6934071 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 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 15 16 15 6 15 14 5 6 14 17 7 8 9 10 18 11 19 13 20 12 21 12 22 23 16 24 16 25 1 2 1 3 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 4 5 6 14 17 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 2.8766 1.3397 -0.2691 -0.277 -1.4505 1.0639 -1.9588 -2.0392 1.8388 -3.0559 -3.1363 -3.6446 3.0477 -0.2617 2.5227 3.4036 -0.3983 -1.5095 -1.6589 1.5516 -3.4513 -3.592 -4.498 3.7111 4.3444 -1.4904 -0.1672 3.3345 1.0927 0.216 0.3542 -0.6119 0.2236 0.2959 -1.4321 -0.5965 -1.4243 -0.3811 2.3551 -0.8173 -0.9512 1.4375 -0.6294 0.8384 0.7436 -2.0772 -0.5946 -2.0639 -0.4643 -1.4817 -2.3093 -0.6956 -0.8249 0.5933 0.3116 0.5009 1.3126 -0.9529 1.6241 1.0491 -1.2163 -0.2153 1.5068 -0.202 -0.7715 0.2896 1.6322 2.3021 -1.7634 2.5679 1.8282 -2.2023 -0.421 2.3625 0.1883 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0069CE3700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.0383 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11582403 64 15821197572206792408 12202030 40 17845375440679121246 12251169 10 15769779060887937251 12363563 72 18335693962066522659 12532896 13 17762323722216639557 12553582 1 18261969491252678851 12707595 3 18187649166851689563 12714826 92 17770242478264002982 13296908 3 18411129255856419139 13681431 1 18337675346455165141 14004458 79 18116425955836373949 14115302 16 17240751861776448683 15501101 241 17632295700585329586 15775835 57 8214151745806543731 16945 1 18116430345340065744 1813 80 18341066171589890229 18186145 218 11386361521826408098 20361792 2 18410575110680802539 20653085 51 13912608234039836695 20671657 53 18334291006862293353 20711985 344 18264487278364702873 22445834 79 16271927125073509623 23419403 2 13746444685337024660 23557571 272 18340200779062416540 23559900 14 17897138313800997400 25 1 11530751553554802282 2748010 2 17558823997408329372 276578 36 10375879596982876316 305870 269 10303545982444893293 3082319 5 15791729711035504211 576247 118 18265354896154773121 5845 1 9184805996622754945 5902787 121 18188204428739739619 6442390 28 17406002755678657401 7097593 13 15913338965437486698 7364860 26 18048034370047030553 7832392 63 14635691026513016471 81228 2 18266176132588746297 84936 31 17984701392011536105 88987 49 18045782278460243388 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 321.18 6.05 2.18 1.77 0.47 1.77 0.15 -4.28 -0.15 0.17 1.17 -0.8 -0.36 1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 682.063 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 177.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 5 4 12 6 9 11 3 8 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.36 15 0.49 16 -0.15 18 0.15 19 0.15 2 -0.62 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.56 4 0.49 5 -0.14 6 0.17 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 6 2 6 9 13 15 16 rings 6 5 7 8 10 11 12 rings 16 1 1 0 0 0 0 0 1 2