66340 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 35 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 15 17 44 17 5 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 16 38 39 17 40 41 42 43 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 1 13 17 40 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 7.1884 5.5159 6.586 -1.9641 -0.7259 -3.248 0.5918 -4.4856 1.8652 -5.7669 3.1466 -7.0016 4.3871 -8.2792 5.6919 -9.5118 6.0102 -1.9857 -1.904 -0.7889 -0.7133 -3.2139 -3.3163 0.6629 0.5564 -4.532 -4.4059 1.9172 1.7954 -5.7103 -5.8585 3.1134 3.1955 -6.9006 -7.0698 4.3697 4.3234 -8.2257 -8.3775 5.6852 -9.6126 -10.4137 -9.4602 5.6885 -1.5478 1.9859 1.17 0.0575 -0.6072 -0.4797 -0.1001 0.2074 -0.7689 -0.3055 -0.2389 0.4058 -0.9189 -0.0826 -0.3546 0.5979 0.9798 -0.1207 1.1424 -1.692 -0.4391 -0.3187 -1.5619 0.9807 -0.2319 0.0318 1.2912 -0.6206 -1.8506 -0.1464 -1.386 -0.4082 0.8436 1.4884 0.2295 -0.8213 -1.9933 0.1157 -1.1672 -0.2751 0.3904 0.2347 1.6828 2.8668 -0.0566 -0.5883 1.2424 -0.3779 0.2268 0.2587 -0.3675 -0.321 0.1597 0.3385 -0.4885 -0.2176 0.1037 0.4645 -0.4493 -0.1089 0.1813 -1.4597 -0.2295 0.0759 1.3107 1.3431 0.0942 -0.1905 -1.4566 -1.4026 -0.1723 1.2454 -0.0088 1.4223 0.1746 -1.5713 -0.3297 -0.0728 -1.298 1.1972 -0.1123 1.5413 0.3388 -1.5408 -1.1791 0.3938 0.0278 -0.1926 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001032400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.4414 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.429 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 17846782919554584347 11638347 137 16805317778087111250 125118 31 18333453131536417333 14123256 10 14692571005291276015 14251764 18 18060142037958398681 14251764 46 17561082492954969534 155225 1 18059854013531426536 15716309 27 18342457041368020175 16120349 18 18410853291718738917 20281389 69 18343863307617202608 20621476 8 18113899343062103575 21150785 3 16128657453339790457 21315763 28 18411138008857278453 22224240 67 18113336419068669427 232437 2 18408887326706144739 23521765 1 18341895178178377167 246663 6 10015864293451230813 33684 2 18341894070213990799 5283156 175 17704073967172685102 67123 10 18342738525493685047 8209 1 18187366515307082255 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 344.06 30.36 1.24 0.78 38.88 0.31 -0.06 3.53 -1.98 -3.04 -0.02 -0.46 0.09 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 617.886 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 222.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 33 66 29 105 34 15 30 107 80 23 71 46 104 28 83 99 95 42 39 10 9 45 62 6 65 115 24 31 116 56 94 48 103 61 60 73 11 59 41 72 102 91 32 40 55 78 20 44 4 38 26 22 54 7 5 58 86 53 90 89 101 79 52 118 109 12 87 97 8 74 35 88 36 106 114 63 119 81 27 47 37 77 75 76 51 117 3 85 110 49 67 111 18 84 112 21 70 98 100 2 92 43 64 113 25 82 14 96 69 13 16 68 57 108 50 17 19 93 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.23 15 0.29 17 0.66 2 -0.65 3 -0.57 44 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 17 anion 17 1 0 1 0 0 0 0 1 1