23641006 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 35 8 8 8 8 8 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 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 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 31 31 33 34 34 35 36 36 36 33 14 16 17 18 32 36 10 13 18 14 16 20 17 18 22 11 15 17 12 14 37 13 16 38 19 39 21 40 41 23 24 25 26 27 42 43 44 30 31 28 45 29 46 47 48 49 50 51 52 53 54 55 32 56 32 57 33 58 34 59 35 35 60 61 62 63 64 1 2 2 2 2 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 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 10 7 11 15 17 1 1 11 10 14 12 37 2 1 12 11 16 13 38 2 1 13 7 12 19 39 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 -4.9617 0.2771 3.9786 -2.3308 -1.4339 3.3998 -0.3592 2.3123 -2.3383 -0.6757 0.6455 1.7218 1.0241 1.0058 -1.1689 2.8371 -1.8723 -1.4059 1.6588 3.072 -1.7951 -3.5489 2.6151 1.2876 4.3249 2.2007 3.4841 3.2 1.8724 -3.6469 -4.6318 2.8286 -4.8277 -5.8127 -5.9107 2.9742 0.7635 2.0767 0.9804 -1.9126 -0.3421 -1.1703 -1.946 -2.7834 2.9143 0.572 5.0412 4.0639 4.8572 1.3335 1.9093 2.7856 2.6041 4.0953 4.0703 3.945 1.5439 -2.8065 -4.6035 -6.6586 -6.8386 3.5291 1.9104 3.2264 -3.9555 2.4048 1.1433 2.4994 -1.5298 -4.4995 0.5201 1.7351 0.3352 1.8845 2.43 1.636 0.3198 2.1822 2.6416 1.4828 1.6327 -0.37 -0.9678 1.5261 3.9653 -0.2073 -1.609 -1.5136 2.4091 1.8987 0.0526 -2.7958 -2.7005 -1.5745 0.6316 -3.3417 -2.1028 0.1032 -1.264 -5.0023 3.5071 2.2127 0.3047 2.052 2.8137 4.5497 4.5696 3.8373 -1.1916 -1.0229 2.1131 3.4589 2.3591 1.2406 2.9553 1.7607 -0.5952 -0.283 -0.1258 -3.2902 -3.065 -2.2426 1.6947 0.755 -1.6598 -5.9283 -5.2632 -4.3122 1.2572 1.8298 -0.6373 0.566 -1.5677 -0.0338 -1.398 0.8948 -0.4053 -1.0764 -0.5741 -1.3638 -1.8245 0.8742 -2.3178 -0.357 -0.1674 -1.1793 -1.3466 2.112 -1.9354 0.128 -2.1342 -0.1179 2.0852 3.3162 2.2057 -1.6931 0.3233 0.3866 0.3911 -0.4643 0.9082 0.9127 1.1712 1.2318 -0.7401 -2.2252 -2.9215 -2.8704 -3.0181 -1.2543 -2.837 -1.484 -3.0919 0.5352 1.313 1.9069 3.0424 3.4418 3.3272 4.2366 2.2627 1.3633 3.1151 -2.3105 1.2906 0.2252 0.1729 1.1107 1.5759 1.4151 1.2242 2.0441 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0168BBAE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 144.7509 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.675 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18058177287873325980 10794284 68 16749034100248445080 10985338 1 17031058768273970863 10985338 15 10087350210099200637 11578080 2 18192430766970264060 12156800 1 17389086855041264082 12293681 25 18116693180612211157 12422481 6 18341314674055301122 12977781 61 18045193008677927853 13140716 1 18054224616137262525 14020679 6 17128156554292316768 14178342 30 17911516816030309191 14725015 67 18117560622615700643 15420108 30 17560510828228114166 15664445 248 17896053181138731069 15775530 1 18266440032527640085 17809404 112 18262219111016397031 19315092 285 17989198274927461827 19611394 137 18052245212515592746 1979834 28 18267872855450910267 20028762 73 17764596803820416039 20739085 24 18046068426182433765 20775530 9 18338806589417212879 21033648 29 18060145383838350393 21421861 104 18259990374696471513 22182313 1 18264475222639605333 22223350 30 17903068928680316291 23419403 2 18127117585498544564 23559900 14 18336555949618789247 24893989 43 16016111636621776019 35225 105 17263228242038873344 5104073 3 18058752259951515955 5265222 85 18267858553880065048 6371380 46 17834674895024228689 6823239 73 18335712636584461979 7288768 16 16840761823851654616 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 702.52 9.85 5.59 2.53 14.48 5.67 0.88 5.83 5.6 -2.78 -0.1 -2.46 -1.3 3.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1539.715 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 391.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 14 11 3 10 13 5 2 12 4 8 9 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.11 10 0.36 11 0.06 12 0.06 13 0.44 14 0.57 16 0.57 17 0.57 18 0.69 19 -0.14 2 -0.57 20 0.3 22 0.12 23 -0.15 24 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 0.11 34 -0.15 35 -0.15 36 0.28 4 -0.57 45 0.15 46 0.15 5 -0.57 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 7 -0.66 8 -0.42 9 -0.24 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 hydrophobe 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 20 25 26 27 hydrophobe 5 7 10 11 12 13 rings 5 7 9 10 17 18 rings 5 8 11 12 14 16 rings 6 19 23 24 28 29 32 rings 6 22 30 31 33 34 35 rings 36 4 4 0 0 0 0 0 1 4