REMARK Name = BDB041164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.664 -0.854 -1.002 0.00 0.00 -0.324 N ATOM 2 H LIG 1 -0.065 -0.931 -1.820 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 -4.260 -0.767 -1.119 0.00 0.00 +0.169 A ATOM 4 N LIG 1 -2.991 -0.421 -0.819 0.00 0.00 -0.211 NA ATOM 5 C LIG 1 -1.994 -1.161 -1.347 0.00 0.00 +0.141 A ATOM 6 C LIG 1 -2.264 -2.263 -2.153 0.00 0.00 +0.099 A ATOM 7 CL LIG 1 -1.034 -3.244 -2.848 0.00 0.00 -0.078 Cl ATOM 8 C LIG 1 -3.592 -2.539 -2.392 0.00 0.00 +0.136 A ATOM 9 N LIG 1 -4.610 -1.815 -1.888 0.00 0.00 -0.234 NA BRANCH 3 11 ATOM 10 C LIG 1 -6.207 0.773 -1.289 0.00 0.00 +0.229 A ATOM 11 C LIG 1 -5.324 0.022 -0.526 0.00 0.00 +0.102 A ATOM 12 C LIG 1 -5.528 0.081 0.853 0.00 0.00 +0.062 A ATOM 13 N LIG 1 -6.522 0.837 1.392 0.00 0.00 -0.239 NA ATOM 14 C LIG 1 -7.309 1.515 0.549 0.00 0.00 +0.225 A ATOM 15 N LIG 1 -7.204 1.526 -0.780 0.00 0.00 -0.201 NA BRANCH 12 16 ATOM 16 C LIG 1 -4.654 -0.686 1.832 0.00 0.00 +0.039 C ATOM 17 C LIG 1 -5.270 -1.362 3.036 0.00 0.00 +0.010 C ATOM 18 C LIG 1 -4.745 -2.195 1.906 0.00 0.00 +0.010 C ENDBRANCH 12 16 BRANCH 10 20 ATOM 19 C LIG 1 -7.024 1.496 -3.375 0.00 0.00 +0.279 C ATOM 20 O LIG 1 -6.018 0.784 -2.662 0.00 0.00 -0.479 OA ENDBRANCH 10 20 ENDBRANCH 3 11 ENDBRANCH 1 5 BRANCH 1 21 ATOM 21 C LIG 1 -0.478 0.413 -0.307 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 C LIG 1 1.000 0.631 -0.080 0.00 0.00 -0.030 A ATOM 23 C LIG 1 1.689 1.648 -0.753 0.00 0.00 +0.006 A ATOM 24 C LIG 1 3.057 1.838 -0.538 0.00 0.00 +0.012 A ATOM 25 C LIG 1 3.768 1.009 0.339 0.00 0.00 +0.017 A ATOM 26 C LIG 1 3.076 0.005 1.024 0.00 0.00 +0.012 A ATOM 27 C LIG 1 1.708 -0.187 0.811 0.00 0.00 +0.006 A BRANCH 25 28 ATOM 28 C LIG 1 5.199 1.241 0.540 0.00 0.00 +0.142 A ATOM 29 N LIG 1 6.195 0.295 0.438 0.00 0.00 -0.327 N ATOM 30 C LIG 1 7.403 0.898 0.627 0.00 0.00 +0.120 A ATOM 31 C LIG 1 7.117 2.232 0.861 0.00 0.00 +0.162 A ATOM 32 N LIG 1 5.742 2.424 0.784 0.00 0.00 -0.224 NA BRANCH 31 33 ATOM 33 C LIG 1 8.069 3.358 1.137 0.00 0.00 +0.436 C ATOM 34 F LIG 1 7.994 4.340 0.201 0.00 0.00 -0.164 F ATOM 35 F LIG 1 9.364 2.933 1.146 0.00 0.00 -0.164 F ATOM 36 F LIG 1 7.848 3.939 2.345 0.00 0.00 -0.164 F ENDBRANCH 31 33 BRANCH 29 37 ATOM 37 C LIG 1 6.022 -1.120 0.032 0.00 0.00 +0.089 C ATOM 38 C LIG 1 7.060 -2.196 0.262 0.00 0.00 +0.027 C ATOM 39 C LIG 1 5.783 -2.216 1.045 0.00 0.00 +0.027 C ENDBRANCH 29 37 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 9