REMARK Name = BDB007432 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.480 0.633 -1.311 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.106 0.045 0.060 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.287 -0.209 0.983 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -2.065 0.418 2.209 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.957 0.362 3.259 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.137 -0.349 3.049 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.401 -0.965 1.815 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.298 -0.459 4.315 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -0.872 1.116 2.176 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -0.504 1.692 2.919 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.477 -0.888 0.767 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -0.259 1.018 0.937 0.00 0.00 +0.230 C ATOM 13 O LIG 1 0.777 1.585 0.635 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.194 -1.163 -0.288 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.387 -0.811 -1.681 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.317 0.399 -2.180 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 0.350 1.181 -2.093 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.857 -2.535 -0.250 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.692 -3.339 0.890 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.062 -2.882 1.903 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -1.296 -4.593 0.988 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.081 -5.562 2.394 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -2.081 -5.069 -0.059 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -2.261 -4.286 -1.199 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.658 -3.028 -1.294 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.910 -0.545 -1.627 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.659 -1.624 -1.201 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.200 -2.496 -0.973 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.402 0.531 -1.959 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.087 -1.531 -0.967 0.00 0.00 +0.104 C BRANCH 30 31 ATOM 31 C LIG 1 4.414 -1.512 0.529 0.00 0.00 +0.022 C BRANCH 31 32 ATOM 32 C LIG 1 3.905 -0.267 1.260 0.00 0.00 -0.007 C ATOM 33 C LIG 1 4.558 1.046 0.804 0.00 0.00 +0.035 C ATOM 34 C LIG 1 4.617 1.939 2.047 0.00 0.00 +0.115 C ATOM 35 C LIG 1 3.966 1.143 3.174 0.00 0.00 +0.031 C ATOM 36 C LIG 1 4.182 -0.307 2.762 0.00 0.00 +0.006 C BRANCH 34 37 ATOM 37 O LIG 1 5.984 2.186 2.370 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 5.993 2.788 3.134 0.00 0.00 +0.210 HD ENDBRANCH 34 37 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 39 ATOM 39 C LIG 1 -1.925 2.112 -1.283 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -2.998 4.151 -2.262 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -2.643 2.676 -2.545 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -3.950 1.913 -2.825 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -1.756 2.631 -3.798 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 8