19667 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 8 7 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 2 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 7 13 3 4 5 6 7 20 21 8 22 23 24 25 26 27 28 29 30 31 9 10 11 32 12 33 14 34 14 35 15 16 36 17 37 18 38 19 39 19 40 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 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 -1.9116 1.2897 0.3833 2.733 1.1617 0.8806 -1.0561 3.2213 3.0667 3.8237 3.5203 4.2772 -3.0749 4.1254 -3.685 -3.633 -4.8694 -4.8174 -5.4356 0.642 0.5268 2.7969 3.3551 0.2248 1.9837 1.1803 1.6621 -0.0567 0.7944 -1.3824 -1.1652 2.6083 3.9614 3.4048 4.7512 4.4799 -3.2957 -3.1546 -5.355 -5.2585 -6.3587 0.1708 1.7805 0.8037 1.5518 1.5603 3.2063 1.0561 0.165 -0.8394 -0.1037 -2.1288 -1.3931 -0.1978 -2.4056 0.6774 -1.443 0.3024 -1.8179 -0.9451 -0.223 0.9328 1.7639 2.2992 1.9983 2.0841 0.4903 3.8787 3.4641 3.2983 2.0679 0.8883 -0.6369 0.6759 -2.9164 -1.6082 -3.4092 1.669 -2.1254 0.9844 -2.7892 -1.2365 1.0849 0.0424 0.7776 0.4673 -1.4582 0.3826 0.3744 0.1678 1.1169 -1.0564 0.8386 -1.3347 0.4612 -0.3871 -0.4301 0.727 -1.0641 0.0927 -0.8028 0.5038 1.8569 1.5426 -0.0424 -1.8146 -1.9563 -1.6823 0.0139 -0.1164 1.4693 0.628 -0.7014 2.081 -1.8001 1.5774 -2.2879 -0.6034 -0.6392 1.4238 -1.7561 0.2964 -1.2953 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00004CD300000011 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 73.0061 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 13045947914635021511 11069576 57 17605551051367524834 11595378 159 15338848568341563203 11796584 16 18273496775790716759 12363563 72 18341902861257548256 12410352 35 18131063857485046727 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18410016524809883906 960060 61 17967256386048500230 9709674 26 18189897694111363459 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 380.16 11.95 2.73 1.25 10.47 0.7 0.23 -8.13 2.9 -2.12 -0.2 -0.46 -0.08 0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 790.06 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 218.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 17 26 6 9 33 19 30 18 11 16 21 8 27 25 4 24 12 14 7 15 3 5 28 2 31 23 29 1 10 32 13 20 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -1.01 3 0.5 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 0.65 40 0.15 41 0.15 5 0.5 6 0.5 7 0.28 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 cation 6 13 15 16 17 18 19 rings 6 8 9 10 11 12 14 rings 19 0 0 0 0 0 0 0 1 1