6322708 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 50 51 52 53 54 8 8 8 8 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 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 2 3 3 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 17 17 17 18 18 19 20 20 20 21 21 21 22 24 24 25 25 26 27 27 28 28 29 30 31 31 33 33 13 17 16 29 53 23 30 54 32 34 9 16 41 22 43 11 23 49 26 50 13 14 16 15 18 35 19 36 23 37 38 19 39 40 22 24 25 26 27 28 42 29 44 31 45 46 30 47 33 48 32 34 32 51 34 52 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 20 24 25 22 9 42 1 1 21 27 28 26 46 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 -3.7644 -3.7014 2.5218 -1.2119 5.3878 4.4957 6.6396 -2.4341 -1.2863 -0.9698 0.3902 -4.8028 -4.8342 -5.9088 -5.9716 -3.6014 -3.1629 -7.0462 -7.0777 0.9606 2.5753 -0.2047 -1.6846 1.1667 2.0246 1.2411 3.3299 3.2831 2.3227 4.6693 3.1926 3.4274 4.6203 5.4143 -5.8962 -6.0143 -3.304 -3.6284 -7.9074 -7.964 -2.3487 -0.3549 -1.2906 0.3839 1.8629 0.7171 2.7903 2.7447 -1.3651 0.7246 3.9904 5.1575 3.4192 6.3304 -1.1117 2.5889 5.1722 -1.7822 -0.1468 3.8532 -2.2185 0.9783 1.7317 -3.042 -3.1487 0.6311 -0.6358 1.1003 -1.4335 1.498 -2.3134 0.3026 -0.9642 1.9276 -2.2357 1.2883 -2.3353 3.2578 1.2944 -2.2452 -1.176 -3.2848 3.9121 -1.1489 1.9172 3.2781 -3.2908 -2.2179 2.085 -2.4191 -2.4117 -3.1704 0.6679 -1.5844 0.0845 0.3008 2.6294 3.7456 0.3063 -1.4645 -0.3997 -4.0855 -3.5101 -3.9427 1.4542 -4.0681 5.4515 -0.3236 -1.015 -0.414 0.5813 -1.8506 1.6324 -0.9004 0.2281 0.666 0.5626 0.0869 -0.0703 0.2655 -0.3174 0.9742 -0.1913 0.1425 -0.538 1.1001 0.5173 -0.3094 0.4144 -0.1157 -0.861 0.2423 -1.0714 0.474 1.0653 -0.3011 0.0607 1.0176 -1.2734 -0.7193 -0.3702 0.2873 1.4342 -0.6469 0.546 -1.0373 1.6519 0.6138 1.1379 -0.5377 1.0284 0.8126 -1.4905 1.0199 1.6004 -0.7949 0.8949 -0.5997 -1.8423 -0.9012 0.3301 1.4694 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00607A1400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.1675 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 74.119 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17313940797381382635 1100329 8 18410294700829886866 11135926 11 18264762345371774476 11621639 148 18410288126311104288 11756154 67 18124319303285092134 12166972 35 18342458101723841210 12788726 201 17560256794446492569 13533116 47 18335703883657507633 1361 2 18409167714681116016 14020679 6 18040716982672877259 14117953 113 18124596384056273261 14394314 77 18267871583898133712 14849402 71 18335708272834009270 14955137 171 18338519625303258818 15001296 14 18335138755828099850 15081414 286 18339918230080274414 15250474 111 18270954773695379847 15927050 60 18124317374211455174 16067689 302 18267028452750677047 16112460 7 18412833498774185145 18336668 15 18187650145856209566 19611394 137 18188506717239614011 19841028 212 18188770673930609587 21033648 29 17774140384598320882 21360443 120 18191312782376476116 21796203 349 18048635601201925152 23559900 14 18339067191338272169 24771293 8 18200014249502157906 25019877 29 17345741993915220782 338550 245 18409445894816698820 3680242 22 18341903986945096913 4073 2 17978235181266581432 57676310 188 18264776635113005404 9961470 85 18267011937861815451 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 638.69 15.97 5.85 1.12 15.72 4.42 0.06 -5.31 -3.87 -8.82 0.59 -0.29 -0.03 -1.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1369.542 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 20 19 76 68 34 50 89 63 75 74 33 60 84 91 46 30 21 11 59 48 53 56 35 61 15 79 69 22 40 43 9 41 7 65 87 1 83 13 78 86 26 85 72 45 31 70 24 64 92 81 23 90 44 52 51 37 77 6 10 47 71 29 67 5 88 16 73 66 55 12 80 14 18 54 25 49 62 32 27 57 3 17 58 28 42 39 38 36 8 4 82 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.36 10 -0.41 11 -0.52 12 0.09 13 0.08 14 -0.15 15 -0.15 16 0.54 17 0.34 18 -0.15 19 -0.15 2 -0.57 22 -0.05 23 0.57 24 -0.15 25 -0.15 26 -0.05 27 -0.15 28 -0.15 29 0.09 3 -0.53 30 0.09 31 -0.14 32 0.54 33 -0.14 34 0.54 35 0.15 36 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.53 50 0.4 51 0.15 52 0.15 53 0.45 54 0.45 6 -0.57 7 -0.57 8 -0.41 9 -0.52 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 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 12 13 14 15 18 19 rings 6 20 24 25 29 31 32 rings 6 21 27 28 30 33 34 rings 34 0 0 0 2 2 0 0 1 1000