756756 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 27 28 29 30 17 16 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 7 8 9 10 10 13 13 14 14 15 15 16 16 17 17 19 19 19 18 9 10 12 19 11 11 12 13 8 12 8 10 20 21 9 11 22 23 14 15 16 24 17 25 18 26 18 27 28 29 30 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 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 27 28 29 30 5.8072 -3.4835 0.2197 -0.423 -0.0937 -2.0175 -4.266 -2.7752 -2.3061 -4.847 -0.8567 -0.7321 1.3348 2.0326 1.9982 3.4195 3.3852 4.0958 -0.4924 -4.5381 -4.6762 -5.6887 -5.1883 1.5136 1.4524 3.9601 3.8989 -1.5425 -0.4147 0.054 -0.6112 -2.1402 2.7288 -2.2657 0.0197 1.4053 0.3594 0.2904 -0.9125 -0.9232 -1.1443 1.2495 -0.1326 0.0389 -0.4496 -0.1096 -0.5979 -0.4281 3.6229 0.4367 1.2365 -1.3048 -0.7423 0.2868 -0.5841 0.0259 -0.8461 3.8627 3.0295 4.5586 0.0086 -0.2705 0.4557 -0.4504 0.0532 0.4531 0.3885 0.256 -0.0692 -0.2195 -0.198 0.3386 0.0425 -1.1456 1.2203 -1.1562 1.2097 0.0215 -0.9385 1.448 -0.124 0.3655 -1.2443 -2.0675 2.1501 -2.0894 2.135 -0.7511 -1.8537 -1.0843 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B8C1400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 70.9632 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.442 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10989021 7 18339359772520063785 11045515 52 17967248702141414229 11132069 177 18343867697358433659 11578080 2 17679552723259145924 11680986 33 18122343746808068801 12236239 1 18040436577374403498 12553582 1 18335975432980316243 12788726 201 18115302272258931968 13140716 1 18269843180572312259 13288520 33 18341896277326085990 13583140 156 17769902772627043586 13862211 1 18341891918145615031 14115302 16 17895197752549514554 14386348 63 17489592255448899334 15196674 1 18341894146795382497 15375462 189 18186518808483736394 15536298 74 18200592643445728057 15848700 24 18201432605920332383 1601671 61 18339928104658233817 16752209 62 18335696096564743033 16945 1 18342460327128459449 17357779 13 18200577147346278957 17492 89 17981320415605871823 17804303 29 18201719582918960907 18222031 100 18270952535806369719 19141452 34 17418374735776843631 200 152 17458344126297071178 20028762 73 17844246440207916087 20510252 161 18270963414969268656 20600515 1 18201729482512902172 21029758 27 18335706065526923361 21267235 1 18411144653198422987 22182313 1 18192123058354304037 2297311 6 18272098167198944358 2334 1 17981043330380207657 23366157 5 17900538183678885637 23402539 116 18343297063481822734 23419403 2 15903685361072963785 23557571 272 18201441329268228056 23559900 14 18130795508334308334 25147074 1 18056208101470943433 2748010 2 18196645414356394505 335352 9 18412825798778407989 34934 24 18339638928752225475 350125 39 17620205230134523409 43471831 8 18338515227252083651 465052 167 18263937699272487875 474 4 17460604855875747228 5104073 3 18271529809190906963 59755656 215 18269276764011239990 6442390 28 17408825219185876737 68521 5 18336263453218348884 69090 78 16845286159554678015 7164475 11 18188769423398105108 7364860 26 17984141736319136529 7495541 125 17896612850401217523 77492 1 17967536753055393650 81228 2 18268729228494704401 8863177 126 17753905106108467819 90316 7 18336260146167397105 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 384.75 9.2 2.67 1.02 4.28 2.76 -0.01 -4.72 0.06 -1.63 -0.51 0.69 0.1 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 799.452 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 223.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 23 1 -0.18 10 0.23 11 0.62 12 0.65 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.18 19 0.23 2 -0.33 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.37 4 -0.57 5 -0.24 6 -0.62 7 0.14 8 0.03 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 19 hydrophobe 1 4 acceptor 5 2 7 8 9 10 rings 6 13 14 15 16 17 18 rings 6 5 6 8 9 11 12 rings 19 0 0 0 0 0 0 0 1 1