9583784 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 55 16 8 8 8 7 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 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 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 15 15 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 26 26 27 28 28 29 29 30 30 30 31 32 33 33 34 35 35 36 14 16 26 35 27 35 20 6 13 14 12 39 40 9 20 49 36 11 12 14 13 15 16 17 18 19 20 21 22 23 37 24 38 28 41 29 42 25 43 25 44 45 27 31 33 32 46 32 47 31 34 36 48 50 34 51 52 53 54 55 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 9 -1 8 36 55 30 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 55 0.0346 8.6701 10.2155 1.8239 -3.7719 -2.4729 -1.0272 2.5981 3.8853 -2.0746 -3.4579 -0.9489 -4.2489 -1.6588 -3.9942 0.2141 -5.6948 -4.2648 -4.2436 1.5851 -6.4013 -6.3806 -4.7829 -4.7618 -5.0314 8.0358 8.9182 -7.7947 -7.774 6.2036 6.67 -8.4809 8.4837 7.1052 10.0508 4.7722 -4.0764 -4.0386 -1.8897 -0.1967 -5.8815 -5.8445 -4.9928 -4.9552 -5.4348 -8.3452 -8.3085 6.0012 2.4192 -9.5658 9.1823 6.74 10.5537 10.5277 4.4593 1.829 -1.877 -0.0284 -1.5929 2.524 2.7371 -1.8976 0.5667 0.1431 0.3405 0.1229 -0.5434 1.2589 1.6632 -1.2186 0.1468 1.1918 -1.87 -1.8664 -0.3838 1.1577 1.1616 -3.1651 -3.1615 -3.8108 -0.6729 0.3826 1.0933 1.0972 0.8394 -0.4774 1.063 1.6921 1.9178 -1.461 1.098 -1.3816 -1.3752 -2.426 -2.4831 1.1812 1.1879 -3.6707 -3.6645 -4.8192 1.0666 1.0734 -1.3311 1.5661 1.0127 2.5208 2.9421 -1.8596 -1.8816 2.1589 0.0385 -0.0023 -0.0476 0.0267 0.0051 0.0172 0.0233 0.0594 0.0445 0.0172 0.0043 0.0261 -0.0011 0.023 -0.0025 0.0375 -0.0138 1.2022 -1.2138 0.049 1.1881 -1.2278 1.1958 -1.2201 -0.0152 -0.0089 -0.0346 1.1761 -1.2397 0.0002 0.009 -0.0377 -0.0439 -0.026 -0.0275 0.0192 2.1555 -2.1622 0.0147 0.03 2.143 -2.1736 2.1339 -2.163 -0.0202 2.1119 -2.1849 0.0296 0.064 -0.0471 -0.0639 -0.0325 0.861 -0.9202 0.0111 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00923CA800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.6751 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 78.166 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967250884401187345 100830 39 18410573955773099392 10411042 1 18122626317645388059 10580692 12 18411419471877424138 10677351 14 17845935255617815564 11135926 11 18259978271510871231 11315181 36 18060138756619124225 12082328 90 18411697720832951630 12104220 1 18060424599857514113 12539745 222 18059303183981203979 12643181 29 18412545418622809591 13782708 43 18130506431360500370 13811026 1 18343304777259079582 15064986 266 18262525909373128554 15131766 46 15360549732966631847 15347591 1 18191028017808536733 15461852 350 17489302023244570375 15510794 2 17989492914047045550 1577012 14 18040425603949305578 16989713 51 17559950102989008135 18608769 82 18412545427207521536 19315958 150 18270688558916767623 21792961 116 18060139813027955520 232437 2 18411982451062484989 23559900 14 18341604980049839777 249057 3 18333733528423381157 335352 9 18411693297575779965 395649 100 18410008862256139447 4017518 198 17775001285307473607 4073 2 18334017211408979474 44280117 145 18129378378947282903 44389302 135 18339071598845565554 44802255 64 17531514409819491951 4625314 4 18409166628039065588 58083652 198 16056595499820400482 59521270 166 18188769445258713453 6691757 9 18060707195904759803 9663363 56 10231752293954349741 9831232 110 18343029861879332126 99344 41 18411981352342375590 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 702.2 33.03 3.2 0.94 78.96 2.45 0.02 -1.16 0.59 -5.24 0.01 -1.98 0.22 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1579.701 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 372.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 4 6 7 2 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.08 12 0.08 13 0.31 14 0.3 16 -0.05 18 -0.15 19 -0.15 2 -0.36 20 0.71 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.09 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.56 36 0.3 37 0.15 38 0.15 39 0.4 4 -0.57 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.31 50 0.15 51 0.15 52 0.15 55 0.06 6 -0.26 7 -0.88 8 -0.37 9 -0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 5 1 10 12 14 16 rings 5 2 3 26 27 35 rings 6 15 18 19 23 24 25 rings 6 17 21 22 28 29 32 rings 6 26 27 30 31 33 34 rings 6 5 6 10 11 13 14 rings 36 0 0 0 1 1 0 0 1 3