11957428 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 8 8 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 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 6 25 11 4 5 12 13 6 14 15 7 16 17 9 18 8 19 20 21 22 23 10 24 11 26 27 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 6 1 9 4 18 2 1 9 6 24 10 26 11 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 -1.3693 -3.7978 1.3155 0.6387 2.7901 -0.8463 3.4619 4.94 -1.6445 -2.3695 -3.119 1.2352 0.7959 1.1625 0.7462 2.8711 3.3287 -0.9471 2.9655 3.3553 5.0812 5.4692 5.4013 -1.619 -0.8721 -2.4272 -3.0349 2.807 -2.3142 0.1779 1.5081 0.1252 1.5456 -1.2097 -1.1881 0.4567 -0.4381 -1.4703 0.0008 -0.6489 2.3299 1.7103 0.3176 0.9354 1.494 -2.0181 -1.4288 -0.9974 -0.4112 -2.1519 0.4245 3.5009 -0.4405 -1.4414 -0.109 0.1637 0.2699 -0.0734 -0.1418 0.3112 0.1825 -0.1765 -0.3501 0.3323 -0.4088 1.3495 -0.2279 0.4316 -1.1477 -1.2188 0.3656 1.4019 -0.3664 1.2511 -1.2452 0.3846 0.0605 -1.4372 0.3569 1.4141 -1.5079 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B674B400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 3.7065 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10149128 76 8862673403504409121 11127187 94 18261667091332146837 12500047 106 18049997793087799180 12757275 245 18338518543187674054 14251710 61 18413109463650836846 14252887 29 18194679499944372833 18342897 69 18337387149949016802 20281475 54 18411986896321968401 20645477 70 17903061571987381119 20671657 53 18336549429426027581 20724930 33 18411700975985404660 20871998 184 18130785624944510812 20871998 22 18267581484647912289 21061003 4 16917061149070774640 21499 59 9150910342803888843 23403322 49 18408882931999851334 23500284 5 18412829083747985315 27216 239 10519694618416050167 3086196 2 18341326713012187720 4416823 128 18411699919444587811 449060 23 18335421253186446498 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 214.64 7.94 2.48 0.67 6.8 0.62 0 -6.9 -0.32 -2.33 -0.03 -0.03 -0.02 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 392.407 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 136.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 62 81 25 104 4 66 85 98 5 91 7 106 54 23 99 19 15 103 57 6 78 47 2 63 89 107 18 14 96 28 44 68 95 42 76 56 72 36 70 60 11 77 49 55 61 38 65 73 52 10 90 51 100 17 67 86 35 92 59 97 34 32 24 80 79 16 64 75 45 50 82 8 83 88 41 33 69 94 48 9 21 87 12 84 37 26 71 53 101 30 31 39 43 93 29 102 105 74 3 58 40 20 27 46 13 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.68 10 -0.14 11 0.5 2 -0.57 24 0.15 25 0.4 26 0.15 27 0.06 6 0.42 9 -0.29 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 5 1 1 acceptor 1 1 donor 1 2 acceptor 1 8 hydrophobe 4 3 4 5 7 hydrophobe 11 1 1 0 1 1 0 0 1 1