.33 26 0.37 27 0.37 28 0.49 3 -0.84 31 0.04 32 0.23 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.84 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.56 65 0.15 66 0.15 67 0.15 68 0.15 7 0.1 8 0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 cation 1 4 cation 1 5 acceptor 1 6 acceptor 5 1 5 25 31 32 rings 5 7 8 9 10 11 rings 6 18 20 21 22 23 24 rings 6 2 3 12 13 14 15 rings 6 31 32 33 34 35 36 rings 36 0 0 0 2 2 0 0 1 1