7184 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 8 8 8 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 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 6 9 9 14 28 5 6 15 16 7 17 18 19 20 21 22 23 9 10 11 12 24 13 25 14 26 14 27 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 1.2263 0.4404 -4.8411 3.5078 4.9708 2.5672 5.9059 -1.0933 0.2565 -2.1371 -1.263 -3.4057 -2.5316 -3.603 3.3093 3.285 5.1579 5.196 2.7342 2.7441 5.7288 5.7663 6.9483 -1.9955 -0.4485 -4.2365 -2.673 -4.7946 0.1186 2.2559 -1.2431 -0.5976 -0.1661 0.584 -1.3421 0.4513 1.0629 1.2097 -0.8559 0.6359 -1.4296 -0.6838 -1.3493 -1.0874 0.5961 0.2881 1.3266 1.0518 -1.7969 -2.1112 -1.0105 2.2369 -1.4532 1.2217 -2.4575 -2.1594 -0.0194 -0.3568 0.1669 0.1035 0.0596 -0.0855 0.2916 -0.0811 -0.1714 0.4083 -0.4896 0.4929 -0.4051 0.0862 -0.6709 1.0599 0.825 -0.9124 0.7037 -1.0612 1.2716 -0.4747 0.2545 0.731 -0.8882 0.8769 -0.7282 -0.1561 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001C1000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.8162 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 100836 57 10159698014692119138 10465860 250 17561082501386551480 10968037 39 18334860532716625766 11046707 91 18409446968869733128 12032990 46 18409167722807014732 12251169 10 18060418027818494140 13167823 11 18408602527187214402 13288520 33 18409730651148371639 13551218 46 18270963440792261598 13690532 89 18409730694483049495 13862211 1 18342737464162399199 14252887 29 17989215824084205230 17804303 29 18273497883401759577 17834072 33 18410577323021717172 1813 80 17968106291699631366 18186145 218 14923950067535008876 200 152 17530965761531918920 20281475 54 18337672035103360796 20767249 213 10735876175026745610 20828058 44 18273214175553485034 21267235 1 18410019844213228018 22485316 2 18408601440280660184 2297311 6 18130235869953600908 23402539 116 17846774109970031213 23463225 33 18411140233692529510 23559900 14 18270389602695558633 351380 180 10665231458300457486 351380 3 18259982652836299658 42 15 18342740719346176002 4214541 1 18340769252190604880 5104073 3 18271533095046590721 559249 180 18335415712557464698 7364860 26 18126566957732624024 83771 10 18407476665592062532 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 270.51 10.85 1.64 0.68 12.98 0.32 0 -5.61 1.62 -0.51 -0.11 -0.08 0 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 550.017 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 158.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 44 15 20 41 3 43 64 40 47 74 50 4 6 22 69 55 77 16 75 28 26 73 53 11 32 49 58 67 63 62 24 65 27 19 38 12 48 76 25 57 10 31 17 42 34 68 51 9 23 8 14 21 33 18 30 5 66 70 2 56 45 39 37 46 35 60 36 52 59 54 29 71 72 61 13 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 16 1 -0.43 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.08 2 -0.57 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 3 -0.53 6 0.28 8 0.09 9 0.63 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 2 acceptor 1 3 donor 1 7 hydrophobe 6 8 10 11 12 13 14 rings 14 0 0 0 0 0 0 0 1 3