54692859 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 8 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 14 16 16 17 18 19 19 19 20 21 21 21 14 35 15 36 12 20 7 8 12 17 20 34 9 22 23 10 13 11 24 25 14 16 19 26 27 15 17 28 15 18 29 18 30 31 32 33 21 37 38 39 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 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 29 30 31 32 33 34 35 36 37 38 39 -1.5631 -3.9856 -3.9134 4.9251 -1.5885 3.3055 -1.5796 -0.3411 -1.3455 -0.3431 -1.3628 -2.8162 0.8902 -1.6231 -2.7817 0.8778 2.0947 2.0889 -1.1872 4.6019 5.6468 -0.8502 -2.549 -0.3995 -2.1301 -0.5607 -2.3113 0.9473 0.9053 2.9768 -0.2333 -1.2012 -1.9933 3.2272 -2.4749 -4.6927 5.4789 5.5945 6.6424 -3.5992 -2.3005 0.3357 -1.1568 0.464 0.4816 1.8773 -0.2034 2.7914 -1.5637 4.274 -0.1926 0.4656 -2.2663 -1.634 -2.2223 -0.201 -1.5439 5.1618 -0.0151 1.0474 2.0489 2.1345 2.5619 2.6034 4.4814 4.5218 1.512 -3.2736 -2.1287 4.96 6.2163 4.9991 1.4624 -3.9361 -1.6627 1.8878 1.3974 0.6351 0.5989 0.1479 -0.5385 0.2511 -0.4678 -0.2498 -0.8382 -0.2361 0.3598 0.1211 -0.0194 -0.3504 -0.3558 0.2468 0.0281 0.3499 -0.1257 0.227 1.2028 -0.06 -0.2916 -1.6381 -1.2829 0.8612 1.1047 -0.737 -0.5099 -0.6399 0.6274 0.4216 1.7004 0.91 1.9253 -0.5107 0.6455 -0.0512 0.3878 -1.3263 -0.1053 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03428BFB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 52.171 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.622 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18121500416762917686 10937287 8 17907018370195297592 10967382 1 18407757023866921679 1100329 8 18338242660548987889 11680986 33 17687461686802204627 12107183 9 17758387484312555850 12173636 292 18266740177658107828 12293681 160 18265029398259417333 12390115 104 18125735495451504764 12788726 201 18267009588377710369 12954195 1 18340217276168600126 13027679 85 18337953523276138093 13140716 1 18264497345678029624 13540713 4 17395001502636286499 138480 1 15960616518043726144 13965767 371 17320990733016852812 14178342 30 17545017326592466339 14790565 3 18194688060036486281 15196674 1 18334010605743996662 16945 1 18408325458251019311 20510252 161 18339641135890564545 21029758 11 18338229487788949439 21267235 1 18189060948092626618 21304253 13 18269000946007033289 22182937 141 18196937669348051544 2297311 6 18339374062334856102 23402539 116 18411974797346510846 23419403 2 17324329275304044799 23557571 272 18339089284370208174 23558518 356 18118976797058658890 23559900 14 17978504561662034408 23845131 108 17688038513869358481 2748010 2 18049714419413491599 283562 15 18409164389822559953 3091708 16 9204214687534603568 474 4 17258772621122648081 5104073 3 18334292080815465290 532947 4 17764580315076605685 7364860 26 17690565603689731933 9709674 26 18411422804535429326 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 398.73 7.88 5.2 0.78 12.46 6.81 0.04 -0.25 -0.63 -5.69 1.99 -0.21 0.37 -0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 839.576 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 223.5 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 7 8 5 6 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.53 10 0.03 12 0.62 13 -0.15 14 0.05 15 0.09 16 -0.15 17 0.12 18 -0.15 2 -0.53 20 0.57 21 0.06 28 0.15 29 0.15 3 -0.57 30 0.15 34 0.37 35 0.45 36 0.45 4 -0.57 5 -0.48 6 -0.55 7 0.3 8 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 19 hydrophobe 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 donor 6 5 8 10 12 14 15 rings 6 8 10 13 16 17 18 rings 21 0 0 0 0 0 0 0 1 69