98527 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 35 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 11 13 13 13 14 14 14 12 7 13 10 14 8 21 22 6 7 9 8 15 16 11 17 18 10 19 12 12 20 23 24 25 26 27 28 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 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 3.5303 -1.6027 2.6493 -4.1874 -0.7502 -2.112 -0.555 -2.8885 0.3331 1.6118 0.7237 1.807 -1.9022 3.3427 -2.0139 -2.7013 -2.3196 -3.0065 0.1868 0.8646 -4.094 -4.7309 -1.199 -2.9131 -1.8579 3.6707 2.7008 4.224 -1.3547 -1.9546 1.5578 1.7812 0.2679 0.7922 -1.0834 1.2622 1.1464 0.6736 -1.5561 -0.6776 -2.6009 1.7458 1.6295 0.0457 2.0367 0.4313 2.2017 -2.6114 2.5576 1.0706 -3.4235 -3.0125 -1.9074 0.7923 2.2695 2.3633 -0.8059 -0.0908 -0.1173 -0.3936 0.1903 0.5068 -0.0955 -0.7286 0.1809 -0.1145 -0.3907 -0.4002 1.1446 1.1144 1.2123 1.0511 -1.256 -1.4338 0.3993 -0.6129 0.2603 0.0948 1.308 1.0803 1.9904 1.5395 1.8299 0.9202 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000180DF00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.2737 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18118118066072128783 10608611 8 18412544348812176800 11680986 33 18342460339886858138 12423570 1 17910118241428964170 12532896 13 18334568041090856403 12730499 353 17899414191539473469 13140716 1 18413114956887472594 13380535 21 18339657723112264428 13380535 76 18412535522522358845 14115302 16 18117014216506480126 14648413 74 18413111667058438114 14897335 6 18343012311476778388 14911166 2 18268436732937627118 14993402 34 18195815067917693350 15219456 202 18342460374009200170 15279308 100 18336551529659715148 16945 1 18198072382432437166 18186145 218 18339074874691730349 18380122 1 18053674843206633298 20511035 2 18413112779338995094 20588541 1 18195257624144143494 20715346 28 18342183314285263098 21029758 11 18057042394277876996 21501502 16 18411982498338708894 21524375 3 18264773155972808439 22182313 1 18271256022543181182 2334 1 18268998742319635950 23402539 116 17698159544024582086 23402655 69 18052531081032304717 23559900 14 18340779135649020142 25 1 18193557762082385813 2748010 2 18342186608493608742 3071541 236 18188477081974722699 81228 2 18043817695962791243 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 277.34 5.88 2.62 0.96 0.74 0.89 0.14 -2.39 -0.71 0.48 0.57 -0.11 0.08 1.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 549.911 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 170.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 14 17 4 16 10 15 9 13 7 12 6 5 11 1 3 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.11 10 0.08 11 -0.15 12 0.11 13 0.28 14 0.28 19 0.15 2 -0.36 20 0.15 21 0.36 22 0.36 3 -0.36 4 -0.99 5 -0.14 6 0.14 7 0.08 8 0.27 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 5 7 9 10 11 12 rings 14 0 0 0 0 0 0 0 1 1