REMARK Name = BDB064427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.304 -0.396 -1.232 0.00 0.00 -0.315 N ATOM 2 C LIG 1 -0.470 0.617 -0.849 0.00 0.00 +0.167 A ATOM 3 C LIG 1 0.707 -0.014 -0.478 0.00 0.00 +0.148 A ATOM 4 C LIG 1 1.759 0.805 -0.020 0.00 0.00 +0.151 A ATOM 5 N LIG 1 1.550 2.146 0.015 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 0.345 2.610 -0.371 0.00 0.00 +0.226 A ATOM 7 CL LIG 1 0.161 4.311 -0.306 0.00 0.00 -0.041 Cl ATOM 8 N LIG 1 0.612 -1.379 -0.668 0.00 0.00 -0.231 NA ATOM 9 N LIG 1 -0.726 1.935 -0.833 0.00 0.00 -0.198 NA ATOM 10 C LIG 1 -0.613 -1.572 -1.111 0.00 0.00 +0.201 A ENDROOT BRANCH 4 11 ATOM 11 N LIG 1 2.978 0.259 0.389 0.00 0.00 -0.323 N ATOM 12 H LIG 1 3.067 -0.699 0.056 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 4.136 1.103 0.174 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 C LIG 1 5.384 0.330 0.533 0.00 0.00 -0.029 A ATOM 15 C LIG 1 6.240 -0.156 -0.466 0.00 0.00 +0.020 A ATOM 16 C LIG 1 7.382 -0.878 -0.117 0.00 0.00 +0.018 A ATOM 17 BR LIG 1 8.531 -1.524 -1.473 0.00 0.00 -0.050 Br ATOM 18 C LIG 1 7.683 -1.131 1.220 0.00 0.00 +0.015 A ATOM 19 C LIG 1 6.832 -0.659 2.219 0.00 0.00 +0.001 A ATOM 20 C LIG 1 5.688 0.064 1.878 0.00 0.00 +0.005 A ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 C LIG 1 -2.655 -0.249 -1.726 0.00 0.00 +0.131 C BRANCH 21 23 ATOM 22 C LIG 1 -3.753 0.335 0.520 0.00 0.00 +0.148 C ATOM 23 C LIG 1 -3.736 -0.610 -0.705 0.00 0.00 +0.043 C ATOM 24 C LIG 1 -5.134 -0.475 -1.280 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -6.039 0.043 -0.198 0.00 0.00 +0.024 C ATOM 26 C LIG 1 -6.266 -1.330 -0.781 0.00 0.00 +0.010 C ATOM 27 C LIG 1 -5.214 0.286 1.033 0.00 0.00 +0.147 C BRANCH 22 28 ATOM 28 O LIG 1 -2.848 -0.119 1.519 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -3.373 -0.727 2.083 0.00 0.00 +0.210 HD ENDBRANCH 22 28 BRANCH 27 30 ATOM 30 O LIG 1 -5.358 -0.809 1.941 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 -6.306 -0.866 2.152 0.00 0.00 +0.210 HD ENDBRANCH 27 30 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 7