788506 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 16 7 7 7 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 2 2 2 3 3 4 5 5 7 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 19 19 20 20 20 21 6 8 5 6 9 4 6 9 13 14 8 10 11 22 23 17 15 24 16 25 15 16 20 18 26 19 27 28 29 30 31 32 21 33 21 34 35 36 37 38 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 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 0.3039 -2.3328 -0.9419 -2.2301 -2.8554 -1.0545 3.0156 1.686 -3.0491 3.6374 3.6373 5.5026 -3.1119 -3.1123 4.8808 4.8808 -4.5239 -3.6342 -3.6345 6.8318 -3.8956 1.6036 1.6035 3.1636 3.1635 -2.913 -2.9136 5.3559 5.3557 -4.9355 -4.8697 -4.9349 -3.8374 -3.838 6.9497 6.9487 7.6327 -4.3022 -0.053 -0.7786 -2.4677 -2.9643 0.5146 -1.1814 -0.56 -1.2353 -1.937 -0.2439 -0.2438 0.7041 1.1499 1.1502 0.388 0.3883 -1.9877 2.4433 2.4437 1.3803 3.0902 -1.887 -1.8868 -0.484 -0.4837 0.6569 0.6574 0.6275 0.6282 -1.5012 -3.0264 -1.5013 2.9468 2.9474 2.0204 2.0221 0.6342 4.0973 -0.0003 -0.0002 0 -0.0001 -0.0002 -0.0002 0 0 0 1.208 -1.208 0 1.2078 -1.2081 1.208 -1.2079 0.0004 1.2081 -1.2078 0.0001 0.0003 -0.8783 0.8784 2.1563 -2.1562 2.156 -2.1564 2.1556 -2.1556 -0.8893 0.0004 0.8905 2.1487 -2.1482 -0.8808 0.8799 0.0013 0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000C081A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 67.3969 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 27.945 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17834114521887972939 10498660 4 18343303639456599976 105312 117 18340206293240995836 10615611 76 17531827825660790132 10670039 82 18335431175046165014 11056379 131 18339646753618773134 11101153 10 18120375616620754876 11405975 8 18337390418725610354 11796584 16 8501836777888462336 12107183 9 17973430019696173346 12236239 1 17676761067815766042 12390115 104 18341905051896526275 12788726 201 18261946457723457035 13073987 5 18407758145127731674 14142880 1 18260546693795316671 14251764 38 18265336299469445888 14251764 75 18124602972684279097 14508225 48 17983000439635091599 14848178 96 18198340658916644504 15463212 79 18187639189568775779 15513586 35 17460623512449335860 1741750 31 18339641140196250275 17780758 139 12829488121300144756 17844677 252 18339930411081714176 19377110 9 17821732757889599202 20645477 56 18342744017833794691 20645477 70 16701754782673930382 21033650 10 18190766218303245286 21065198 48 18113609089309493994 21796203 349 17034197856460132643 22956985 138 16748189675102029067 23557571 272 18272380788462535166 283562 15 18409445908546288699 3268164 11 18272081738427259183 341906 21 18340194246395618992 350125 39 18410857685565020409 441001 317 18413107281912614176 469060 322 18262254299672468843 5104073 3 18261393313185179578 5219985 9 18191869144752502459 6327066 14 18190172404546582341 633830 44 17842279160074375093 6431902 208 9799686000657763444 7808743 9 18409448064076110640 9849439 229 18050007684429702061 9862522 239 17750228111000600117 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 421.08 13.88 3.04 1.18 19.95 0.04 0 6.84 0 -5.8 0 0.23 0.52 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 896.544 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 237.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 22 24 18 4 7 25 11 6 17 14 19 12 2 5 13 35 28 20 31 10 34 30 27 16 15 29 36 32 26 21 33 3 9 8 23 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.29 10 -0.15 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 -0.15 19 -0.15 2 0.33 20 0.14 21 -0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 33 0.15 34 0.15 38 0.15 4 -0.34 5 -0.02 6 0.24 7 -0.14 8 0.37 9 0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 3 2 3 6 cation 3 2 4 9 cation 5 2 3 4 6 9 rings 6 5 13 14 18 19 21 rings 6 7 10 11 12 15 16 rings 21 0 0 0 0 0 0 0 1 1