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-1.3099 1.271 2.199 -1.499 -2.3321 1.8833 1.1947 1.079 -1.9092 -0.6612 -1.8749 0.8344 -2.1617 -0.0938 1.1474 2.5101 2.9282 -0.9602 -1.0168 1.1256 -2.1005 0.7541 2.3798 1.2086 -1.9593 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02AC074C00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.7349 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.839 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 17983025449182488822 10937287 8 18410849945633325159 11059048 146 18342174427998142145 11059845 2 18122310641680440314 11093857 51 17843387506355335891 11477941 20 17408235228412986094 11720765 8 17843969135791454166 12166972 35 12319443403337945465 12655364 74 16669697635970965500 12788726 201 18125134247628367175 13690498 29 17772750717289214590 13726171 33 18411143566635306576 13944108 23 17838056996664209377 14114206 34 17060065809033411481 14114211 80 18272658900875543637 14251757 5 18343586243757034545 14251764 75 18410858720420283345 14347329 18 18412259540782485344 14790565 3 18411703145039205005 14848178 96 18268985389461277231 14910700 183 7922761343041081902 151778 21 18193831553309843167 15238133 3 18199453386143031354 15575132 122 18336543906588844767 15961568 22 16827540325407821336 15968369 153 17686638135006754524 16992727 255 18336841835907085140 18608769 82 18268431416111590395 21033650 10 18045230581685160398 21388113 180 17973156237043046845 21458453 9 11675171439828017326 21859007 373 17624404682571577176 221357 26 17915178146527031126 23569914 152 17628382393512295748 2838139 119 18044375157396985572 4058900 60 18194973950391824315 46194498 28 17058359530074442638 469060 322 16660922300398448071 474 4 17910943657488146983 5252454 2 18336536140849831319 5283173 99 18196937884597115144 57724786 102 18051416171888587473 5895379 119 17972608955250965292 6034566 193 18408603656647575317 6703917 75 17459774668831065074 7288768 16 17894632573624157187 7808743 9 18337387239927324903 7970288 3 9222934968309550925 9849439 229 18338780265583384457 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 577.86 13.92 5.27 1.61 5.62 1.23 -0.32 -18.16 3.86 -3.66 0.37 -0.07 -0.26 -0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1232.556 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.9 Conformer RMSD 7 2010.01.29 1 Diverse Conformer ID List 6 2012.02.08 2 45 24 12 37 16 7 39 43 17 6 27 4 10 40 36 22 19 32 41 23 33 34 31 38 15 28 25 29 18 11 3 9 8 42 5 44 35 21 1 20 30 13 26 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 10 0.37 11 0.1 12 -0.15 13 -0.15 14 -0.14 15 0.14 16 -0.15 17 -0.15 18 -0.18 19 -0.24 2 -0.57 21 0.3 22 -0.15 23 0.18 24 0.71 25 -0.15 26 -0.15 28 0.18 29 -0.15 3 -0.84 4 0.03 40 0.15 41 0.15 44 0.15 45 0.15 5 -0.73 50 0.27 51 0.37 52 0.15 53 0.15 57 0.15 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 27 hydrophobe 1 3 cation 1 4 cation 1 4 donor 1 5 donor 5 4 18 19 20 22 rings 6 11 12 13 14 16 17 rings 6 20 22 25 26 28 29 rings 6 3 6 7 8 9 10 rings 29 0 0 0 0 0 0 0 1 9