11230748 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 31 8 8 7 6 6 6 6 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 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 19 20 12 30 18 4 6 21 5 11 7 10 8 9 8 19 22 14 15 12 23 13 24 13 25 16 26 17 27 18 28 18 29 20 31 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 3 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 31 5.6138 -6.1631 0.0588 1.4624 2.0879 -0.7621 1.2289 -0.111 -2.1034 3.4891 2.2417 4.2543 3.6327 -2.9081 -2.7613 -4.2461 -4.0974 -4.9388 1.7791 2.2426 -0.3359 -0.6703 4.0057 1.7692 4.2204 -2.5124 -2.2078 -4.8575 -4.5989 5.9827 2.6541 0.8096 0.3464 1.1408 1.0561 -0.2122 0.0308 -1.4238 -1.2777 0.1092 -0.2789 2.2204 0.8894 2.1355 -1.1025 1.4064 -1.0417 1.502 0.2749 -2.7388 -3.846 2.0698 -2.2023 -1.2356 3.1996 3.0495 -2.1064 2.3365 -1.9369 2.4629 1.7096 -4.8281 -0.0009 -0.0009 0 0.0004 -0.0002 0.0002 -0.0001 0.0001 0.0002 -0.001 0.0009 -0.0004 0.0007 0.0006 0.0003 0.0003 -0.0001 -0.0005 -0.0004 0.0008 0.0008 -0.0002 -0.0016 0.0014 0.0011 0.0016 0.0006 0.0007 -0.0001 -0.0005 0.0019 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AB5E1C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 68.225 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.619 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17834395623107492382 10616163 171 18339361976128566927 10693767 8 18059297548530431150 10967382 1 18410575072078870374 11471102 20 18411136926689089188 11578080 2 16952237717014314582 12107183 9 17693664710530925569 12236239 1 17775004579188094713 12592029 89 18410576188833892122 12644460 14 18336267851217192778 12730499 353 18409457994045728339 12788726 201 17274830087066992561 13009979 54 17486215504710559010 13140716 1 18267295607471810400 13533116 47 18343016645816107475 13836976 161 18334297591189712892 138480 1 18050568435048391074 13955234 65 18411699854994004018 14466204 15 18411411809292531728 14790565 3 18337678632448226484 15196674 1 18410575093263569508 15442244 35 18124316000027284849 15536298 74 18341896246981727127 15927050 60 18339359782017872926 17492 89 18339643331104773091 18335252 98 18335422396776927371 18681886 176 18339076111858641440 19591789 44 18267866279497134090 19784866 9 18413387631338842248 200 152 18131068255853038129 20600515 1 15936703592028033173 20645477 70 18201441324493271799 21054139 6 18199456835070627815 21267235 1 18411427223460054005 21421861 104 18043245734856571626 21524375 3 18200316640362561606 21709351 56 18337665412200753525 221490 88 18336554819678984499 23366157 5 18114467747386808642 23402539 116 18272646904393784125 23559900 14 18268423525797445883 239999 70 18201445757279290510 3071541 37 18408046195509292910 335352 9 18410856590717462876 33824 294 18409730642880398282 3421961 26 18266737970198404858 34934 24 18413385441090481711 350125 39 18337109068234450836 3545911 37 18409167718955185093 4072396 5 18336816538180173490 4214541 1 18410856573021050817 42630746 31 18341895177772227846 474 4 18408888468217704336 5104073 3 18263087622222826153 543358 83 18269278975876614401 58051976 378 18413671313981470983 59755656 215 18408888420951731492 6138700 20 18338803321743575102 633830 44 18271524303269673484 7364860 26 18339643335003789646 8272917 22 18411703157850052534 9709674 26 18408046195620426491 9999458 23 18409450310617995004 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 394.87 10.75 2.98 0.6 8.21 2.61 0 -3.68 0 -3.19 0 0 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 873.991 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 210.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.53 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.14 17 -0.14 18 0.54 19 -0.06 2 -0.57 20 -0.18 21 0.4 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.6 30 0.45 31 0.18 4 0.1 5 0.03 6 0.1 7 0.04 8 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 2 acceptor 1 20 hydrophobe 1 3 cation 1 3 donor 6 3 4 5 6 7 8 rings 6 4 5 10 11 12 13 rings 6 9 14 15 16 17 18 rings 20 0 0 0 0 0 0 0 1 11