2366465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 11 12 10 8 11 13 9 11 14 8 12 15 10 12 16 9 10 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -4.0811 3.667 0.6739 -1.4633 -1.6952 0.9871 1.9999 -0.2259 -0.3695 0.7863 -2.4369 2.1577 -1.6342 -2.0655 1.0249 2.8497 0.4938 1.3552 -2.6739 1.358 -0.8859 1.3826 -0.7539 0.7716 -0.556 -1.4542 0.324 0.6386 2.3557 -1.828 2.3968 -1.3111 0.0001 -0.0003 -0.0001 -0.0001 -0.0002 0.0003 0.0001 0.0001 0 0.0001 -0.0002 0.0001 -0.0001 -0.0001 0.0003 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00241C0100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.2672 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.902 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18333450945429302613 10980938 120 18411418371754003097 11471102 20 18410569557499299917 12346645 44 18342742909679588665 13380535 76 18335420183750249771 14251717 144 18411975841413628791 14325111 11 18410856589741730752 14897335 6 18411978074564403589 15219456 202 18188204291569882885 15775835 57 18343303694826911940 161256 15 18192435173194440693 16945 1 18338516322457343493 193761 8 17906452130301708512 20645476 183 17750812132305992990 20645477 70 18268986497800483071 20871998 184 17839471325247020950 20871998 22 17766561248498684247 21040471 1 18338799051870485664 21501502 16 18195528091183010273 23235685 24 18409161147133073704 23402539 116 18200304537287432292 23402655 69 18341601591583945701 23463225 33 18334288739341087512 23552423 10 18265897943235142927 241688 4 17185877190639143098 2748010 2 18337683012923926038 3071541 37 18334862684162970702 366044 4 18410011078490646216 449060 62 18341896264456936945 528862 383 18334569110057743290 528886 8 18411132571439302833 53812653 166 18343016735377567520 7364860 26 18270681939934548502 81539 233 18260264135737923271 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 228.86 5.55 1.93 0.6 1.73 1.2 0 -2.79 0 -0.84 0 0.01 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 474.875 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 133.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 16 1 -0.38 10 0.62 11 0.5 12 0.5 13 0.37 14 0.37 15 0.37 16 0.37 2 -0.38 3 -0.57 4 -0.54 5 -0.54 6 -0.54 7 -0.49 8 0.22 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 5 4 5 8 9 11 rings 6 6 7 8 9 10 12 rings 12 0 0 0 0 0 0 0 1 24