5392 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 16 16 16 15 15 8 8 8 8 8 8 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 4 4 4 5 5 5 6 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 12 13 4 5 6 8 9 7 10 11 14 15 24 25 26 27 16 18 17 19 20 22 21 23 20 28 21 29 22 30 23 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 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 0.0031 -3.2048 3.2024 -4.669 4.6677 -4.559 4.5647 -4.9849 -6.1404 6.1387 4.9836 -1.3697 1.3714 -3.5134 3.5138 -2.1662 2.1678 -1.645 1.646 -3.238 3.239 -2.7169 2.7172 -5.5667 -6.4051 6.4035 5.5602 -1.9663 1.9686 -1.0427 1.0438 -3.8548 3.8559 -2.905 2.905 -5.5842 -4.9778 -6.5919 -6.2423 -5.7645 -7.4495 6.2468 5.7587 7.4462 6.5828 4.964 5.5836 3.7004 -2.7852 -2.7837 -1.5528 -1.5531 -0.0636 -0.0686 -1.2229 -2.0166 -2.018 -1.2249 2.5675 2.5696 0.7993 0.7999 2.5925 2.5943 1.6583 1.66 1.7084 1.7095 0.7743 0.7752 -2.217 -2.0899 -2.0912 -2.2217 3.2934 3.2955 1.626 1.6277 1.7317 1.7323 0.0888 0.0893 -1.8486 -3.1367 -2.417 -1.1162 -2.8413 -2.3793 -1.1161 -2.8383 -2.3867 -2.4305 -3.1368 -1.8512 -0.0002 -0.2579 0.2597 0.1176 -0.1173 -0.5256 0.5263 1.6792 -0.404 0.4044 -1.6792 -0.1584 0.1577 -0.4051 0.4048 -1.3032 1.3025 0.8632 -0.8636 -1.4266 1.426 0.7398 -0.7399 2.5054 -1.7949 1.7953 -2.5057 -2.1099 2.1092 1.7677 -1.7683 -2.3208 2.3202 1.558 -1.558 3.534 2.4688 2.1839 -2.2636 -2.2624 -1.9356 2.263 2.2642 1.9358 -2.1818 -2.4729 -3.5335 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000151000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 60.0907 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18411706504521126410 10928967 22 18410582785539914850 10981352 41 18131062770626180039 11796584 16 18193832644479995372 11809386 21 18114458946745514440 12422481 6 17775294854431527959 13383661 66 17773895111985188310 1361 87 17895765118172493275 14251751 18 18334572400561646850 14866123 147 18339362955903460529 14950920 106 17131833209337209121 15320291 9 17764026161385602774 15510800 12 18338498798927537256 20775530 9 18410016528487594667 21315759 227 18267016164199383644 21401589 2 10879995766013824925 21682296 61 18413108390283240879 23559900 14 18335688421854876356 25122255 55 18410291415301010509 2838139 119 8141547677673816569 316301 35 18410847776943567312 3862424 121 16952840469057863795 439807 62 18040721341969067523 44062 13 18260263010868390157 463206 1 18335704961514587307 508706 21 17967526861909280235 5104073 3 18060699493947535641 5309563 4 18413386523084461285 56633871 153 18267873955252824523 5718773 13 18338784676245745794 57724786 102 10231762175877915652 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 539.68 16.56 4.71 1.92 0.03 0.92 0 -19.67 -0.01 -0.01 0 0 -1.12 1.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1043.711 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 330.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 59 41 18 38 58 43 3 63 52 15 40 61 44 60 25 11 4 53 14 62 10 50 65 77 12 74 57 26 19 13 34 69 42 36 79 20 39 51 78 46 24 22 75 27 56 23 66 67 72 33 76 68 2 49 28 64 9 21 54 16 73 29 5 48 55 70 45 47 35 37 30 32 31 17 6 8 71 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.2 10 -0.55 11 -0.55 12 0.1 13 0.1 14 0.08 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.28 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 1.49 5 1.49 6 -0.35 7 -0.35 8 -0.55 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 6 12 14 16 18 20 22 rings 6 13 15 17 19 21 23 rings 27 0 0 0 0 0 0 0 1 1