159961 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 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 18 11 24 12 25 16 29 16 10 13 15 14 15 13 18 17 18 17 27 28 11 19 20 12 21 16 22 14 17 23 26 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 11 1 12 10 21 2 1 12 2 16 11 22 2 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 -1.8234 -3.1918 -4.436 -4.8755 0.5638 2.2955 1.4406 3.7265 4.8668 -0.7771 -1.8058 -3.2225 1.5124 2.5895 1.0621 -4.2528 3.7281 2.5995 -1.048 -0.7042 -1.472 -3.5739 0.499 -2.331 -2.835 2.6337 5.682 4.8706 -5.1101 1.4761 -1.4369 1.0725 -1.1446 0.5996 1.8531 -1.6098 -1.4703 0.6146 0.2544 0.2109 -0.1394 -0.2718 0.5282 1.8585 -0.1541 -0.1187 -2.1223 1.0207 -0.7065 -0.5291 0.565 2.7407 1.3772 -2.0551 -3.203 0.1216 1.6233 1.0563 0.568 -1.1457 1.1032 0.9119 -0.7529 -0.1949 -0.2718 0.5716 0.8538 -1.2287 -0.0897 -0.5646 -0.3382 0.0081 -0.6558 0.5515 0.4782 0.1962 -1.9652 -1.7494 0.6497 -1.3266 -0.9287 1.391 -0.4852 0.2841 1.1921 0.7847 1.8155 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000270D900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.9303 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.728 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 11383833732205323035 11543360 7 9367339311174592333 11796584 16 15937233513788501762 12251169 10 18342176665538706573 12596602 18 17846501456307585715 12892183 10 18272088266592757201 13296908 3 17240197742502544053 13675066 3 18408887317641131661 14252887 29 18333730187418463498 14386348 63 17167863067118246707 14911166 2 9871466556588385472 15375462 189 18272089439493147809 15475509 84 17771906022298493120 16752209 62 13767915845820871853 1813 80 17458352900772956100 19050596 39 18342739654262916821 19862831 5 11530484410810137797 200 152 18270664442495936149 20281475 54 17968101888793727991 20432913 95 18186805777055908379 20559304 39 18341337738177607196 20645477 70 18187631531810911511 20671657 53 15430038746770717148 20871998 22 18265616490028668174 21065198 48 18273215279170241075 21065199 12 18340488872314341353 21501925 9 18334855004687644292 21637258 2 15068884362199124744 2255824 54 18263088871557558204 231179 274 13039185892364983542 23402539 116 12973874897222002926 23557571 272 14996549686482446711 26918003 58 18260265265810103337 2748010 2 17977923723966404132 42 15 18334861601973591257 4990 188 10665229233053600936 5104073 3 18339640036225878809 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 322.05 9.39 1.85 1.01 5.32 0.2 -0.06 1.82 3.62 -1.02 -0.03 0.6 -0.03 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 688.865 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 175.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 32 36 40 31 43 14 26 28 23 33 22 41 27 12 6 24 35 20 42 19 37 34 7 11 39 5 10 29 25 16 9 13 4 30 21 18 15 8 2 38 17 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.68 10 0.26 11 0.28 12 0.34 13 0.11 14 0.23 15 0.04 16 0.66 17 0.41 18 0.47 2 -0.68 23 0.15 24 0.4 25 0.4 26 0.15 27 0.4 28 0.4 29 0.5 3 -0.65 4 -0.57 5 0.05 6 -0.57 7 -0.57 8 -0.62 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 9 cation 1 9 donor 3 3 4 16 anion 3 5 6 15 cation 3 5 7 13 cation 3 7 8 18 cation 5 5 6 13 14 15 rings 6 7 8 13 14 17 18 rings 18 2 2 0 0 0 0 0 1 3