43601418 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 12 14 15 16 16 16 17 17 18 18 19 19 20 21 21 21 15 21 13 6 10 24 7 13 26 6 7 8 22 23 9 11 25 14 29 16 27 28 14 30 13 15 17 31 18 32 33 34 19 35 20 36 20 37 38 39 40 41 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 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 -1.6747 -0.7056 1.818 0.3109 2.6555 2.2654 1.692 4.0107 2.0834 1.4376 4.4023 -2.0968 -0.7822 3.4386 -2.5005 0.9694 -2.9558 -3.7633 -4.2186 -4.6225 -1.7639 1.4953 3.1233 2.5682 4.775 0.0854 0.6231 2.2842 1.4045 5.4575 3.745 1.7636 0.1029 0.6774 -2.6533 -4.0841 -4.8873 -5.6056 -1.0288 -2.761 -1.5383 -1.0151 2.5463 -2.3058 0.59 -0.0397 -1.3594 0.8805 0.2648 2.1052 -3.5731 1.4897 0.8338 1.4011 2.4099 -0.354 -4.5638 1.494 -0.8818 0.9662 -0.2217 -0.6669 -1.2099 -1.7863 -2.4622 -0.4414 -0.3248 -3.4193 -4.0102 2.869 1.7266 3.3625 -4.7792 -4.1777 -5.5076 2.4193 -1.8075 1.4797 -0.6329 -1.2604 -0.8968 0.3937 1.2836 0.552 -0.1034 -0.2516 -0.5426 -1.125 -0.13 -0.4145 0.4107 -0.7071 0.1262 -0.1853 0.0806 0.5388 0.4242 0.3452 -1.0638 0.1551 -1.333 -0.7236 2.6636 -1.8928 -1.6624 0.5698 -0.7281 -0.6328 -1.4249 -1.2498 0.7597 0.2269 0.9612 1.0679 0.8929 -0.1265 -1.5476 0.6252 -2.0176 -0.9334 3.2139 3.0523 2.8126 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02994E0A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 67.4549 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17549222241831417560 10366900 7 18410299107587827396 10688039 33 17255400942951751842 10871710 139 16316696266682273300 11370993 70 18409724105681620078 12156800 1 17338957118008026226 12236239 1 16486980630078050573 12553582 1 17476090025042627582 12596599 1 17488481787211813134 12788726 201 17060064679810446585 13032168 30 17772751808247947343 13052359 8 18194958780683496062 138480 1 17978789013199417478 13911987 19 18266750262421277572 14251757 17 18261947428480374421 14659021 117 16680344786540672722 14844126 61 16390993986955304754 15375358 24 18334293201353496789 15635459 17 18410017628025661198 17134984 74 18054480730070822823 17138139 8 17271414093107213703 19930381 70 18339077073820500327 200 152 17846779628459999157 20028762 73 18130780179544002846 20279233 1 18335142020040518796 20567600 347 18113892771250775723 20645477 70 18130504154247112373 20832881 197 17470170258743873421 21285901 2 17895183369120694605 23558518 356 18191877729500538177 23559900 14 18336257951586769348 238 59 18412827958466878374 257057 1 17618499887879450246 2871803 45 18343022177185521156 33824 294 18413106173578923950 495365 180 18341032073781529136 5262128 65 17981610364267863463 81228 2 18114753620352528037 9709674 26 18408325453913399343 9981440 41 18408877447505586272 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 410.47 8.17 3.89 1.35 2.32 5.49 0.79 -3.18 -1.85 -3.27 0.11 1.07 0.26 1.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 862.024 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 231.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 58 60 14 71 24 10 76 61 57 45 64 34 25 18 72 20 12 75 42 70 36 51 23 54 48 73 29 16 37 80 63 59 41 43 78 46 30 21 74 55 79 26 56 15 40 28 62 7 53 50 49 33 17 65 69 39 11 13 44 52 66 47 3 67 9 35 19 22 31 8 27 32 38 5 68 77 2 6 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 0.27 11 -0.15 12 0.09 13 0.54 14 -0.15 15 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.28 24 0.36 25 0.15 26 0.37 29 0.15 3 -0.9 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.55 5 -0.14 6 0.41 7 0.12 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 6 12 15 17 18 19 20 rings 6 5 7 8 9 11 14 rings 21 0 0 0 0 0 0 0 1 2