REMARK Name = BDB017890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.416 -0.496 2.061 0.00 0.00 -0.016 A ATOM 2 C LIG 1 -2.777 -1.335 1.135 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -1.700 -0.832 0.422 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -0.902 -1.491 -0.608 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.094 -0.608 -1.012 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.043 0.700 -0.347 0.00 0.00 +0.192 C ATOM 7 O LIG 1 -1.150 -2.598 -1.048 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.229 0.464 0.569 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -1.833 1.310 1.485 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -2.919 0.825 2.224 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.316 1.878 -1.292 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.314 1.789 -2.286 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.576 2.861 -3.144 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.854 4.043 -3.015 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -1.176 5.362 -4.071 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 0.123 4.165 -2.032 0.00 0.00 +0.020 A ATOM 17 C LIG 1 0.386 3.092 -1.173 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 -5.319 -2.208 2.387 0.00 0.00 +0.046 C ATOM 19 C LIG 1 -4.599 -0.959 2.912 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -4.152 -1.198 4.358 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 -5.583 0.084 2.932 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 -5.682 0.400 2.017 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 1.012 0.963 0.583 0.00 0.00 -0.342 OA BRANCH 23 24 ATOM 24 C LIG 1 2.335 0.589 0.216 0.00 0.00 +0.241 C BRANCH 24 25 ATOM 25 C LIG 1 3.361 1.247 1.138 0.00 0.00 +0.294 C ATOM 26 F LIG 1 3.103 0.940 2.438 0.00 0.00 -0.201 F ATOM 27 F LIG 1 3.266 2.599 1.029 0.00 0.00 -0.201 F BRANCH 25 28 ATOM 28 C LIG 1 4.788 0.804 0.809 0.00 0.00 +0.233 C BRANCH 28 29 ATOM 29 O LIG 1 5.756 1.399 1.682 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 5.361 1.424 2.575 0.00 0.00 +0.210 HD ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 31 ATOM 31 C LIG 1 0.779 -0.821 -2.286 0.00 0.00 +0.146 C BRANCH 31 32 ATOM 32 C LIG 1 2.091 -1.571 -2.180 0.00 0.00 -0.030 A ATOM 33 C LIG 1 2.181 -2.806 -1.519 0.00 0.00 +0.006 A ATOM 34 C LIG 1 3.401 -3.483 -1.433 0.00 0.00 +0.020 A ATOM 35 C LIG 1 4.539 -2.938 -2.020 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 6.041 -3.767 -1.907 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 4.466 -1.726 -2.701 0.00 0.00 +0.020 A ATOM 38 C LIG 1 3.247 -1.050 -2.788 0.00 0.00 +0.006 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 10