REMARK Name = BDB008057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.326 0.228 0.016 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.091 -1.667 0.158 0.00 0.00 +0.131 A ATOM 3 C LIG 1 1.046 -1.010 -0.500 0.00 0.00 +0.021 A ATOM 4 C LIG 1 0.819 -1.722 -1.735 0.00 0.00 +0.006 A ATOM 5 C LIG 1 1.718 -2.787 -1.776 0.00 0.00 +0.049 A ATOM 6 C LIG 1 1.777 -3.704 -2.834 0.00 0.00 +0.046 A ATOM 7 C LIG 1 0.887 -3.523 -3.895 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -0.016 -2.469 -3.902 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 0.919 -4.626 -5.217 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -0.057 -1.563 -2.834 0.00 0.00 +0.012 A ATOM 11 N LIG 1 2.477 -2.720 -0.638 0.00 0.00 -0.349 N ATOM 12 H LIG 1 3.229 -3.355 -0.404 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 2.719 -1.369 1.428 0.00 0.00 +0.356 C ATOM 14 O LIG 1 2.356 -0.509 2.218 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 3.775 -2.211 1.618 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 5.564 -0.947 2.652 0.00 0.00 +0.048 C ATOM 17 C LIG 1 4.509 -2.021 2.837 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -1.147 0.341 -0.457 0.00 0.00 +0.239 C ATOM 19 N LIG 1 -1.996 -0.592 0.120 0.00 0.00 -0.309 N ATOM 20 H LIG 1 -1.580 -1.289 0.727 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -1.524 1.178 -1.274 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.440 -0.696 -0.137 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -3.716 -1.019 -1.613 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -3.994 -1.846 0.723 0.00 0.00 +0.031 C ATOM 25 C LIG 1 -4.163 0.599 0.267 0.00 0.00 +0.031 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 26 ATOM 26 N LIG 1 1.118 1.437 -0.254 0.00 0.00 -0.284 N ATOM 27 C LIG 1 1.533 1.763 -1.529 0.00 0.00 +0.329 C ATOM 28 O LIG 1 2.180 2.755 -1.840 0.00 0.00 -0.279 OA BRANCH 26 29 ATOM 29 C LIG 1 1.269 2.426 0.810 0.00 0.00 +0.149 C BRANCH 29 30 ATOM 30 C LIG 1 0.044 3.276 1.014 0.00 0.00 +0.040 A ATOM 31 C LIG 1 -0.994 2.862 1.854 0.00 0.00 +0.134 A ATOM 32 F LIG 1 -0.896 1.698 2.513 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -2.144 3.624 2.028 0.00 0.00 +0.077 A ATOM 34 C LIG 1 -2.262 4.828 1.349 0.00 0.00 +0.129 A ATOM 35 F LIG 1 -3.365 5.571 1.511 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -1.249 5.279 0.515 0.00 0.00 +0.077 A ATOM 37 C LIG 1 -0.106 4.500 0.357 0.00 0.00 +0.134 A ATOM 38 F LIG 1 0.873 4.966 -0.429 0.00 0.00 -0.205 F ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9