4211080 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 16 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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 16 16 17 18 18 19 19 20 20 21 15 16 7 8 5 6 9 15 17 7 22 23 8 24 25 26 27 28 29 10 11 13 30 14 31 13 14 15 32 33 17 18 19 20 34 21 35 21 36 37 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 2 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 2.5846 -6.6713 -3.8741 2.5512 -4.586 -4.5878 -6.0118 -6.0138 -2.4756 -1.7373 -1.762 0.3423 -0.3426 -0.3674 1.7847 4.1046 3.8841 5.3991 5.0005 6.4864 6.292 -4.092 -4.6036 -4.6148 -4.0902 -6.5802 -6.0274 -6.0295 -6.5837 -2.237 -2.2951 0.1884 0.1032 5.5585 4.86 7.4968 7.1497 -1.5779 0.1195 0.0101 1.0008 -0.9827 1.2747 -1.1455 0.9916 -0.0083 1.1122 -1.1481 -0.0458 1.0936 -1.1667 -0.0655 -0.7643 0.6162 -1.3086 1.4805 -0.4313 0.9456 -1.9603 -0.6308 1.8327 1.8913 -1.7939 -1.6055 0.5446 1.925 2.0127 -2.0268 1.9772 -2.073 -2.3824 2.5577 -0.832 1.6125 0.0285 -0.1982 0.0524 -0.002 -0.7639 0.2611 -0.2494 0.7203 0.0435 -0.3876 0.4652 0.0253 -0.3967 0.4563 0.016 0.0074 -0.0079 0.004 -0.0276 -0.0154 -0.0311 -0.7488 -1.8028 -0.683 1.0187 -0.9237 0.746 1.7218 0.7655 -0.7358 0.8218 -0.7425 0.8247 0.0159 -0.0399 -0.0184 -0.0462 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0040418800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.9094 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.594 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17968092067179909832 10299344 5 18342740714840322623 10411042 1 18050005486224033090 10595046 47 18342738507543643563 10906281 52 18263663847171072390 10968037 39 18334576854242383167 11315181 36 18201720665846896321 11524674 6 16056878052907937335 11719270 70 17704071764081693038 12091667 2 18410013239281104835 12107183 9 17550112459127800851 12166972 35 18410576201624400368 12236239 1 18272933816856860103 12403259 415 18260536818948701908 12516196 113 18343581854104876344 13167372 99 18341897342351557024 13288520 33 18343018905016170007 13533116 47 17313375678965700250 13862211 1 18260544515455905314 1420 363 17748830708693198553 14251732 16 18412262869461228275 14251764 18 18411982472452646089 14251764 46 18410291414958086515 14528608 73 18413670231681412774 14933364 13 18413672409076993889 15048467 5 18273497853758994793 15183329 4 18412262822158539827 15196674 1 18410011026613376486 15716309 27 18342175561969546623 17834072 33 18273213109895219374 19141452 34 18408604794286426950 19489759 90 15985107401424333563 200 152 18131349713222533754 20281389 69 18260546718795486924 20645477 70 18342176627559669414 21130935 74 18343581824515248842 21150785 3 18130497596754937989 21236236 1 18409448042949628533 21267235 1 18410016499156176606 21315763 28 18412825780691320090 220451 1 16988843882313289863 221357 26 18411982443137247108 22224240 67 18261388979847559266 23035841 295 18411135835994288291 23402539 116 18343298167546796077 23522609 53 18196680495017168624 23536379 177 18201439168503805563 23559900 14 18339636862329799865 23569943 247 17898567579474378755 23622692 88 16081091493231511038 29717793 49 17917999365136754262 3004659 81 18407760322828670106 335352 9 18408325489159659990 34797466 226 17131840909997630356 3545911 37 18333450941577122158 397830 11 15720538609422494617 4073 2 18114186392933056858 42788 4 18411700984569928032 4325135 7 18412543214798171855 4340502 62 15936408931638984402 4463277 17 18410292506106736957 5104073 3 18335700576732702298 542803 24 18131631179493200240 59755656 215 18261396616104804174 59755656 520 17749385988220794571 9996256 80 18411698776972555685 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 420.19 17.93 1.57 0.71 3.78 0.06 0 -1.02 -0.08 -0.38 0.01 0.33 0.02 -0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 911.756 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 4 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.08 10 -0.15 11 -0.15 12 0.05 13 -0.15 14 -0.15 15 0.33 16 0.04 17 0.23 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 -0.15 3 -0.84 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 0.37 6 0.37 7 0.28 8 0.28 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 2 acceptor 1 3 cation 1 4 acceptor 5 1 4 15 16 17 rings 6 16 17 18 19 20 21 rings 6 2 3 5 6 7 8 rings 6 9 10 11 12 13 14 rings 21 0 0 0 0 0 0 0 1 1