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1.9809 0.864 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0064C68000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.2409 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 116.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18265888069575010082 1100329 8 17474398975979272889 11513181 2 17912636909020243190 12160290 23 17971490738244048978 12403260 363 18412257320569547920 12422481 6 17897753035369163715 12788726 201 17683237328504527978 13583140 156 18198058273786506288 14251764 38 18413108377093196024 14466204 15 18267018367670600136 14713325 29 18262253178274814075 14955137 171 17257390543943894139 15775530 1 18045532774914889411 17349148 13 18341891849283518744 17818456 19 18334009497794954112 17980427 23 17908117907434076675 20764821 26 18338240491168217933 21033648 144 18187357753035773996 21033648 29 18198619024485012320 22907989 373 18118707601535983213 23559900 14 18409731798727890824 3298306 158 18410014312591139854 4409770 3 18120082038230635201 469060 322 17270877586892464965 9981440 41 18410282640608978763 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 613.13 9.54 6.1 1.82 2.23 5.41 0.38 -5.27 2.06 1.92 -0.09 -0.95 -0.27 1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1251.863 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 350.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 77 68 64 25 40 87 36 70 53 83 51 47 69 20 50 61 34 17 8 33 55 78 67 29 79 74 6 18 76 41 62 46 28 71 63 45 31 80 93 26 81 13 91 48 38 92 54 21 35 58 73 88 39 10 15 52 57 56 89 14 42 85 65 44 86 59 11 72 82 16 7 90 12 66 27 43 30 32 4 23 24 5 19 37 84 3 22 60 2 9 49 75 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.56 10 -0.9 11 -0.99 12 -0.99 13 0.28 14 0.27 15 0.28 16 0.28 17 0.27 19 0.56 2 -0.56 20 0.27 21 0.28 22 0.28 23 0.28 24 0.56 25 0.27 27 0.27 28 0.14 3 -0.56 30 0.27 31 -0.06 32 -0.29 33 0.41 4 -0.68 44 0.36 47 0.36 48 0.36 5 -0.68 50 0.4 56 0.36 58 0.4 59 0.4 6 -0.68 68 0.15 69 0.36 7 -0.36 70 0.36 73 0.36 74 0.36 8 -0.9 9 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 23 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 13 14 15 16 17 18 rings 6 3 19 20 21 22 23 rings 6 7 24 27 28 31 32 rings 33 11 11 0 0 0 0 0 1 1