14242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 8 10 9 11 8 9 6 7 12 13 8 14 15 9 16 17 18 19 20 21 22 23 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 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 -3.6033 3.6038 -2.5521 2.5512 0 -1.2615 1.2615 -2.519 2.5189 -4.8776 4.8781 0.0034 -0.0033 -1.2871 -1.263 1.2582 1.2919 -5.6527 -4.9678 -5.0129 5.6538 4.9998 4.9812 -0.7186 -0.7185 1.3344 1.3344 0.1336 -0.7271 -0.7271 0.1116 0.1117 -0.0673 -0.0671 0.7729 0.8117 -1.364 -1.3617 -1.3624 -1.3631 -0.8377 0.5565 0.5322 -0.8373 0.5584 0.5308 -0.0267 -0.0043 0.0274 -0.0249 0.0476 0.0305 0.0216 0.0117 -0.0058 -0.0497 -0.0275 0.9397 -0.8155 0.9217 -0.863 -0.8712 0.9133 -0.0796 -0.9441 0.8556 -0.0238 0.862 -0.9381 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000037A200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 10.7478 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18410293613992047466 12162725 195 18410578383198228576 14123238 8 18060137647989872102 14325111 11 18410856555344822282 17802600 8 18410570686627552556 17834072 33 18115030813404229782 17834076 25 14129057011073847383 18522853 276 18272369771618499112 20645477 70 18200879461889587686 20719005 15 18410856559697928770 21119208 17 18413388739250558735 22485316 2 9367347024313344261 23402539 116 18343576348394289191 23402655 69 18340482288166406429 366044 4 18334012800382588339 42788 4 18410855460128194279 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 202.9 9.84 1.02 0.58 0 0.22 0 -0.19 -0.21 0 0 0 -0.01 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 379.172 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 127.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 48 29 49 4 41 22 20 59 54 45 28 25 23 67 9 30 8 31 52 7 65 60 40 21 42 5 46 68 27 6 15 39 13 34 37 14 51 17 66 61 63 35 12 16 69 53 33 32 58 55 50 11 47 64 44 43 56 62 18 19 57 38 2 3 26 10 36 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.43 10 0.28 11 0.28 2 -0.43 3 -0.57 4 -0.57 6 0.06 7 0.06 8 0.66 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 3 acceptor 1 4 acceptor 11 0 0 0 0 0 0 0 1 1