16741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 5 11 4 5 12 13 6 7 14 15 8 16 9 17 10 18 10 19 20 2 1 2 1 1 1 1 2 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 -4.3898 -2.0209 -0.2878 0.8375 -1.6126 1.0821 1.6453 2.1343 2.6975 2.9419 -3.0274 -0.4238 -0.024 -2.3717 -1.4931 0.4629 1.4639 2.325 3.3261 3.7611 1.041 0.1353 -1.5773 -0.6672 -1.2134 0.4751 -0.9579 1.3266 -0.1063 1.0359 0.5083 -1.575 -2.6108 -1.9497 -1.2715 0.713 -1.8434 2.2156 -0.3321 1.6989 0.7223 -0.3836 -0.6618 -0.3016 0.0185 -1.064 0.798 -0.7271 1.1349 0.3723 0.0921 -1.7515 -0.4026 -0.2774 1.1093 -1.9249 1.4013 -1.3211 1.9912 0.6347 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000416500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.4756 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.228 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10149128 111 18272656735916705473 10465860 228 18199475363685629635 11086676 242 17967806116140251828 12138202 97 15912756331917603390 12251169 10 18040152920369488771 12897270 3 13110958755761856155 12932764 1 17385437722056918191 13764800 53 18201170926753987283 14252887 29 12685103570050012709 15775835 57 18410294743631866889 18186145 218 17987808401903088661 20233049 118 18131630075766103848 20281407 28 12613026171944107171 20361792 2 11169916112816981875 20711983 171 18272649099285303678 20767249 442 18131633374548679145 22485316 2 11169914991782843347 230 275 18272092647643781397 23402539 116 17060327522622894984 23402655 69 12175356794042945227 23557571 272 16988276603138224887 276578 36 18411141324614326482 94968 8 8862645907419348129 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 225.24 6.36 1.53 1.07 6.85 0.2 0.06 -3.3 2 -0.04 -0.13 -0.47 -0.05 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 448.981 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 133.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 5 13 12 14 2 4 17 8 11 15 18 6 7 9 3 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.27 10 -0.15 11 0.57 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.55 20 0.15 3 0.14 4 -0.14 5 0.25 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 2 acceptor 6 4 6 7 8 9 10 rings 11 0 0 0 0 0 0 0 1 1