14536600 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 16 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 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 19 20 20 20 21 22 22 23 23 25 25 25 26 26 27 28 28 28 29 29 29 11 12 24 6 8 9 7 14 17 23 24 55 7 10 30 31 32 11 13 12 16 33 34 35 18 22 15 36 25 37 38 21 24 26 39 40 41 42 21 43 20 28 29 44 23 45 46 47 27 48 49 50 51 52 53 27 54 56 57 58 59 60 61 62 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 6 3 7 10 30 3 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 -3.6318 2.9179 -1.8205 0.5985 3.0805 -1.0204 0.0702 -1.148 -3.1904 -0.4635 -1.862 -4.1068 0.2534 1.9451 0.9152 -3.6931 -0.2888 -1.1906 4.5034 5.0254 0.1928 -5.4631 4.522 2.3624 2.5342 -5.041 -5.9276 4.9967 4.9299 -1.6569 -0.2467 0.972 -1.2248 -0.0078 0.3106 0.8313 2.6063 1.9577 -3.0689 -0.0242 -0.2748 -1.3282 -1.7404 3.407 4.7355 6.1226 0.6836 -6.1738 4.9407 4.8479 3.6018 2.4437 2.0721 -5.3935 2.5978 -6.9762 4.5935 4.6766 6.0899 6.0209 4.5223 4.5748 2.0115 3.4 -0.2919 -2.7901 1.1024 -1.5204 -1.468 0.9005 -0.3789 -1.6443 2.0233 0.617 1.0338 -2.6846 2.2133 -1.4383 -3.4891 3.2059 -0.4408 0.8275 3.2993 0.5296 1.0269 2.2994 -4.0577 -1.5176 -0.5344 -0.5524 -1.682 -2.3876 -0.9749 -1.0154 -1.5412 -2.6332 -0.9182 0.3945 -2.1935 -2.0838 -2.2527 -4.548 -3.0418 -3.488 4.0688 -0.4107 1.6996 0.8128 4.2248 1.2922 1.9576 0.2218 -3.9598 -4.7177 -4.545 -2.3517 0.2346 -0.5929 -1.4487 0.3165 -0.6047 -1.7474 -1.6907 -2.592 0.9172 0.2063 -0.1214 1.187 0.4744 -0.2079 0.8694 0.2475 -0.4767 -1.6242 0.711 -0.0849 0.1359 1.7508 0.4883 -1.2636 2.118 1.0687 -1.7301 -1.0257 0.9583 -0.4462 0.4019 0.3707 2.0261 -1.6241 -1.2121 -3.1733 -0.9414 -0.0041 1.7983 0.4944 -2.4018 -1.7517 -1.8763 -0.5169 1.0309 2.6691 -1.616 2.2034 3.1191 1.7744 1.4394 -1.7572 -1.6263 -1.0109 1.2466 -0.1337 0.8013 1.0664 2.2524 1.1566 2.8901 -2.2241 0.6711 -1.4869 -3.6561 -3.7578 -3.2159 -0.8665 0.0704 -1.4378 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00DDCF9800000010 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 111.1767 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.625 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18189919641953129843 10675989 125 18337105765336145292 10693767 8 17988064708366450103 10816530 90 18125722280148261277 10906281 52 18124596637876438712 11135609 187 18260541255824004680 11578080 2 17606104097120320621 12107698 1 18273215271049844238 12788726 201 18197497325087619035 1361 2 17988644142267073342 14040221 126 17912066554644275495 14114211 68 17895492353046840070 14790565 3 17050510855525848769 14931854 50 18336837407595109166 15420108 30 17482572792834469633 17909252 39 17704080590191337612 19319366 153 18187075131393271523 19930381 70 18059020484205155734 21279426 13 18343862217307770749 21421861 104 18340207367811034097 21857420 4 15330612289688117014 22393880 68 18341039770990872597 23559900 14 17847056688579399933 3004659 81 18339639053164398084 3886686 26 12097164925907806836 404807 14 16410734811771942798 437795 51 18187937192096859411 437795 70 18058468555195467772 474144 1 18044940065464720834 563151 248 17486525666148210945 59755656 215 18272371949657470493 6138700 20 18342455950066369396 9709674 26 18199755902407332252 9981440 41 16402786880481093313 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 579.84 11.34 4.54 2.09 0.85 0.55 -0.68 1.2 -8.02 -2.29 3.48 -2.01 1.91 -1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1199.092 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 334 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 16 80 25 108 27 34 72 84 87 5 23 90 36 76 47 78 43 9 68 64 45 4 86 26 38 71 37 46 100 82 54 50 7 39 55 106 77 98 24 44 93 83 59 104 53 62 49 58 13 61 107 102 15 91 8 92 35 17 28 103 79 30 33 74 11 56 65 99 89 85 81 52 57 67 6 66 40 22 105 32 48 51 41 42 19 95 69 14 1 96 31 12 29 75 94 10 88 97 21 18 101 73 20 3 2 63 60 70 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.2 11 0.1 12 0.1 13 -0.15 14 0.27 15 0.09 16 -0.15 17 0.27 18 -0.15 2 -0.57 21 -0.15 22 -0.15 23 0.3 24 0.54 26 -0.15 27 -0.15 3 -0.57 36 0.15 39 0.15 4 -0.81 43 0.15 47 0.15 48 0.15 5 -0.73 54 0.15 55 0.37 56 0.15 6 0.37 7 0.27 8 0.1 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 3 19 28 29 hydrophobe 6 1 3 8 9 11 12 rings 6 8 11 13 15 18 21 rings 6 9 12 16 22 26 27 rings 29 1 0 1 0 0 0 0 1 2