REMARK Name = BDB005170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.800 -0.619 -0.837 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.778 0.831 -0.256 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.998 1.094 0.615 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.723 2.162 0.087 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.869 2.651 0.673 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.293 2.035 1.846 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.585 0.954 2.392 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.708 2.611 2.641 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.100 2.637 -1.058 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.402 3.423 -1.620 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.430 0.470 1.771 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.926 1.947 -1.327 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -1.155 2.218 -2.236 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.378 0.963 0.420 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.046 -0.505 0.581 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.411 -1.093 -0.710 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.376 -2.114 -0.636 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.286 1.918 1.599 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.386 1.521 2.941 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.551 0.220 3.238 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -0.348 2.463 3.978 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -0.528 1.966 5.626 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -0.193 3.824 3.693 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.073 4.240 2.363 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.126 3.298 1.329 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.544 -0.797 0.775 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.409 -0.085 -0.020 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.004 0.465 -0.773 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.918 -1.671 1.560 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.852 -0.285 -0.041 0.00 0.00 +0.073 C ATOM 31 C LIG 1 4.240 -1.609 -0.715 0.00 0.00 +0.025 C ATOM 32 C LIG 1 5.611 -2.131 -0.287 0.00 0.00 +0.033 C ATOM 33 C LIG 1 6.569 -0.998 0.077 0.00 0.00 +0.115 C ATOM 34 C LIG 1 6.041 -0.160 1.245 0.00 0.00 +0.033 C ATOM 35 C LIG 1 4.512 -0.120 1.335 0.00 0.00 +0.025 C BRANCH 33 36 ATOM 36 O LIG 1 7.833 -1.549 0.413 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 8.409 -0.819 0.714 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 38 ATOM 38 C LIG 1 -2.384 -0.763 -2.254 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -3.140 -3.182 -1.823 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -2.563 -2.193 -2.846 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -1.240 -2.747 -3.402 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.557 -2.087 -4.024 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 6