9794218 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 11 11 12 14 4 6 4 5 10 14 7 6 12 15 16 17 18 9 10 13 11 19 20 14 21 13 22 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 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 4.3626 2.7221 -4.0876 3.9968 1.9793 2.682 5.107 -2.0742 -2.833 -2.7435 -4.2184 0.5506 -0.6517 -4.7919 2.313 5.7329 4.7173 5.7356 -2.3592 -2.2092 -4.8301 -5.8683 -1.0602 0.7585 1.1502 0.4673 -0.2987 -1.3735 1.359 -0.0339 -0.9831 1.0042 -0.867 -0.2049 -0.1262 0.2084 -2.3001 1.6186 2.2913 0.8861 -1.8183 1.7775 -1.5952 0.3443 -0.4812 0.3457 -0.6208 0.2102 -0.1298 -0.6176 0.6112 0.003 0.6786 -0.6249 0.7053 -0.0827 -0.0432 0.046 -1.0352 -0.2486 1.0331 1.3727 1.1883 -1.1694 1.2256 0.037 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009572AA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.5779 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18260544511762298877 10680689 15 18186527596466910587 10912923 1 16702302351621353251 11128504 68 15123508151079641536 11287383 113 18410856581394266026 11471102 20 18131632279574475242 12236239 1 16200434662890132331 13081056 2 18411419496961685604 13237642 15 18336549403497851466 13675066 3 18335704957140433406 13760787 5 17203611471381365246 13955234 65 17989205928801678802 14123238 8 18410575106143190167 15242439 84 18336549326183269118 15375358 24 18408886239156116442 17834072 33 17489300923184484990 17844677 252 18342747290467154608 18186145 218 18339369577893172090 19026448 4 18409169896012987310 1986462 14 18113622257373105863 200 152 17775564230559094963 20279233 1 18408610253126511011 204376 136 17846779624096350142 20645477 56 18409164441330564389 20645477 70 18059576837131066518 21065201 7 17822010878391499242 22485316 2 18410292510259506827 22854114 59 18412545426885696530 23048698 100 17704076179101889666 23402539 116 17822003242314180287 23402655 69 17917711301321482708 23557571 272 18041849406407403069 23559900 14 18261394399722130062 23590187 198 15357688687129894784 26918003 58 18341895177661464650 300161 21 16343697725217477784 3268164 11 17531238461885338583 3545911 37 18342460365540526420 42 15 17313098631815161674 4214541 1 18334859385643891997 42788 4 18411419509598492146 449060 50 18342739645662426308 5104073 3 18335703797462217643 522135 26 17775287149560814070 542803 24 16343706529779134867 573450 72 16950273005820810641 77779 3 18410295795830107143 90127 26 18340776961345437480 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 282 11.94 1.31 0.82 0.79 0.01 0.01 1.66 0.85 0.76 -0.03 -0.13 -0.01 1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 588.568 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 160.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.08 10 0.16 11 -0.15 12 -0.02 13 -0.07 14 0.16 15 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 3 -0.62 4 0.2 5 0.25 6 -0.11 7 0.18 8 0.07 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 5 1 2 4 5 6 rings 6 3 8 9 10 11 14 rings 14 0 0 0 0 0 0 0 1 1