5673 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 8 8 7 7 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 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 21 21 22 22 23 23 24 25 25 25 26 26 26 20 25 20 6 9 12 8 16 18 6 7 11 14 8 27 10 28 29 13 10 30 31 32 33 19 34 35 15 36 37 15 17 16 38 39 40 20 18 21 22 41 42 43 23 44 24 45 24 46 47 26 48 49 50 51 52 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 6 7 11 14 3 1 6 3 5 8 27 3 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 -2.6922 -2.4878 3.2505 -0.4613 1.6939 2.0084 1.9188 0.8389 3.3709 3.2497 2.6102 3.3844 0.9019 0.2347 2.212 -0.7474 -0.4345 -1.2761 2.345 -2.0673 -1.0066 -2.6728 -2.3941 -3.2133 -4.0021 -4.5638 2.1351 1.1141 1.8761 4.3517 2.6163 4.0868 3.3235 3.6701 2.4324 4.3289 3.4761 -0.0029 2.3413 2.2306 2.7887 1.2889 2.8313 -0.3744 -3.3375 -2.8335 -4.2924 -3.9424 -4.6501 -5.5668 -4.6125 -3.9164 1.9217 1.9582 -0.3866 -0.2393 1.6681 0.2329 1.7586 -0.6823 -0.2958 1.1451 2.6776 -1.7906 -2.0402 2.0464 -2.7404 1.1319 -2.5017 -1.3717 2.6697 1.7162 -3.7841 -1.5194 -3.9218 -2.8028 2.4917 2.6586 0.2613 1.2339 2.8024 -0.6784 -0.907 1.7434 1.1641 2.4606 3.6899 -2.2194 -1.7643 3.1091 -3.0957 -3.6168 1.8078 2.7352 3.5461 -4.6653 -0.6641 -4.9096 -2.9231 3.4677 1.8278 3.093 1.6925 3.3056 0.5238 -1.7819 0.0469 -0.3172 0.0438 -0.4818 1.5707 -0.3022 1.5065 1.9949 -0.6816 -0.4247 -0.158 -0.2427 -0.0531 -0.4012 -0.1064 -0.1985 -2.1684 -0.6624 0.0322 -0.1131 0.088 0.0217 0.4343 1.8301 -1.5693 2.1043 1.9075 1.814 2.0166 1.6173 3.0887 -0.5083 -0.2955 -0.0672 -1.5193 -0.2689 0.9762 -0.7104 -2.6742 -2.4417 -2.6144 0.1023 -0.1612 0.1945 0.0767 -0.0602 -0.1489 1.7988 2.3434 2.4311 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000162900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.9639 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46.097 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18341616958185802217 104564 63 18123198058615778829 10967382 1 17977945678974492975 1100329 8 18339930290279356394 11578080 2 17917991719609690784 12035758 1 18195521489812956754 12035759 4 17754748452231207220 12553582 1 17689433110734231655 12633257 1 18053351372408714976 12788726 201 18050011291969297377 12930653 34 18128521851194969312 12954195 1 18051718795110340356 13140716 1 18195518199557050538 14178342 30 18338221743851911234 14223421 5 18269268143979825266 14790565 3 17907594531768587516 16945 1 18195521725835534998 19591789 44 17834398921309429839 20028762 73 18128814154301295343 20600515 1 18054797187307595670 20691752 17 18050827949877766756 20715895 44 17971158587607810863 20739085 24 17761229716678733064 20905425 154 18196663010405026438 21033648 29 18123451796662875304 21197605 99 18265921132850368739 21421861 104 18042117829152762602 23184049 29 18263913500962180542 2334 1 18338226060078363334 23558518 356 18334857276614574282 23559900 14 18337949125251252374 244849 19 17346047770143633476 2748010 2 18338510825068503646 283562 15 17833561467190438012 3178227 256 18050028605267278505 338550 245 18409453570545774989 350125 39 18410862087273249063 352729 6 18337659931996498423 4340502 62 18200878362578303057 484985 159 15369996539029583520 57527358 35 15694858287232204586 57527573 199 17632280268900588432 81228 2 18261950859890270323 9777508 108 18412826863687938219 9981440 41 16839610549193442976 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 513.37 6.56 5.09 1.45 2.37 1.9 0.21 -2.54 1.96 4.12 -0.11 -0.77 -1.42 -1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1133.008 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 9 16 5 13 12 8 4 15 17 6 18 3 7 11 10 1 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.43 12 0.27 13 -0.18 14 -0.29 15 0.18 16 -0.02 18 -0.15 2 -0.57 20 0.71 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.81 38 0.15 4 0.33 44 0.15 45 0.15 46 0.15 47 0.15 5 0.14 6 0.45 8 -0.33 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 19 hydrophobe 1 2 acceptor 1 3 cation 1 4 cation 5 4 8 13 17 18 rings 6 17 18 21 22 23 24 rings 6 3 5 6 7 9 10 rings 6 3 6 8 12 13 15 rings 6 4 5 6 8 14 16 rings 26 2 0 2 0 0 0 0 1 1