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1.6042 1.5648 0.9026 -0.6688 -0.9817 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000310000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.999 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.229 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 17775565360547080363 10411042 1 17841143665902573207 10669705 176 18272655623989440390 11007060 377 18339922730984182306 11135609 187 18187362121613924954 11135926 11 18131354072846837599 11181472 205 18261674754318804064 11315181 36 18342741827521578707 11456790 92 13479126913978999444 11578821 258 18260551152025456044 12082328 90 17313105250032814779 12838862 33 18059844062107603402 13668630 136 13183021809415380272 13782708 43 12535340190641986302 13811026 1 17275097345696528960 14251764 18 18060139839087993890 14849402 71 12974473062024352214 15183329 4 18201717345441628650 15276724 80 18113613479066926540 15461852 350 17846775234723754029 1577012 14 18335417968259385546 16994733 274 17968090911237393952 17093844 174 17821730537692102947 1754908 1 12829207802534962340 1754911 235 18411423926070182052 1818759 1 9367350354126620624 18681886 176 18131060562981010170 195137 175 18408324389373634388 21267235 1 18059856216490803491 21709351 56 18342734135446251761 21756936 100 17748828522971836499 22899556 105 17762349406131496607 23559900 14 17632006520226430323 23576562 1 18269267031662742076 335352 9 18131348614095956425 4073 2 18335709351525837778 4093350 32 16153699896257585888 4169191 19 18343587317566735050 44389302 135 9799152699792294588 44802255 64 18410286991986304423 4616759 239 12973885888602899029 5104073 3 11531026452921148260 5265222 85 17845372318734061494 58083652 198 12107794055021314542 59755656 215 18059853926750813318 6201320 215 17531793642475660412 6201320 82 18191874426855843661 6328613 192 18409449202374215320 9953998 17 14273454769300883053 999808 66 10087633819231591037 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 624.22 25.24 2.2 1.67 66.67 0.03 -0.01 12.07 -10.36 -2.81 -0.68 -2.43 0.36 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1300.729 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 351.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 13 10 15 4 16 8 14 9 12 5 2 11 3 7 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.68 16 0.28 2 -0.68 26 0.28 29 0.06 3 -0.57 30 0.57 31 0.36 32 0.66 4 -0.65 5 -0.57 6 -0.73 65 0.4 69 0.4 72 0.37 75 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 4 5 32 anion 5 7 8 12 17 18 rings 6 11 13 20 23 25 26 rings 6 7 8 9 10 14 15 rings 6 9 10 11 13 16 19 rings 32 10 10 0 0 0 0 0 1 2