68049 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 8 6 6 6 6 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 2 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 6 3 4 5 6 8 11 9 12 10 13 7 20 21 14 28 15 29 16 30 17 31 18 32 19 33 22 34 23 35 24 36 22 37 23 38 24 39 25 40 26 41 42 43 44 27 45 27 46 47 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 36 37 38 39 40 41 42 43 44 45 46 47 0.0799 0.5512 -0.0834 0.7052 1.8725 -0.4168 -1.8647 -1.2856 0.9135 1.7825 0.6312 0.6204 3.0093 -1.8453 1.0509 2.9579 0.0714 0.7578 4.1846 -2.4819 -2.6365 -1.1669 0.973 4.1589 -3.8709 -4.0256 -4.6426 -1.8043 1.0538 0.8545 1.6296 0.4794 3.0813 -2.8007 1.2348 2.9372 0.6086 0.7037 5.1204 -1.8911 -2.1738 -1.5985 1.085 5.0739 -4.3513 -4.6267 -5.7241 0.4763 -0.0249 0.4893 -1.5649 0.7451 0.3008 0.3719 -0.0268 -2.0084 2.0905 1.4001 -2.3586 0.0097 0.4265 -3.384 2.7756 1.8532 -3.7342 0.6949 1.5862 -0.7739 1.3663 -4.2468 2.0778 1.6545 -0.7053 0.5089 -0.8107 -1.3887 2.6475 1.7564 -1.9914 -1.061 0.0338 -3.7828 3.8517 2.5685 -4.406 0.1524 2.4861 -1.7262 1.7123 -5.3173 2.611 2.5999 -1.5971 0.5622 -2.5229 -0.1309 1.2232 0.0772 -0.4772 -1.3867 -1.2734 1.5653 1.3472 -0.6408 1.922 -1.0253 -0.5874 2.7598 1.5333 -0.9486 3.1166 -0.8391 -0.8952 -0.9725 -1.466 3.5354 0.4402 -1.0757 -0.8641 -1.3576 -1.0567 1.0325 2.224 -0.5681 1.7216 -2.0337 -0.4534 3.0953 2.5267 -1.0942 3.7329 -1.6909 -0.9938 -0.8219 -1.7075 4.47 0.5844 -1.3162 -0.6296 -1.5087 -0.9723 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000109D100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 137.429 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.374 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17121369281344991296 10863032 1 17894624893990314946 11135609 187 18412831257729431198 11421498 54 18059863848441466521 11578080 2 16739790084495469884 11582403 64 16952226906486632501 12035759 4 17916028958009637654 12156800 1 17325174804109193939 12293681 160 17846218894867861208 12592029 89 18260823778782908358 12788726 201 17417827174690918636 13009979 54 17485645949150280927 13149001 5 17628070414691235376 133893 2 18121795936598703786 13583140 156 17690603751442030209 13911987 19 17609525755821372086 14022347 108 16630232641918318853 15238133 3 17344617138159754977 16114785 44 16882456425911258804 16945 1 17677872600560832740 17876694 64 17409925834666895361 17980427 26 17692580716229573256 1813 80 17690831268597037607 18915476 22 18116732736986771587 20600515 1 16055725734430506683 20602899 9 18339087111005771886 229495 10 18194982746416781665 23419403 2 17245021170864008626 23559900 14 17976504305904836853 238 59 18260271819555722182 244849 19 17462030690286022057 298252 57 17968931019577596132 35225 105 17693702419821388598 376196 1 17531231881668822357 394222 165 18336257964339782938 404807 78 17608916918811984535 5845 1 14187566366994749489 8509985 295 17414695602762043541 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.78 5.86 3.89 2.95 2.19 4.89 2.95 -3.8 -4.31 -2.88 0.5 1.36 -1.42 -1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1234.142 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 5 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.49 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.14 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.14 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.14 6 0.42 7 0.09 8 -0.15 9 -0.15 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 5 1 1 acceptor 6 3 8 11 14 17 22 rings 6 4 9 12 15 18 23 rings 6 5 10 13 16 19 24 rings 6 7 20 21 25 26 27 rings 27 0 0 0 0 0 0 0 1 1