60793115 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 16 8 8 8 8 7 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 2 2 3 3 4 5 6 6 6 7 7 7 9 9 10 11 11 12 12 15 15 15 16 16 17 17 17 18 19 19 19 20 20 20 8 9 11 18 14 19 13 14 8 13 22 8 10 14 10 15 21 12 13 16 17 23 24 25 18 26 27 28 29 30 20 31 32 33 34 35 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 0.5721 -2.6431 3.6369 -2.1595 1.4521 -0.5495 1.9444 0.6463 2.2796 2.8905 -2.9726 -4.3391 -1.8635 2.2792 2.9083 -4.8843 -5.0923 -3.8121 4.0964 5.6103 3.9671 -0.4738 4.0008 2.6255 2.6091 -5.9273 -4.8599 -4.8481 -6.1725 -3.7177 3.7286 3.7145 5.9911 6.005 5.9963 -2.5157 1.6373 1.2643 -1.8605 1.9891 -0.139 -0.3439 -0.805 -2.6438 -1.4091 0.3189 0.1624 -0.6708 1.0572 -3.9823 1.4684 -1.1054 2.33 2.6201 2.6277 -1.2898 0.8757 -3.9048 -4.5526 -4.5519 1.7516 -1.7075 -1.6899 -0.926 3.406 3.1292 3.1315 2.1042 2.1019 3.6508 -0.0172 -0.0175 0.0076 0.0208 -0.0106 -0.0289 -0.0035 -0.0162 -0.0009 0.0053 -0.0039 0.0127 -0.0106 -0.0028 0.0055 0.0089 0.03 -0.0094 0.0095 0.0214 0.0153 -0.0396 0.0155 -0.8857 0.8917 0.0183 -0.8543 0.9229 0.0353 -0.0185 -0.888 0.8998 0.9045 -0.8543 0.0231 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039FA11B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.1388 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17967806146510737920 10411042 1 17834395614754850158 10595046 47 18342453743096601485 10608611 8 18337108973807830639 1100329 8 17620196434036811280 11405975 8 18267587901729745547 12107183 9 17765157164092440353 12293681 160 17846225518124189480 12403259 226 18191584160216980311 12403260 363 18198052587339633127 12730499 353 18337965557342205819 12769317 202 18342730845248699832 12916754 54 18339362951465535563 12930653 34 18264494055818041946 13140716 1 18334293137013533066 138480 1 18122624955539102182 14123255 52 18339642360146277804 14466204 15 18339916117267757336 14790565 3 18337675342751028652 15196674 1 18410856542950797125 15442244 35 18195809561690387995 15536298 74 18412262796694639077 15664445 248 17913221862592450998 15927050 60 18267866258967108550 17492 89 18410855430776417675 18785283 64 18334010576021636246 19784866 9 18412539921175596704 20286276 3 18339086986657877291 20671657 1 18338521824305408983 20739085 24 18186517701126264748 21033648 29 17240762814565845029 21065198 57 18266458703172013619 212916 134 18127393756870945008 21478907 32 17185314240654806978 21709351 56 18268421335511876863 221490 88 18337117765474556131 23366157 5 18187085018660531618 23558518 356 18114748264343602762 23559900 14 18267861675318787563 245318 6 17389116829861603756 3091708 16 9331739340860034234 335352 9 17978229357865005983 4214541 1 18194402191645224807 474 4 18408038528538852456 5104073 3 18334299730273200961 53777708 50 18343021047883357187 67856867 119 18410848828788522674 7364860 26 18411982416892702662 77188 2 17906452126634703166 77779 3 18338800009917328467 7808743 9 18194680599757096352 84936 182 18272649052252024184 9709674 26 18408890607697389531 9841814 1 17970624091670638306 9981440 41 18264487458921946586 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 386.98 10.97 4.09 0.6 4.74 1.55 0 -7.38 0.1 -5.64 0.01 0 0.03 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 805.673 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 14 5 30 33 31 55 20 53 49 43 35 34 39 6 47 22 36 11 15 29 2 21 18 9 50 42 7 57 27 52 17 56 16 38 13 40 4 41 24 26 51 28 10 37 19 46 48 12 45 44 54 8 32 25 23 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 -0.15 11 0.05 12 -0.18 13 0.71 14 0.81 15 0.18 16 -0.15 17 0.18 18 -0.01 19 0.28 2 -0.28 21 0.15 22 0.37 26 0.15 3 -0.43 30 0.15 4 -0.57 5 -0.57 6 -0.49 7 -0.09 8 0.1 9 -0.14 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 6 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 8 9 10 rings 5 2 11 12 16 18 rings 20 0 0 0 0 0 0 0 1 4