23641054 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 48 49 50 51 52 53 54 55 56 57 58 59 60 35 17 8 8 8 8 7 7 7 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 1 1 1 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 31 31 33 34 34 35 32 33 14 16 17 18 10 13 18 14 16 20 17 18 22 11 15 17 12 14 36 13 16 37 19 38 21 39 40 23 24 25 26 27 41 42 43 30 31 28 44 29 45 46 47 48 49 50 51 52 53 54 32 55 32 56 33 57 34 58 35 35 59 60 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 10 7 11 15 17 1 1 11 10 14 12 36 2 1 12 11 16 13 37 2 1 13 7 12 19 38 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 48 49 50 51 52 53 54 55 56 57 58 59 60 3.3163 -5.1618 0.5022 4.1262 -2.0785 -1.4582 -0.2376 2.4922 -2.2351 -0.4562 0.8962 1.9194 1.1316 1.2224 -0.8796 3.01 -1.6775 -1.3491 1.665 3.2219 -1.4107 -3.4877 2.613 1.2086 3.5235 2.368 4.5365 3.1046 1.7003 -3.6895 -4.5086 2.6484 -4.912 -5.7313 -5.9329 1.0948 2.3246 1.0983 -1.6588 -0.0352 -0.7518 -1.5075 -2.4103 2.9776 0.5037 2.5976 4.1267 4.0755 1.4536 2.1547 2.9317 5.2369 4.3553 5.054 3.8438 1.3419 -2.9005 -4.3995 -6.529 -6.8913 -5.3165 -3.4667 2.3596 0.6677 2.5573 -1.6622 0.311 1.4818 0.3383 1.7135 2.1944 1.2725 -0.0178 2.0202 2.4182 1.1075 1.6117 -0.4837 -1.3126 1.3015 3.8068 -0.0773 -2.0503 -1.7688 -0.1883 1.8174 2.0872 -3.2442 -2.9627 -1.4135 0.8539 -3.7003 -1.8182 0.4493 -0.8867 3.2463 1.762 -0.1056 1.848 2.4818 4.3893 4.3577 3.782 -1.7032 -1.2015 -0.7673 -0.6202 -0.3486 1.2339 2.8906 1.7005 1.6886 3.1388 2.0632 -3.8064 -3.299 -2.1521 1.895 1.1729 -1.188 0.5611 1.4381 1.7106 -0.6095 0.4037 -1.4411 -1.3929 0.8538 -0.4203 -1.1684 -0.6837 -1.4019 -1.7838 0.7834 -2.4651 -0.3701 -0.2629 -1.131 -1.211 2.0938 -2.182 0.1296 -1.9201 0.0256 2.2924 3.2568 2.0269 -1.3924 0.5533 0.4757 0.3192 -0.1557 1.0117 0.855 1.2013 -0.9197 -2.2944 -2.8778 -2.9882 -3.1627 -1.5322 -3.1243 -1.7382 -2.8832 0.6257 2.3649 1.4887 3.2262 3.4131 3.1923 4.1931 1.287 1.7752 2.9931 -1.9569 1.5228 0.3728 0.0318 0.9958 1.6162 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0168BBDE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 131.3953 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.599 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18200883984442560468 10794284 68 16964646114325942976 11578080 2 18120090585569586804 11796584 16 17313111903807477347 12156800 1 15794298273889108250 12293681 25 18115848738449371541 12422481 6 18340470232050957458 12633257 1 17843948463227680496 12788726 201 17603305921384692973 13140716 1 18125437768001794845 14178342 30 18054786462468763799 14725015 67 18044941165235279075 15420108 30 17632285834882330206 15475509 84 17843412773457911425 15664445 248 17822869665597720285 15775530 1 18193819471224448949 1813 80 17749395888362777517 18681886 176 17974869550372254125 19315092 285 17988915687548979267 1979834 28 18339087106874686075 20028762 73 17908430499734456295 20691752 17 18195514007995601804 20739085 24 18117001198265842909 20764821 26 17472712798080193259 20775530 9 18266187132042098463 21033648 29 18131356332405862777 21421861 104 18040439862829173753 22182313 1 18263630780434561205 23419403 2 18126270948697087484 23559900 14 18335428924404219231 24893989 43 16088171416803286907 25222932 49 16807303646400362587 35225 105 17405654567406454210 392239 28 17703229653921947497 469060 322 18122316216030759077 5104073 3 18130244687811733883 5265222 85 18339919446452726832 58260988 521 18411415159624920258 6823239 73 18334868194469251131 7288768 16 16984031478959035224 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 689.68 9.87 5.33 2.51 13.69 5.37 0.8 6.09 5.81 -3.55 -0.2 -2.04 -1.59 3.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1506.181 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 385.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 3 6 2 8 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.11 10 0.36 11 0.06 12 0.06 13 0.44 14 0.57 16 0.57 17 0.57 18 0.69 19 -0.14 2 -0.18 20 0.3 22 0.12 23 -0.15 24 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.11 33 0.18 34 -0.15 35 -0.15 4 -0.57 44 0.15 45 0.15 5 -0.57 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.66 8 -0.42 9 -0.24 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 hydrophobe 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 20 25 26 27 hydrophobe 5 7 10 11 12 13 rings 5 7 9 10 17 18 rings 5 8 11 12 14 16 rings 6 19 23 24 28 29 32 rings 6 22 30 31 33 34 35 rings 35 4 4 0 0 0 0 0 1 4