MODEL 1 REMARK VINA RESULT: -104.242 0.000 0.000 REMARK INTER + INTRA: 54.326 REMARK INTER: 50.657 REMARK INTRA: 3.670 REMARK UNBOUND: 249.979 REMARK SMILES O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCCCCC1 REMARK SMILES IDX 13 1 2 2 1 3 3 4 4 6 5 7 6 8 12 9 7 10 10 11 8 12 11 13 9 14 REMARK SMILES IDX 14 15 15 16 19 17 16 18 18 19 17 20 20 21 21 22 22 23 23 24 REMARK SMILES IDX 24 25 27 26 25 27 26 28 28 29 29 30 30 31 31 32 34 34 33 35 REMARK SMILES IDX 32 36 REMARK H PARENT 3 5 REMARK Flexibility Score: 90.00 ROOT ATOM 1 C UNL 1 -33.906 -22.095 37.874 1.00 0.00 0.207 C ENDROOT BRANCH 1 2 ATOM 2 C UNL 1 -32.439 -22.628 37.929 1.00 0.00 0.247 C ATOM 3 O UNL 1 -31.757 -22.635 38.953 1.00 0.00 -0.272 OA ATOM 4 N UNL 1 -31.905 -23.001 36.704 1.00 0.00 -0.354 N ATOM 5 H UNL 1 -32.520 -23.104 35.904 1.00 0.00 0.163 HD BRANCH 4 6 ATOM 6 C UNL 1 -30.574 -23.570 36.607 1.00 0.00 0.120 C BRANCH 6 7 ATOM 7 C UNL 1 -29.528 -22.528 36.201 1.00 0.00 0.057 C BRANCH 7 8 ATOM 8 C UNL 1 -29.648 -22.158 34.744 1.00 0.00 -0.043 A ATOM 9 C UNL 1 -28.551 -22.280 33.882 1.00 0.00 0.043 A ATOM 10 C UNL 1 -30.873 -21.709 34.227 1.00 0.00 0.004 A ATOM 11 C UNL 1 -28.686 -21.952 32.537 1.00 0.00 0.123 A ATOM 12 C UNL 1 -30.997 -21.381 32.874 1.00 0.00 0.003 A ATOM 13 F UNL 1 -27.631 -22.074 31.721 1.00 0.00 -0.207 F ATOM 14 C UNL 1 -29.898 -21.504 32.026 1.00 0.00 0.039 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C UNL 1 -34.974 -23.168 37.677 1.00 0.00 0.002 A ATOM 16 C UNL 1 -36.229 -22.841 37.147 1.00 0.00 0.009 A ATOM 17 C UNL 1 -34.764 -24.508 38.002 1.00 0.00 0.117 A ATOM 18 C UNL 1 -37.186 -23.832 36.947 1.00 0.00 0.020 A ATOM 19 N UNL 1 -35.667 -25.495 37.792 1.00 0.00 -0.264 NA ATOM 20 C UNL 1 -36.860 -25.135 37.278 1.00 0.00 0.111 A ENDBRANCH 1 15 BRANCH 1 21 ATOM 21 N UNL 1 -34.236 -21.140 38.956 1.00 0.00 -0.318 N BRANCH 21 22 ATOM 22 C UNL 1 -33.485 -21.231 40.141 1.00 0.00 0.277 C ATOM 23 O UNL 1 -32.793 -20.292 40.535 1.00 0.00 -0.267 OA BRANCH 22 24 ATOM 24 C UNL 1 -33.490 -22.481 40.906 1.00 0.00 0.166 A ATOM 25 C UNL 1 -32.431 -22.937 41.664 1.00 0.00 0.231 A ATOM 26 N UNL 1 -34.493 -23.441 40.929 1.00 0.00 -0.211 NA ATOM 27 O UNL 1 -32.760 -24.148 42.188 1.00 0.00 -0.451 OA ATOM 28 C UNL 1 -34.007 -24.385 41.701 1.00 0.00 0.308 A ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 29 ATOM 29 C UNL 1 -35.165 -20.013 38.664 1.00 0.00 0.086 C BRANCH 29 30 ATOM 30 C UNL 1 -35.646 -20.009 37.196 1.00 0.00 0.025 C BRANCH 30 31 ATOM 31 C UNL 1 -35.875 -18.602 36.643 1.00 0.00 0.002 C BRANCH 31 32 ATOM 32 C UNL 1 -34.613 -17.781 36.403 1.00 0.00 0.000 CG0 ATOM 33 G UNL 1 -34.777 -16.435 35.708 1.00 0.00 0.000 G0 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 C UNL 1 -36.299 -19.982 39.699 1.00 0.00 0.025 C BRANCH 34 35 ATOM 35 C UNL 1 -36.453 -21.252 40.535 1.00 0.00 0.002 C BRANCH 35 36 ATOM 36 C UNL 1 -37.896 -21.497 40.966 1.00 0.00 0.000 CG0 ATOM 37 G UNL 1 -38.118 -21.598 42.470 1.00 0.00 0.000 G0 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 21 29 ENDBRANCH 1 21 TORSDOF 9 ENDMDL