50935423 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 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 10 11 11 12 12 14 15 16 16 17 12 13 13 15 15 16 17 9 11 12 18 14 15 16 11 13 14 19 20 21 13 22 17 23 24 25 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 8 9 11 12 18 1 1 9 8 15 14 16 2 1 10 11 14 13 19 2 1 12 1 13 8 22 2 1 14 9 10 17 26 7 2 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 -1.7716 -3.6714 -2.1071 1.9864 3.1112 3.2545 -0.8599 0.045 1.0136 -1.3079 -0.8188 -1.0225 -1.9856 0.0363 1.6321 2.1649 0.3009 0.5458 -1.9628 -0.263 -1.6179 -0.6114 0.9633 1.7966 2.7337 1.2635 3.012 0.5537 -0.6251 1.9034 -0.7827 1.1491 -3.7472 1.0878 -0.054 -0.6958 0.3634 1.4261 0.1923 -1.2216 0.1799 -0.2399 -2.5013 1.9693 -1.4403 -0.0571 0.9895 1.5457 -0.1152 -0.2664 -1.1701 -2.8747 0.0223 -0.1954 1.9118 1.3602 1.3119 -1.1722 -0.1265 -0.7036 -0.2412 -0.7579 -1.7527 0.3834 0.3226 -0.2724 1.1445 -1.2503 0.0153 -1.1138 -1.2161 -2.5956 -2.1624 1.3846 1.9576 -2.28 -1.1481 0.3329 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 0309367F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 84.5998 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 16877950472229717000 11578080 2 16958685558158244829 11680611 10 17975127952863518162 12423570 1 13110131785489241781 13140716 1 18340761632944709907 13538477 17 18261672692053935590 14142880 1 17122226939069771233 14787075 74 17486475273476176787 14817 1 13386995470926369342 15076042 46 18259987054560196768 15309172 13 18338249214167486451 15490181 7 18200865176236900117 15490181 8 18044666299563552213 15557651 10 17844553065789359401 15775835 57 18131059416303836984 15852999 172 17679563576714627903 15881359 60 17097461354560751795 16945 1 17560810921882491733 18981168 100 16771556324489834872 20511035 2 17823397341226851322 20645476 183 18188213194688687574 21501502 16 17978234855249318069 22112679 90 17472447785221933047 22344851 341 17909849634068770918 22802520 49 17843979262849233108 2334 1 18125152990347869911 23419403 2 14434831009995592868 23493267 7 17676501535399390833 23526113 38 17631476526079278086 23557571 272 17981331406716715404 23558518 356 17829892036559501225 23559900 14 17975416819710728919 2748010 2 17840868791340049652 305870 269 18053648188497026626 5084963 1 17775573013398145053 54276843 12 17679613243373638276 568465 68 18339933601641288802 7364860 26 17838327480782212103 81228 2 17981888858510883835 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 362.94 4.38 3.11 1.59 0.72 1.86 -0.23 -1.42 -0.44 -1.12 -0.11 0.46 -0.15 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 704.92 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 215.3 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2010.09.21 1 4 2 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.29 10 0.14 12 0.29 13 0.58 14 -0.28 15 0.58 16 0.29 17 -0.01 2 -0.29 26 0.15 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.14 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 7 8 9 10 11 12 13 14 rings 17 4 4 0 1 1 0 0 1 1