3481617 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 8 8 7 7 7 7 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 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 14 15 15 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 24 25 13 16 8 11 29 9 13 30 12 16 39 10 14 8 10 15 17 18 19 26 16 13 27 28 14 22 23 20 31 21 32 33 34 35 36 37 38 21 40 41 24 42 25 43 25 44 45 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 2.3618 -1.6059 1.2726 4.5228 -2.6033 -2.0203 -0.8264 0.5648 5.2206 -1.6122 2.6972 -3.0239 3.1422 -2.7374 -1.5074 -1.9282 1.2769 5.3419 6.5888 -0.7953 0.5969 -3.728 -3.1697 -4.1532 -3.8751 4.6294 3.1681 3.0577 0.7355 5.0723 -2.5919 2.36 5.8506 5.907 4.3542 6.4904 7.1092 7.2197 -2.8305 -1.3246 1.1507 -3.9507 -2.9578 -4.7018 -4.2065 -1.5971 1.226 0.8379 -0.7913 -0.7096 0.1428 2.0826 2.0473 -2.046 0.8582 0.756 -1.4833 -0.6725 -1.0388 3.2857 0.479 3.2178 -2.7648 -1.8179 4.4563 4.4223 -2.6696 -1.8047 -3.4242 -2.9922 -2.676 1.3766 1.0648 -0.0016 0.0291 3.3243 3.2405 -3.7272 -2.1656 -2.9563 -1.3163 -2.7676 -1.1862 -1.0237 5.3943 5.3343 -3.011 -1.482 -4.348 -3.5805 -0.3091 -2.4753 0.0523 -0.0219 -1.7268 0.8792 0.1508 0.2314 -0.1874 -0.1243 0.1268 -0.6422 -0.0973 0.6482 0.3302 -1.5624 0.4925 1.15 -0.8177 0.5913 0.6725 -0.8586 1.7356 0.233 1.5292 -0.863 -0.6449 1.1153 -0.1321 0.2183 0.2689 0.5641 1.0325 1.8727 1.5834 -1.7866 -0.9788 -0.1824 -2.6657 0.7314 0.8757 -1.8658 2.752 0.0745 2.38 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0035201100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.927 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.851 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17342362318583797767 107951 10 17621327835743415172 11036077 51 17833266420137683970 11056379 131 18196946465878417070 114674 6 17899974133981657194 11488393 25 18046338901858513152 12107183 9 18270700748260879307 12293681 25 18121186978839732277 12553582 1 18270689782439056780 12788726 201 18123457289930535353 12969540 37 17831584540835566731 13533116 47 17905617945296634995 13583140 156 17264980971433248059 138480 1 15240889362138910386 13911987 19 17612613510868563220 14844126 61 18265615377447581050 14863182 85 17108764579160548053 14866123 147 18339362938427510321 15250474 111 17973157341139870074 17859628 70 17834116720599069971 1813 80 18058467536987570468 18927931 339 18200031725560477198 20101258 96 18342461422055352968 20775530 9 18187645838120413114 21133410 38 16756370032838761979 21365058 27 16966621936082733844 21796203 349 17979110315592448178 23559900 14 18268140041255679441 23728640 28 17979634537487904280 3421961 26 18196093471866069985 3737641 26 18267311000656035852 4073 2 18052257298806439234 437815 12 18410008858272343583 445580 42 18192148200886353600 463206 1 18262241130744472914 484985 159 18336266721820264995 5309563 4 18412263973300160334 5364581 5 18056733500794699024 5486654 36 18337121128412492907 58260988 647 18198602510931982071 613672 6 18267561637656928002 7970288 3 18340490066363638206 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 482.83 10.49 5.92 1.45 17.41 5.44 -0.44 -17.12 0.16 -1.27 1.92 -1.31 -0.45 0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1036.404 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 25 15 4 18 13 24 10 2 7 19 29 26 23 8 11 22 16 14 30 21 5 27 28 3 20 12 6 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 0.36 11 0.43 12 0.12 13 0.57 14 0.18 15 -0.15 16 0.63 17 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 29 0.4 3 -0.87 30 0.37 31 0.15 32 0.15 39 0.37 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.55 6 -0.63 7 0.09 8 0.1 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 3 9 18 19 hydrophobe 6 12 14 22 23 24 25 rings 6 5 6 10 12 14 16 rings 6 7 8 15 17 20 21 rings 25 0 0 0 0 0 0 0 1 12