70534091 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 8 8 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 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 15 16 16 17 9 32 14 33 4 5 18 19 6 20 21 7 8 9 10 11 12 13 22 16 14 23 15 24 25 26 27 15 28 17 29 17 30 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 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 -2.2298 -2.2105 0.8873 -0.2787 1.6673 -1.2883 2.5787 1.4736 -2.215 -1.2868 3.2965 2.803 2.1914 -2.2122 3.1028 -3.1406 -3.1391 1.5477 0.4929 -0.7877 0.0873 0.7663 -0.5641 4.0086 3.7436 2.0043 2.8945 2.04 3.661 -3.868 -3.8622 -2.9364 -1.5037 -2.339 2.8042 -1.9431 -1.6911 -0.7168 -0.6988 -0.1694 -0.1182 -1.0713 0.6034 0.9765 -0.7926 1.028 1.5333 1.5753 -0.1414 1.1609 -2.7175 -2.392 -2.6433 -1.3621 -0.5301 0.8968 1.4168 -0.4391 -0.5177 -1.8806 1.4947 2.4681 -0.4178 1.881 -2.4104 2.8873 0.9367 -1.0482 -0.0843 -1.0593 0.2594 -0.5359 -0.6435 1.5042 0.4377 -1.0354 -0.3015 -1.9821 1.8463 -0.5615 0.9434 0.9118 0.4121 -0.4912 0.8375 -1.2587 -2.0371 2.2192 -1.7932 -0.9945 -2.4215 -2.6761 -1.9282 2.8152 1.2095 1.6704 0.7854 1.6011 -1.7113 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043443CB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.8756 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18200615664338221292 10498660 4 18335417997654159293 12623949 98 16913162418273425783 128993 33 18272370888378535264 13294875 104 17468180155503385987 13380536 127 17894344492781672216 13764800 53 18408601465844781193 14386348 128 18342744009106709864 14787075 74 15727593234950261622 15775835 57 18272932738788413874 16945 1 18259705614122669911 17844478 74 18268999858694771410 18186145 218 17988934361812872870 18219364 16 18202848733831177465 18981168 100 18335692815278307524 20233049 118 18123467185883240886 21486144 27 17560803289730836080 21524375 3 18343294847273754383 22802520 49 18130798840917550364 23114952 82 18057910063634481316 23175994 123 17700146400037893190 23557571 272 18266745859942245899 23559900 14 17969508108732381983 238 59 17559368349668471869 25 1 17632303397404120242 2748010 2 18272367581300930228 3082319 5 14549016602215193440 3524813 1 18343588429763018972 3797600 57 16662643048880306456 549884 4 17418369169092610496 6049 1 18271820024526212998 6287921 2 17553208005304312208 6442390 28 18271535311197506227 7097593 13 17315615336384515770 74978 22 14692566654204445128 81228 2 17838046362098370302 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 338.11 5.8 2.29 1.6 0.14 0.16 -0.01 2.08 0.23 -0.72 -0.23 0.59 0.13 1.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 723.555 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 187.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 16 21 20 15 4 6 11 25 26 22 17 5 2 8 14 27 10 24 7 12 9 13 3 23 19 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.53 10 -0.15 11 -0.15 12 0.14 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 2 -0.53 22 0.15 23 0.15 24 0.15 28 0.15 29 0.15 3 0.14 30 0.15 31 0.15 32 0.45 33 0.45 4 0.14 5 -0.14 6 -0.14 7 -0.14 8 -0.15 9 0.08 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 4 1 1 donor 1 2 donor 6 5 7 8 11 13 15 rings 6 6 9 10 14 16 17 rings 17 0 0 0 0 0 0 0 1 22