REMARK Name = BDB005186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.782 0.879 0.295 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.646 -0.589 -0.173 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.362 -1.578 0.725 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.307 -2.283 -0.026 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -4.120 -3.256 0.515 0.00 0.00 +0.065 A ATOM 6 C LIG 1 -3.966 -3.518 1.874 0.00 0.00 +0.160 A ATOM 7 C LIG 1 -3.026 -2.822 2.645 0.00 0.00 +0.159 A ATOM 8 F LIG 1 -2.904 -3.094 3.951 0.00 0.00 -0.202 F ATOM 9 F LIG 1 -4.737 -4.453 2.446 0.00 0.00 -0.202 F ATOM 10 N LIG 1 -3.284 -1.852 -1.341 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.863 -2.203 -2.090 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.212 -1.841 2.078 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -2.333 -0.857 -1.542 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.100 -0.335 -2.619 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.117 -0.764 -0.220 0.00 0.00 +0.069 C ATOM 16 C LIG 1 0.379 0.612 -0.703 0.00 0.00 +0.150 C ATOM 17 N LIG 1 -0.687 1.597 -0.376 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.287 2.299 0.258 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 0.413 -1.983 -0.956 0.00 0.00 -0.004 A ATOM 20 C LIG 1 0.743 -3.136 -0.224 0.00 0.00 +0.145 A ATOM 21 F LIG 1 0.586 -3.127 1.110 0.00 0.00 -0.204 F ATOM 22 C LIG 1 1.234 -4.282 -0.850 0.00 0.00 +0.076 A ATOM 23 CL LIG 1 1.633 -5.681 0.070 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 1.404 -4.300 -2.232 0.00 0.00 +0.023 A ATOM 25 C LIG 1 1.076 -3.170 -2.979 0.00 0.00 +0.002 A ATOM 26 C LIG 1 0.584 -2.022 -2.349 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 1.685 1.000 0.016 0.00 0.00 +0.231 C ATOM 28 N LIG 1 2.801 0.315 -0.418 0.00 0.00 -0.311 N ATOM 29 H LIG 1 2.698 -0.316 -1.205 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 1.719 1.842 0.913 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 4.135 0.559 0.154 0.00 0.00 +0.078 C ATOM 32 C LIG 1 4.828 1.840 -0.357 0.00 0.00 +0.057 C ATOM 33 C LIG 1 6.147 1.030 -0.479 0.00 0.00 +0.067 C ATOM 34 C LIG 1 7.084 1.132 0.719 0.00 0.00 +0.041 C ATOM 35 C LIG 1 5.269 -0.252 -0.508 0.00 0.00 +0.057 C BRANCH 33 36 ATOM 36 O LIG 1 6.892 1.264 -1.694 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 7.197 2.186 -1.635 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 38 ATOM 38 C LIG 1 -3.162 1.518 0.031 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -4.965 3.214 0.389 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -3.496 2.872 0.723 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -3.363 2.767 2.251 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -2.618 4.027 0.216 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 6