6481236 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 9 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 15 15 17 17 9 11 12 10 27 14 29 16 11 15 16 16 18 18 31 32 10 11 13 12 19 20 14 21 22 23 24 25 26 17 28 18 30 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 9 1 11 10 13 2 1 10 3 9 12 19 1 1 11 2 6 9 20 1 1 12 2 10 14 21 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 2.1543 1.2779 3.1307 2.9766 -1.9615 -0.817 -3.2117 -4.4868 1.2444 1.9949 0.4751 2.3819 0.4336 2.6352 -0.8996 -2.0008 -2.054 -3.2734 1.3472 0.3723 3.2627 1.0971 -0.0982 -0.2909 1.78 3.4763 3.5878 -0.0074 2.2276 -2.1272 -4.5671 -5.3448 2.1553 -0.565 0.7391 -2.8112 1.9309 0.1321 0.3598 -1.2525 1.3746 0.2718 0.5918 -0.6228 2.2925 -2.0639 -1.063 0.8639 -1.5639 -0.7693 -0.2403 1.1803 -0.2352 2.8441 3.0411 1.748 -2.5534 -2.1255 -0.0339 -1.6224 -2.7522 -2.496 -2.1252 -0.7431 -0.4476 -1.1542 1.6297 -0.9845 -1.3002 -0.4172 -0.2416 0.8459 0.2135 0.9326 -0.8459 -0.2333 1.1079 0.1715 0.2793 -0.6848 0.715 0.4141 1.6518 -1.7641 -0.7612 1.7828 0.5119 1.7205 0.6393 0.8688 2.002 0.4852 -1.602 1.2592 1.3573 0.6631 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0062E55400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.8332 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.797 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10922523 26 18409722937534859527 1100329 8 15962302069432059587 11471102 22 18059846247396474922 11578080 2 15503748962772813468 11640471 11 15840696530024022041 12251169 10 18270398429174663323 12507560 14 18131355172337307855 13581323 91 17894901966683472129 14252887 29 18042700575000659387 14866123 147 17188699645646449227 15001771 113 18265905652886003616 15219456 202 18411975858181917749 16945 1 18338788030747189892 17804303 29 18261681363529907999 19049666 15 18338787901829599137 20559304 39 18339647840165812529 20645477 70 18336822078667249975 20715346 28 18339349786630955692 21501502 16 18264201590088124869 22721475 48 18334580143865597899 22802520 49 18334011675084923229 23526113 38 18124287476864934153 23559900 14 17976251349611853830 2748010 2 18266446633907619766 31174 14 18341333391823275105 3286 77 18343588438869736299 568465 68 18198613518331345768 6049 1 18336546032059371661 7364860 26 18338524143840702996 77492 1 15769482188500748405 81228 2 17967250910424328541 8809292 202 18122906417235187828 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 324.74 5.78 2.5 1.19 3.69 0.2 0.08 2.63 1.01 -1.43 -0.12 -0.3 -0.24 1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 688.245 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 7 3 4 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.34 10 0.28 11 0.58 12 0.28 14 0.28 15 -0.04 16 0.84 17 -0.14 18 0.49 2 -0.56 27 0.4 28 0.15 29 0.4 3 -0.68 30 0.15 31 0.4 32 0.4 4 -0.68 5 -0.57 6 -0.47 7 -0.66 8 -0.85 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 donor 1 8 donor 5 2 9 10 11 12 rings 6 6 7 15 16 17 18 rings 18 4 4 0 0 0 0 0 1 3