234234 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 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 14 14 15 16 16 17 13 15 9 10 11 7 8 11 11 12 26 9 18 19 10 20 21 22 23 24 25 13 14 16 15 27 17 17 28 29 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 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 1.7043 3.9193 -4.7941 -0.5835 -2.2034 0.0658 -2.6524 -3.2897 -3.7317 -4.317 -0.8697 1.4429 2.2873 1.945 3.296 3.6382 4.1425 -3.0539 -1.8319 -2.9078 -3.753 -3.3189 -4.1536 -5.1735 -3.8962 -0.2456 1.3259 4.3113 5.1974 -3.0657 2.6623 -0.2197 1.6649 0.1417 -0.4972 -1.1861 1.076 -1.0639 1.1026 0.5236 -0.3593 -1.4667 0.9174 1.087 -1.2968 -0.0201 -1.6878 -1.7874 2.0837 0.714 -0.6628 -2.0497 1.7194 1.5228 -1.4558 1.8056 -2.1491 0.0972 0.4219 -0.672 -0.6786 1.026 0.3922 0.4863 -0.0521 0.6972 -1.1228 -0.4234 0.6552 0.1811 0.1257 -0.0657 -0.3688 -0.1776 -0.4247 0.8357 -0.4477 0.8849 1.6228 -2.0564 -1.3428 -0.1341 -1.3446 0.6053 -0.0759 -0.2256 -0.6595 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000392FA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.2401 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18272932717683466423 11471102 20 18335141964690844358 11543360 7 18410291436702032825 12707595 3 16630520752260741041 12788726 201 17488755475835082465 13167823 11 18342457023950657175 13583140 156 16660921222435295640 14251717 144 18409448085698438622 14252887 29 11743840248913797566 14415576 193 18334298677689799116 14576447 43 18271798051610878207 15442244 35 17978794515041415530 17834072 33 18412543232305062607 17959699 21 18333448725158278421 18186145 218 17530685398508587483 18681886 176 18343858923225817666 18915474 69 18202843257632012415 19862831 5 18342458136157126687 200 152 18343300349089469434 20281475 54 18201998785858017403 20645477 70 18411139099884902054 21054139 6 18341884238533080438 21267235 1 18342466919323445271 21499 59 18262521510651156766 21709351 56 18409727335860803012 221490 88 18337120037485791010 2255824 54 18408888404310289522 23402539 116 18343299262937438852 23402655 69 18411141303276757004 23557571 272 16987720095788839272 23559900 14 18342451504996887634 23598291 2 18200888257364930832 2871803 45 18412262818074692478 3004659 81 18341890745139209471 3060560 45 18408610240990689238 3082319 5 18412544305920331299 474 4 18260551168777017108 4921388 177 17313391166681137779 5104073 3 18409169917424391265 543358 83 18339082558066060082 57096353 35 18271529787774124596 58051976 100 18410575042193571071 58051976 378 18413109442181099766 603831 33 18201432597298827199 633830 44 18187085048376837794 67856867 119 18411410735597719072 77779 3 18410293610045103495 9709674 26 18339368465518235019 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 331.89 9.49 2.55 0.9 5.6 0.62 -0.04 -2.25 -2.76 -2.63 0.02 0.45 -0.08 -0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 674.295 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 193.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 13 24 22 4 17 23 21 11 9 8 18 16 5 10 14 15 19 20 2 7 6 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 21 1 -0.18 10 0.28 11 0.69 12 0.12 13 0.18 14 -0.15 15 0.18 16 -0.15 17 -0.15 2 -0.18 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.56 4 -0.57 5 -0.66 6 -0.55 7 0.3 8 0.3 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 3 acceptor 1 4 acceptor 1 6 donor 6 12 13 14 15 16 17 rings 6 3 5 7 8 9 10 rings 17 0 0 0 0 0 0 0 1 2