5275520 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 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 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 28 12 4 5 13 14 6 15 16 8 9 7 17 10 11 18 19 20 12 21 22 23 24 25 26 27 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 3 8 9 21 12 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 -3.5412 -4.1733 0.3507 1.0883 -1.1506 2.5513 3.5747 -1.8971 -1.8406 5.0202 3.3214 -3.3038 0.7447 0.5532 0.6612 0.9466 2.7884 -1.241 -2.2352 -2.7503 -1.3126 5.4167 5.6132 5.1544 3.7325 3.8188 2.2684 -4.4996 -1.8488 0.3024 0.9448 -0.2493 0.7606 0.0186 -0.2212 1.9628 -0.3536 0.073 -0.8468 -0.5424 1.1332 1.8412 -0.4803 -1.1539 0.4808 2.5694 2.5939 1.6964 -1.24 0.7837 -0.8461 0.5084 -1.8616 -0.2606 -0.9035 -2.0352 0.1766 -0.2064 0.004 -0.6174 0.091 -0.8349 0.0066 0.6192 -0.2186 -0.2768 1.3524 -0.0956 1.0105 -0.5967 -1.6027 -0.0155 -1.7925 1.2541 -0.2087 1.2494 -0.5587 0.4553 -0.2309 -1.2725 1.3759 2.1335 1.6361 0.2722 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00507F8000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.4246 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.503 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 17458345238751603708 11132069 177 17203602718085152446 114248 4 14490193821103507630 11987891 27 17894344488602872790 12815109 37 18409728460778360709 12932764 1 17822861862185143628 14251717 144 17022900134440201354 14943859 89 8718826487765505900 177051 138 18408603630798533070 17834072 33 18260271867417508564 18186145 218 13551188913719533477 200 152 17312822675829208676 20279233 1 17632300064251036063 20281407 28 18130791169895034543 20528008 55 16702297957874915551 20645477 70 15213295288663813128 20828058 21 18131636656267605852 21061003 4 16774076284549394737 22485316 2 18113896065558769526 22959321 94 18411697711958180139 23402539 116 18411975871088029471 23402655 69 16588295060320670598 23532345 42 18340195384488320160 23557571 272 17988652830780599964 23559900 14 18129385895624938358 573450 72 18261947453664485864 5902787 121 18339922731126236051 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 235.22 9.09 1.39 0.91 3.48 0.19 0.17 -2.09 0.18 -1.5 0.3 0.69 -0.08 -0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 445.049 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 146 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 34 30 35 51 22 12 17 45 2 15 23 4 29 40 19 37 26 28 46 44 39 6 47 7 33 5 21 32 25 43 10 8 16 13 11 36 42 9 49 52 20 50 27 31 3 14 48 24 41 38 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.65 10 0.14 11 0.14 12 0.71 17 0.15 2 -0.57 21 0.15 28 0.5 3 0.14 4 0.14 5 -0.28 6 -0.29 7 -0.28 8 0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 8 hydrophobe 3 1 2 12 anion 3 7 10 11 hydrophobe 4 3 4 5 6 hydrophobe 12 0 0 0 1 1 0 0 1 1