58677310 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 17 7 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 7 11 4 5 6 13 7 14 15 8 16 17 18 19 20 9 21 22 23 10 24 12 25 12 26 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 3 4 5 6 13 3 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 -4.3683 -0.6744 2.264 1.1969 2.5923 3.5141 -0.2182 3.6376 -0.9659 -2.2656 -1.9419 -2.7705 1.881 1.2394 1.4187 1.6792 2.94 3.9888 4.2513 3.2607 3.359 3.727 4.6248 -0.5623 -2.8733 -2.2768 -0.746 -0.6263 0.3762 0.922 -1.1018 1.26 0.5268 -1.6979 1.3427 0.9501 -0.9757 -0.2301 0.4478 2.0189 0.5917 -1.7011 -1.2085 1.1817 0.9846 2.312 -1.5511 -2.7745 -1.2569 2.2603 1.5719 -1.9063 -0.5166 0.9694 -0.1978 0.7786 0.1006 -0.1138 0.4311 -0.8328 -0.4025 -0.7029 0.6549 -0.1682 -1.2245 0.8124 1.8019 0.0107 1.1354 0.8701 -0.8739 -0.2852 -1.881 -0.6541 -0.6676 -0.8169 -1.3548 1.1032 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037F583E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.2068 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11769659 78 17632285831009141287 12032990 46 18261395581064788483 12251169 10 11239994559843794786 12897270 3 18186523202498952480 12932764 1 16988553623996635264 13296908 3 18343301435932434180 14251717 144 18272086106314098870 14325111 11 18334572425793698597 15219456 202 18409730659938818176 15477762 27 18341611550958808132 16945 1 17167581587804448617 18186145 218 18114177489011885389 19422 9 18202569457888317121 200 152 18131912654686149736 20201158 50 18409167744408308976 20279233 1 18334296500162375090 20281475 54 18202282528477291815 20361792 2 16845568699709554096 20645476 183 15864075390057578875 20645477 70 18342455932712693382 20671657 53 18269000787098569878 20871999 31 17968383350890870204 21293036 1 17821720676389285653 21501502 16 18341901740313593968 22169311 14 10159703503470451972 22485316 2 18131346444910586205 22802520 49 18260556588761734352 23402539 116 17750502048246103176 23403322 49 18126007066312810886 23557571 272 17532947209901654210 23559900 14 18333446565148028296 2748010 2 17462564232698243377 369184 2 10159696889189128505 4990 188 18261666043645112319 58051976 378 18336267946244536692 581208 293 18342735260622090866 8030462 33 17022903406767365936 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 243.84 7.16 1.59 0.92 0.54 0.17 0.03 2.28 -1.89 -1.05 -0.2 0.06 0.07 0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 477.373 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 148.3 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 22 14 18 30 7 16 27 24 19 4 29 20 6 21 8 25 28 2 15 10 26 23 3 17 5 11 13 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.18 10 -0.15 11 0.16 12 0.18 2 -0.62 24 0.15 25 0.15 26 0.15 4 0.14 7 0.17 9 -0.15 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 4 1 2 acceptor 1 6 hydrophobe 1 8 hydrophobe 6 2 7 9 10 11 12 rings 12 1 0 1 0 0 0 0 1 2