REMARK Name = BDB007395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.712 0.806 -1.100 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -3.407 -0.162 0.076 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -4.208 -1.447 -0.083 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -5.082 -1.580 0.997 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.943 -2.646 1.137 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.918 -3.615 0.135 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.051 -3.502 -0.965 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.967 -4.975 0.246 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.917 -0.520 1.870 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -5.366 -0.422 2.770 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -4.186 -2.409 -1.081 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -3.893 0.326 1.462 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -3.453 1.248 2.128 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -1.844 -0.275 0.088 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -1.432 0.388 -1.240 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -2.438 1.461 -1.399 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -2.402 1.840 -2.347 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -1.257 -1.653 0.381 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -1.362 -2.174 1.683 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.966 -1.440 2.629 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -0.843 -3.425 2.016 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -0.994 -4.039 3.618 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -0.191 -4.185 1.051 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.061 -3.686 -0.245 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.588 -2.433 -0.578 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 -0.017 0.992 -1.374 0.00 0.00 +0.231 C ATOM 27 N LIG 1 0.858 0.810 -0.326 0.00 0.00 -0.311 N ATOM 28 H LIG 1 0.586 0.239 0.461 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 0.314 1.577 -2.408 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 2.258 1.210 -0.409 0.00 0.00 +0.073 C ATOM 31 C LIG 1 2.820 1.430 1.008 0.00 0.00 +0.026 C ATOM 32 C LIG 1 4.314 1.146 1.075 0.00 0.00 +0.046 C ATOM 33 C LIG 1 4.634 -0.314 0.716 0.00 0.00 +0.177 C ATOM 34 C LIG 1 3.653 -0.904 -0.309 0.00 0.00 +0.046 C ATOM 35 C LIG 1 3.071 0.178 -1.214 0.00 0.00 +0.026 C BRANCH 33 36 ATOM 36 O LIG 1 5.952 -0.368 0.135 0.00 0.00 -0.460 OA BRANCH 36 37 ATOM 37 C LIG 1 6.995 -0.431 1.011 0.00 0.00 +0.327 C ATOM 38 O LIG 1 6.879 -0.408 2.233 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 C LIG 1 8.358 -0.441 0.275 0.00 0.00 +0.109 C ATOM 40 C LIG 1 8.794 1.013 0.074 0.00 0.00 +0.039 C ATOM 41 C LIG 1 8.293 -1.179 -1.065 0.00 0.00 +0.039 C BRANCH 39 42 ATOM 42 N LIG 1 9.356 -1.145 1.117 0.00 0.00 -0.316 NA ATOM 43 H LIG 1 9.255 -0.810 2.079 0.00 0.00 +0.119 HD ATOM 44 H LIG 1 10.298 -0.897 0.823 0.00 0.00 +0.119 HD ENDBRANCH 39 42 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 45 ATOM 45 C LIG 1 -4.972 1.702 -1.121 0.00 0.00 +0.026 C BRANCH 45 47 ATOM 46 C LIG 1 -5.964 3.016 0.837 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -5.089 3.102 -0.430 0.00 0.00 -0.036 C ATOM 48 C LIG 1 -5.843 4.046 -1.404 0.00 0.00 +0.010 C ATOM 49 C LIG 1 -3.758 3.782 -0.086 0.00 0.00 +0.010 C ENDBRANCH 45 47 ENDBRANCH 1 45 TORSDOF 9