15684 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 6 10 5 16 5 6 7 11 12 8 9 13 10 14 10 15 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -1.3005 3.582 -2.9556 -0.8748 -2.3459 -0.3167 -0.0548 1.0614 1.3233 1.8815 -2.5503 -2.8319 -0.475 1.4985 1.9501 -2.7208 2.3434 0.1087 -0.6984 -0.343 -0.5355 0.9253 -1.4714 1.0653 -1.3314 -0.063 -1.4379 0.2856 -2.4665 2.0539 -2.2196 0.0715 0.1005 -0.2705 -0.8369 0.2587 0.4367 0.0993 0.2546 -0.0644 0.0908 -0.0687 1.0243 0.9717 0.3753 -0.1888 0.0889 -1.3829 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003D4400000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.5095 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18409452461943169908 12032990 46 18337683030077622850 12897270 3 18410292518770053863 14325111 11 18337958892101399948 16945 1 18409453608810058042 193761 8 17977386036208920162 21040471 1 17833552297355840928 21501502 16 18192992621558538762 23402539 116 18340759412393954870 23402655 69 18266443340432893981 23552423 10 18117563916201086066 2748010 2 18194408783897700414 29004967 10 18335145322954531843 5084963 1 18202568384278316600 528886 8 18410854378044518187 68250623 7 18122908629285990730 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 203.67 4.13 1.89 0.71 1.69 0.81 -0.03 -0.28 -0.64 -0.8 0.08 -0.18 -0.05 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 403.335 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 123.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 4 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.18 10 0.18 13 0.15 14 0.15 15 0.15 16 0.4 2 -0.18 3 -0.68 4 -0.14 5 0.42 6 0.18 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 3 acceptor 1 3 donor 6 4 6 7 8 9 10 rings 10 0 0 0 0 0 0 0 1 1