REMARK Name = BDB047911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.974 -0.190 -1.607 0.00 0.00 +0.009 A ATOM 2 C LIG 1 4.979 -0.227 -3.004 0.00 0.00 +0.128 A ATOM 3 F LIG 1 6.133 -0.087 -3.673 0.00 0.00 -0.205 F ATOM 4 C LIG 1 3.804 -0.410 -3.728 0.00 0.00 +0.042 A ATOM 5 C LIG 1 2.591 -0.555 -3.054 0.00 0.00 +0.048 A ATOM 6 C LIG 1 2.567 -0.496 -1.661 0.00 0.00 +0.122 A ATOM 7 C LIG 1 3.749 -0.334 -0.937 0.00 0.00 +0.053 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 6.263 -0.017 -0.847 0.00 0.00 +0.149 C BRANCH 8 10 ATOM 9 C LIG 1 8.419 -1.260 -0.972 0.00 0.00 +0.403 C ATOM 10 N LIG 1 7.051 -1.247 -0.755 0.00 0.00 -0.252 N ATOM 11 O LIG 1 9.135 -2.222 -0.712 0.00 0.00 -0.226 OA BRANCH 9 13 ATOM 12 C LIG 1 10.284 -0.104 -1.793 0.00 0.00 +0.282 C ATOM 13 O LIG 1 8.885 -0.101 -1.507 0.00 0.00 -0.454 OA ENDBRANCH 9 13 BRANCH 10 14 ATOM 14 C LIG 1 6.486 -2.401 -0.053 0.00 0.00 +0.231 C BRANCH 14 15 ATOM 15 C LIG 1 6.562 -2.247 1.458 0.00 0.00 +0.322 C ATOM 16 O LIG 1 6.746 -1.220 2.092 0.00 0.00 -0.249 OA BRANCH 15 17 ATOM 17 O LIG 1 6.324 -3.406 2.109 0.00 0.00 -0.480 OA ATOM 18 H LIG 1 6.422 -3.163 3.054 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 6 19 ATOM 19 O LIG 1 1.418 -0.679 -0.941 0.00 0.00 -0.486 OA BRANCH 19 20 ATOM 20 C LIG 1 0.416 0.303 -1.250 0.00 0.00 +0.288 C BRANCH 20 21 ATOM 21 C LIG 1 -0.738 0.218 -0.308 0.00 0.00 +0.120 A ATOM 22 C LIG 1 -0.782 -0.219 1.000 0.00 0.00 +0.129 A ATOM 23 C LIG 1 0.205 -0.756 1.953 0.00 0.00 +0.088 C ATOM 24 O LIG 1 -2.070 -0.107 1.439 0.00 0.00 -0.440 OA ATOM 25 C LIG 1 -2.756 0.401 0.366 0.00 0.00 +0.228 A ATOM 26 N LIG 1 -2.002 0.619 -0.696 0.00 0.00 -0.210 NA BRANCH 25 27 ATOM 27 C LIG 1 -4.186 0.631 0.549 0.00 0.00 +0.037 A ATOM 28 C LIG 1 -4.850 0.281 1.728 0.00 0.00 +0.013 A ATOM 29 C LIG 1 -6.223 0.516 1.876 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -6.983 1.114 0.855 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -6.308 1.458 -0.326 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -4.934 1.219 -0.476 0.00 0.00 +0.013 A BRANCH 30 33 ATOM 33 C LIG 1 -8.488 1.363 1.057 0.00 0.00 -0.013 C ATOM 34 C LIG 1 -9.208 0.020 1.304 0.00 0.00 +0.015 C ATOM 35 C LIG 1 -9.178 2.036 -0.150 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -8.702 2.286 2.276 0.00 0.00 +0.015 C ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 6 19 TORSDOF 11