29168725 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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 4 -1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 8 10 10 12 12 13 13 15 16 16 17 17 18 19 19 20 20 21 11 15 21 9 14 7 9 11 11 14 12 13 9 10 14 15 22 16 23 17 24 19 18 25 18 26 27 20 28 21 29 30 2 1 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 8 9 14 10 15 22 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 -2.9041 2.6285 0.6213 1.6815 -1.0574 -0.5033 -2.0588 1.2676 0.2707 2.5514 -1.4186 -1.9801 -3.1052 0.7557 3.0326 -2.9479 -4.073 -3.9942 3.9138 4.0608 3.2587 3.3481 -1.1767 -3.172 -2.8879 -4.8855 -4.7474 4.3939 4.674 3.0379 2.4574 -1.3279 -0.8953 3.5479 0.6423 2.997 -0.3959 1.3375 0.2332 0.9561 1.9923 -1.5002 -0.2937 2.7468 -0.4304 -2.5025 -1.296 -2.4004 -1.0142 -2.3566 -2.4975 1.6912 -1.5902 0.5497 -3.3613 -1.2188 -3.1811 -0.5386 -3.1255 -3.3209 -1.0194 -0.9934 0.5714 0.322 -0.0253 -0.0669 0.0464 0.0914 0.2289 -0.0459 -0.3142 -0.8022 0.9631 0.1048 -0.0564 -0.7341 1.0311 0.1827 0.8238 0.4004 -0.7082 -0.1261 -1.5289 1.6456 -1.3961 1.7478 0.2362 1.6677 0.8475 -1.3716 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01BD145500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.5726 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.461 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18050286169638701860 1100329 8 15818756419720898190 11578080 2 17630583808684978857 11680986 33 18340190938733471081 12035758 1 18268156353599739041 12107183 9 18270134430979238347 12363563 72 18407763633594905890 12403259 327 16056882472213454459 12553582 1 18412547638852292238 12714826 92 18260836942730953223 12839892 36 17764850773889158792 13083527 12 18195225931580102330 13140716 1 18339642222654648616 13149001 5 18119220936148682997 13533116 47 18055637476390670811 138480 1 14807977523653494088 14787075 74 18187649154452006322 14790565 3 17617384316921379996 14844126 61 18120077408546502354 14863182 85 17613443663120430781 15042514 8 18121502353824186754 15442244 35 18341338876607353521 17492 89 18263646178193458362 17818456 19 17845395309456218177 1813 80 18338530702097930679 19141452 34 18272373040552828427 19591789 44 17187291162423514769 20291156 8 18410295804604924418 20645477 70 18048300426333676823 21285901 2 17535721304099135719 21452121 199 18336255821430456312 221490 88 18335984246063179944 2255824 54 17978797027534155380 23184049 29 18410009914496441262 23557571 272 18270397179613662058 23559900 14 18195799679709027290 2748010 2 18339067229370400852 3084891 72 17762609599545183333 3091708 16 9065995085070285952 3421961 26 18266462186063482323 54173680 148 18266177227820834576 6992083 37 18200333038579281729 7097593 13 18199758101409216035 7364860 26 18124879207547018008 9709674 26 17911232820118636254 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.45 7.63 4.05 0.95 1.43 2.15 -0.03 -6.59 0.72 -0.45 -0.47 -0.33 -0.23 0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 890.59 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 5 6 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.38 10 -0.11 11 0.65 12 -0.15 13 -0.15 14 0.3 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.01 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 -0.57 30 0.15 4 -0.86 5 -0.24 6 -0.66 7 0.12 8 0.03 9 0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 2 15 19 20 21 rings 6 5 6 8 9 11 14 rings 6 7 12 13 16 17 18 rings 21 0 0 0 1 1 0 0 1 1