53223331 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 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 8 9 9 10 10 11 12 12 13 14 14 15 15 16 18 18 18 8 11 18 17 28 17 7 16 7 8 10 9 11 14 17 12 19 13 13 20 21 15 22 16 23 24 25 26 27 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 2 1 1 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 0.8526 3.4994 -2.544 -0.4118 -1.4975 0.275 -1.1231 1.2246 -1.9808 0.6719 2.5711 2.0184 2.9681 -3.3082 -3.7313 -2.7953 -1.5466 4.8576 -0.0557 2.3265 3.9959 -4.0327 -4.7604 -3.0744 5.4575 4.9985 5.2267 -2.2428 0.6374 0.2103 -2.72 -2.2252 1.8738 0.3515 0.5771 0.3906 -0.4593 0.0943 0.1725 -0.1238 -0.0847 -0.1446 1.178 2.1412 -1.8474 -0.0218 0.0604 -0.3241 -0.2631 -0.905 1.4473 3.1875 0.0452 -1.0312 0.7518 -3.6521 -1.7817 -1.2199 0.1087 -0.5037 0.2857 0.5046 0.2077 -0.5163 -0.1242 1.817 -0.2251 2.1081 1.0871 -0.3934 -0.3235 0.0174 -0.1992 -0.8494 2.6245 3.1303 1.3841 -0.6721 -0.532 0.0849 -1.7629 -0.4481 -0.1675 0.0557 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032C1FA300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.9398 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 70 18342179938615289118 11543360 7 18339374062493176484 12202030 40 17346036812948506983 12236239 1 17894346661692859257 124424 183 17418094291449319622 12491281 212 18260835873358079456 12500047 106 18342173336986511878 12553582 1 18047747393402252515 13464514 151 17129308550088009737 13538477 17 18187635933988638371 14993402 34 18260544507040096165 15219456 202 17275092959849370568 15279307 12 18113892732569553515 15342168 16 15575296357724601358 15669948 3 18334851736222683371 15775835 57 17748829596291647572 16752209 62 18336813286816421279 16945 1 18410845564792537377 18186145 218 17632007564088235665 18534176 82 18202290194709111069 19049666 15 17703508800736401986 19422 9 17822285764819747826 19868273 293 18408601457049040289 20645476 183 18040715870460319971 20871999 31 18340208582500567622 22112679 90 17895738673742022080 23175994 123 16845303734792734120 23402539 116 18272083868783843997 23493267 7 18407764728684744987 23526113 38 17489034751519245374 23557571 272 18198051684958749024 23559900 14 18202283589903763700 23598291 2 17749658610921306602 2748010 2 17981870141448985707 298252 57 18261401000706841744 3286 77 16271646818586301423 34934 24 17748825202719607884 474 4 17241618401847161852 53748568 43 17821727247425543530 6049 1 17845370110324007472 633830 44 17631434710130510457 77492 1 17822281379695003249 81228 2 18198045079694614867 8272917 22 16734383794939079265 84936 31 15502946194635792618 90525 40 18260830380131779023 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 340.57 6.7 1.92 1.43 3.66 1.02 -0.47 -1.07 1.79 -2.48 0.12 1.47 -0.1 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 745.191 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 185.6 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 4 5 12 6 9 10 3 7 8 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.19 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.16 17 0.63 18 0.28 19 0.15 2 -0.36 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 28 0.5 3 -0.65 4 -0.57 5 -0.62 7 0.31 8 0.19 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 17 anion 6 5 7 9 14 15 16 rings 6 6 8 10 11 12 13 rings 18 0 0 0 0 0 0 0 1 1