1530 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 7 7 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 1 1 1 2 2 3 3 4 4 4 5 5 7 7 7 8 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 5 9 11 6 9 6 12 9 25 26 6 8 8 10 12 18 13 14 19 20 21 22 15 23 16 24 17 27 17 28 29 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 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 -2.7071 -3.2666 -1.0085 -5.0061 -1.5239 -1.9006 0.7389 -0.1889 -3.72 2.1556 -2.8452 0.2864 2.84 2.8407 4.2069 4.2077 4.8906 0.1093 -1.8646 -3.3926 -3.3924 0.9925 2.3225 2.3237 -5.2708 -5.7771 4.7389 4.7403 5.9549 0.9881 -1.1677 -2.059 0.4917 0.301 -1.0373 -0.348 0.6902 0.0669 -0.0602 2.428 -1.6632 0.0792 0.0793 0.3571 0.3575 0.4963 1.7323 2.907 2.7223 2.7212 -2.4913 -0.026 -0.0257 1.4715 -0.1685 0.4652 0.4659 0.7128 -0.0003 -0.0003 0.0002 -0.0003 0 0 0.0005 0.0003 -0.0004 0.0003 0.0006 0.0006 -1.2079 1.2082 -1.2083 1.2076 -0.0007 0.0002 0.0007 -0.8987 0.9004 0.0007 -2.1586 2.1592 -0.0004 -0.0004 -2.1491 2.1479 -0.0011 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000005FA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.4336 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.575 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18340486647305614713 10608611 8 18201996672787030680 10646746 165 18342455928871185632 11132069 177 18412826897583231703 11471102 20 16200435788830881952 12173636 292 18339921520029900453 12236239 1 17748825237469229316 12390115 104 18057618572842041745 12403814 3 17458339741378185365 12788726 201 17390805714276726066 12916748 109 18411142432710614136 13140716 1 18193561288382359259 13538477 17 17895756326179135682 13583140 156 16660653980869583097 14739800 52 18192423290070563344 15042514 8 18265055910897915075 15342168 16 15142107537209632142 15375358 24 17917991702672413814 15536298 74 18340487751307180758 16945 1 18410575119334306983 18186145 218 17775570818806786218 200 152 15285352938029932505 20279233 1 17775571961579485614 20510252 161 18272090470048201729 20645477 56 18272090517192302992 20645477 70 16487265331265654620 21065201 7 18342738533503572234 23048698 100 16949999236083968008 23366157 5 17898013421382055082 23402539 116 18340760520411147239 23557571 272 18060425745563495245 23559900 14 18272940418986543950 3268164 11 18271514356194013669 4028521 119 18060419084122220009 4340502 62 16515691009763172595 474 4 16879923091339370700 495365 180 17274813641563635046 4990 188 17704357654041514782 5104073 3 18265902354699261299 5281201 14 17274831233580939344 573450 72 18260256447983762522 69090 78 17560796658190834375 7364860 26 18198903604760292966 77492 1 17676203602519374054 8272917 22 16805597019538584842 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 329.93 9.42 1.6 0.96 1.61 0.07 0 2.7 0 -1.69 0 1.28 0.08 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 736.972 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 174.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 0.05 11 0.26 12 0.16 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.15 2 -0.57 22 0.15 23 0.15 24 0.15 25 0.4 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.57 4 -0.88 5 -0.15 6 0.48 8 -0.15 9 0.27 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 6 1 3 acceptor 1 4 donor 4 1 2 4 9 cation 5 1 2 5 6 9 rings 6 10 13 14 15 16 17 rings 6 3 5 6 7 8 12 rings 17 0 0 0 0 0 0 0 1 3