66878822 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 16 7 7 7 7 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 2 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 8 10 10 10 10 11 11 11 12 12 12 14 14 15 15 15 16 16 17 17 18 18 18 19 20 21 21 21 5 9 6 8 9 7 12 28 9 13 13 7 22 23 24 25 11 26 27 13 14 29 30 31 32 33 15 34 35 16 17 38 39 40 19 36 20 37 19 20 21 41 42 43 44 45 1 1 1 1 1 1 1 1 2 1 2 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 2 1 2 1 1 1 1 1 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 2.0269 2.8599 1.8536 0.6914 0.4966 2.7452 1.9692 4.1414 1.8584 -1.4262 5.1387 1.0876 -0.0277 -2.355 0.971 -2.9267 -2.6545 -4.0972 -3.7978 -3.5256 -5.0292 3.7415 2.2434 2.486 0.9716 4.5682 4.0143 1.4033 -1.857 -1.3416 6.0922 5.3275 4.7813 0.0793 1.5744 -2.7015 -2.2147 1.9583 0.4564 0.4003 -4.2356 -3.7493 -4.4697 -5.5763 -5.7763 2.7997 0.3646 -3.2141 1.1344 3.3048 -0.949 -1.9097 0.6185 1.2788 2.4256 1.2947 -4.1341 2.298 1.34 -5.4987 1.3719 0.2943 -0.6876 0.3583 -0.7194 -1.771 -1.3529 -0.8273 -2.009 -1.5024 -0.3378 1.1929 -3.1144 3.3971 2.4479 1.4444 0.6835 2.2712 -3.7411 -4.258 2.1816 0.2551 -5.9418 -5.4312 -6.1795 0.3934 -1.5301 -2.5805 -2.1813 -1.3941 -0.8163 -0.0648 0.3506 0.549 -0.3648 0.6022 -0.2894 -0.755 -0.0393 0.9038 0.1705 -0.4787 0.334 0.4766 0.1786 -0.7954 1.3498 -0.3209 -1.1941 0.9511 -0.7475 0.8227 1.571 -1.252 -0.4956 -1.0845 -1.6791 1.26 0.6266 1.9982 -0.3457 1.0593 0.5105 -0.6555 -1.4532 -1.4846 2.3429 0.3472 1.143 -0.4612 -2.1882 1.6395 -1.2268 0.1081 -1.4543 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FC7D6600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 33.3785 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18123747823262142508 12553582 1 18192724336241654546 12839892 36 18266162951993069522 13122387 1 18268149760392805823 14251757 5 17977405033429623654 14787075 74 17845935255565594296 14844126 61 16532854093767470434 14863182 85 18336560360449923444 14916288 52 17618508679313676974 15110567 62 18267302213427488647 17138139 8 17484220213534726111 18681886 176 18262514914093898664 19930381 70 18409728418435907867 200 152 18341332292317610617 20028762 73 18272368668571845350 20645477 70 18189611816846025529 20775530 9 17910952444226584083 21285901 2 17749938965338944933 23559900 14 18050557444495430674 238 59 18190174766577582499 4280585 95 17758389678656091994 46194498 28 17749670796160458669 463206 1 18126841836240565119 474229 33 18409729586793236184 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 416.1 8.86 5.61 1.06 2.59 9.54 0.03 -0.17 -1.49 -3.5 -0.21 0.7 -0.22 -0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 834.757 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 80 34 30 39 29 78 76 25 71 52 51 85 77 61 45 33 84 74 26 11 81 70 50 72 60 12 8 19 21 82 63 9 66 64 79 31 24 10 65 75 67 89 22 55 53 13 27 88 59 36 73 69 7 43 68 57 90 42 44 54 56 5 48 58 18 20 49 62 32 23 35 41 28 2 83 47 37 6 40 87 38 46 4 16 86 3 17 14 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 0.18 10 0.32 12 0.27 13 0.34 14 -0.14 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.82 20 -0.15 21 0.14 28 0.36 3 -0.9 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 5 -0.51 6 0.37 7 0.27 8 0.37 9 0.46 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 cation 1 3 donor 3 2 4 9 cation 3 4 5 13 cation 5 1 4 5 9 13 rings 6 14 16 17 18 19 20 rings 21 0 0 0 0 0 0 0 1 1