644417 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 12 13 13 14 14 15 15 15 16 16 17 19 19 20 20 21 21 22 22 23 23 23 24 25 26 26 26 27 27 27 11 15 13 23 22 26 18 9 10 11 11 12 10 17 18 19 37 13 28 29 12 14 30 31 16 32 18 33 34 17 35 36 20 21 24 38 25 39 24 25 40 41 42 43 44 27 45 46 47 48 49 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 -2.7866 -2.3772 5.402 0.0701 -3.1347 -1.925 -3.1136 0.7534 -3.9276 -2.791 -2.5921 -2.0396 -3.0762 -1.544 -1.249 -1.8458 -2.6117 -0.0743 1.9364 2.3865 2.6515 4.2665 -1.5771 3.5515 3.8164 5.4805 6.3507 -4.5375 -4.6228 -3.7267 -2.3557 -0.949 -1.2218 -1.219 -1.4881 -2.8534 0.4963 1.8904 2.3111 -2.2007 -0.8224 -1.0669 3.8827 4.3688 5.9196 4.4948 6.4418 5.9314 7.3519 -2.7079 1.3361 0.7618 -2.7332 -0.0096 -0.7225 2.381 -2.1768 -0.0218 1.1091 -1.0829 0.6457 0.0981 1.5909 -3.4722 2.9306 3.2558 -2.7501 -1.4307 -1.2016 -0.9235 0.0417 1.4935 -0.4654 -0.1872 1.5119 2.7293 -0.9297 0.8242 0.0555 -0.7263 1.2991 -3.4572 -4.5185 3.7063 4.296 -2.2895 -1.5648 -1.0938 1.4848 0.703 2.4585 -0.3325 0.2063 0.885 1.8692 3.3235 3.3596 2.4311 0.0718 2.6196 0.0071 1.3259 0.1644 -1.5657 -0.2527 -0.8518 1.3741 -0.5406 -0.4897 -1.6117 2.6309 -2.5188 -0.5182 -2.2735 -1.1583 0.1062 -0.6335 0.6668 -1.7185 -0.203 3.7833 0.882 -1.5034 1.2184 0.9889 1.3954 1.3111 3.512 2.6872 -3.3771 -1.6115 -0.1982 -2.9423 -0.9561 -1.8298 1.5558 -2.7367 4.6824 3.8393 3.7217 1.9078 -2.3523 2.0022 1.5422 1.9024 0.1974 0.6607 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009D54100000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.1968 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.802 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17415567768769889772 10675989 125 17326867609783096164 11595378 159 17896020179026239970 12156800 1 16817073820978525407 13615921 28 17274255179181463616 13994607 96 17489591185869901153 14142880 1 18409452509715609799 14279260 333 17273433686120383214 14468879 13 17970349205152341757 15664445 248 14399771046240666769 17974551 9 16808129091759380050 21049683 118 16520187840401654573 21860390 5 15394035986249982249 22956985 138 16022538419208684690 25019877 29 17415296184423251023 3117164 225 17899104193631981930 376196 1 17320117742317024085 3797600 57 16085644575108781022 392239 28 18115865377195114020 445580 44 17531235210336554660 469060 322 18042414684550038483 57527585 21 17203604882706822256 7288768 16 18272100395580570514 9981440 41 17895741903573402135 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 521.96 10.24 3.94 2.86 19.46 0.21 -2.16 -6.63 -3.27 -1.96 0.97 -2.33 -2.05 1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1093.823 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 34 10 102 70 45 111 51 27 109 7 40 66 110 113 104 44 49 29 63 89 55 67 17 80 24 22 37 52 57 46 94 93 28 86 58 56 78 50 1 75 76 64 41 8 98 59 38 81 4 84 79 68 62 83 60 25 85 47 92 99 54 103 97 23 16 36 107 48 73 61 95 69 30 96 82 88 20 108 39 74 13 90 9 100 106 65 31 2 105 5 77 26 15 35 71 32 53 21 112 101 14 91 12 33 11 87 18 42 6 43 72 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.29 10 0.11 11 0.24 12 0.23 13 0.28 14 -0.15 15 0.29 16 -0.15 17 0.16 18 0.57 19 0.12 2 -0.56 20 -0.15 21 -0.15 22 0.08 23 0.28 24 -0.15 25 -0.15 26 0.28 3 -0.36 32 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 43 0.15 44 0.15 5 0.05 6 -0.57 7 -0.57 8 -0.55 9 0.26 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 acceptor 1 8 donor 3 5 6 11 cation 5 5 6 10 11 12 rings 6 19 20 21 22 24 25 rings 6 7 10 12 14 16 17 rings 27 0 0 0 0 0 0 0 1 2