65434366 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 9 8 8 7 7 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 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 12 13 14 15 15 16 16 17 18 18 19 19 20 21 21 21 14 13 21 8 6 7 8 10 34 35 10 11 12 22 23 9 13 14 15 16 24 25 26 27 18 19 17 28 17 29 30 20 31 20 32 33 36 37 38 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 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 -0.7642 -1.717 -0.6985 1.1055 1.9892 1.5017 2.1114 -0.249 -1.2128 1.9297 1.4513 2.2192 -1.9139 -1.431 2.3073 1.8289 2.2566 -2.8336 -2.3506 -3.0521 -2.478 3.0778 1.8197 1.1204 2.9346 2.5617 1.2521 2.6425 1.7892 2.5501 -3.4146 -2.5201 -3.7678 2.2967 1.7162 -2.1941 -2.2302 -3.5522 -0.7075 1.3272 2.3728 1.1965 -1.1213 -0.0208 2.2316 1.3783 0.3303 -1.1396 -0.0607 3.2302 0.3388 -0.6892 -2.2984 -1.2195 -2.3384 -0.6723 -1.7003 -1.6916 1.2537 1.7489 2.7533 0.8033 4.0182 2.7511 3.7002 -3.1774 -1.2507 -3.2407 -0.7326 -2.494 -2.4795 -1.9412 -0.2884 2.116 0.3584 1.3431 -2.6563 1.5568 -1.4593 -0.4889 -1.9322 0.1941 -0.7765 -0.8737 -0.5666 -0.5207 1.5876 0.3572 0.6393 -1.4932 0.158 2.2662 1.5514 0.9184 -1.214 -0.0083 2.7607 -0.959 -1.6946 2.1576 0.1021 1.2796 0.564 -0.3866 3.3511 2.0799 1.832 -1.9356 0.2078 -2.4379 -2.4366 3.3731 3.341 2.5664 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E672FE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.1554 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 17415872173943782780 11578080 2 17552872542931594925 12423570 1 11979067296495258900 128993 33 13037759954522514362 13083527 12 17900784379756842666 13299463 15 15502669147690989082 13583140 156 18044124387040864833 14787075 74 16975337760740123665 14817 1 13625763436013078673 15207287 21 16156496129697992017 15209289 33 18267318705948794668 15664445 248 12542424417644020451 15852999 172 15431414300278549177 15881359 60 18055609769070613815 16945 1 17770810053570037292 17492 54 12907523914735661723 18981168 100 16486965224125000232 20511035 2 16915954962953031189 21330990 113 14158421972880542757 21731516 1 18115027394209640682 23419403 2 15364383626585246080 23557571 272 15791999138976829851 23598288 3 17392772362467882554 23728640 28 16964041944938171835 3797600 57 17763457722421123055 4340502 62 17901388119516210811 5845 1 18046889507980460112 81228 2 17399480483098990664 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 403.2 4.39 2.99 2.4 1.45 1.11 -0.58 -1.17 -0.99 -2.27 -0.17 0.73 -0.11 -1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 860.957 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 17 25 14 21 7 27 26 12 18 22 13 8 16 10 19 15 24 2 20 4 23 3 9 11 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.19 10 0.1 11 -0.15 13 0.08 14 0.19 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.28 24 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.4 4 -0.48 5 -0.9 6 0.12 7 0.3 8 0.54 9 0.09 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 6 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 6 6 10 11 15 16 17 rings 6 9 13 14 18 19 20 rings 21 0 0 0 0 0 0 0 1 1