64295400 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 32 7 7 7 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 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 4 7 23 7 8 7 9 5 6 18 6 19 20 21 22 10 11 10 12 24 13 14 25 26 27 15 28 16 29 17 30 17 31 32 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 30 31 32 2.9214 0.5855 1.9563 2.8989 4.0864 2.8361 1.7639 -0.4991 0.8298 -0.4371 -1.7672 0.9973 -2.7346 -2.0225 -3.9574 -3.2451 -4.2126 2.3555 4.3191 4.9506 2.8623 2.2255 3.7964 -1.3201 0.4777 2.0546 0.5947 -2.5538 -1.2818 -4.7103 -3.4444 -5.1645 0.2654 0.1303 -1.8429 1.7091 2.5636 2.6621 -0.5213 -0.6511 -2.5638 -2.0167 0.0454 -4.0336 -0.2876 1.0494 0.3836 1.7205 1.3877 1.983 3.3868 2.0926 2.2573 3.5497 -0.2474 -2.6271 -4.5839 -4.3166 -4.3375 -1.0634 1.3206 0.1254 2.5019 1.9104 -0.3371 -0.1634 0.0225 -0.5445 -0.211 0.6129 -0.1508 0.0201 0.2001 0.2085 0.0055 0.3944 -0.9425 0.9395 -0.9568 0.9254 -0.0228 -1.4436 -0.8751 0.241 1.6172 0.502 -0.3304 0.3582 -0.3964 0.3638 1.3659 -1.6829 1.6882 -1.6957 1.653 -0.0338 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03D511E800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.6251 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11725454 13 16952220258325670933 12173636 292 18266458895886269180 12403259 327 15502373465136991357 12553582 1 17689435984073069039 12788726 201 17468750140951076194 13134695 92 17830450583575540135 13140716 1 18334577945032513050 13583140 156 16879055537240079617 13955234 65 18264210219004646107 14123255 52 18410012177770516148 14178000 15 17906449922651400282 14250199 8 18269276768358363279 14787075 74 18126562560323968263 15342168 16 18261118503834350669 15842332 3 17987792991708013127 16945 1 18191871128103882715 1741750 31 18266177417020824784 1813 80 17479461140219978039 18186145 218 18411423899092271548 19765921 60 18272087231600389449 19784866 34 18412262860998251529 204376 136 18335142041478289157 20510252 161 18051980512788745274 20671657 1 18338801104575112270 21041028 32 17471863497876214538 21499 59 18409164441494179317 21524375 3 18342454867845276644 21639500 275 18336256834831598695 22182937 141 18196382639081994816 2255824 54 18268148664912206398 22907989 373 17544483410612808492 23557571 272 17765163048171112548 23558518 356 18044377369030661106 23559900 14 18193831553489581219 25 1 18411422817024146428 2748010 2 18190198921373766150 283562 15 18048876600080368011 3071541 12 18339083679242798638 3091708 16 9189312989395459058 4175511 71 17691976959749739543 474 4 18410571769006530729 526903 126 18199465648295844609 5486654 2 18050007989377089911 6333272 397 18410293657047235089 633830 44 18271814509725057677 7364860 26 18266741285881145006 7615 1 17986659377913468753 77492 1 17914889843074065463 81228 2 17613733925774542546 84936 182 18343017774612057584 9981440 41 18337664329789646530 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 334.91 7.15 3.86 0.89 1.79 3.17 0.01 -7.25 -0.92 -3.7 0.81 0.49 -0.21 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 718.029 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 9 16 14 5 11 6 7 8 15 3 2 12 13 10 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.67 10 -0.15 12 0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 0.1 2 -0.62 20 0.1 21 0.1 22 0.1 23 0.4 24 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 4 0.07 5 -0.2 6 -0.2 7 0.72 8 0.31 9 0.17 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 2 acceptor 4 1 2 3 7 cation 6 11 13 14 15 16 17 rings 6 2 3 7 8 9 10 rings 17 0 0 0 0 0 0 0 1 6