REMARK Name = BDB041231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.483 -0.845 0.133 0.00 0.00 -0.322 N ATOM 2 H LIG 1 -0.061 -1.375 -0.626 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.409 -2.264 -0.181 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.882 -1.000 0.091 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.668 0.051 0.395 0.00 0.00 -0.207 NA ATOM 6 C LIG 1 -3.991 -0.158 0.418 0.00 0.00 +0.181 A ATOM 7 N LIG 1 -4.599 -1.322 0.163 0.00 0.00 -0.231 NA ATOM 8 C LIG 1 -3.784 -2.355 -0.132 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.817 0.978 0.763 0.00 0.00 +0.124 A ATOM 10 N LIG 1 -6.074 1.222 0.263 0.00 0.00 -0.256 N ATOM 11 N LIG 1 -6.634 2.369 0.703 0.00 0.00 -0.177 NA ATOM 12 C LIG 1 -5.715 2.863 1.531 0.00 0.00 +0.155 A ATOM 13 C LIG 1 -4.571 2.051 1.602 0.00 0.00 +0.089 A ATOM 14 CL LIG 1 -3.213 2.388 2.564 0.00 0.00 -0.080 Cl BRANCH 10 15 ATOM 15 C LIG 1 -6.780 0.400 -0.759 0.00 0.00 +0.108 C ATOM 16 C LIG 1 -8.276 0.471 -0.972 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -7.669 -0.759 -0.369 0.00 0.00 +0.029 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -2.073 -4.582 -0.575 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -1.536 -3.268 -0.495 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 -0.011 0.528 0.205 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 1.498 0.539 0.103 0.00 0.00 -0.030 A ATOM 22 C LIG 1 2.280 -0.049 1.108 0.00 0.00 +0.006 A ATOM 23 C LIG 1 3.674 -0.050 1.015 0.00 0.00 +0.012 A ATOM 24 C LIG 1 4.316 0.548 -0.075 0.00 0.00 +0.017 A ATOM 25 C LIG 1 3.536 1.118 -1.090 0.00 0.00 +0.012 A ATOM 26 C LIG 1 2.140 1.117 -1.001 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 5.777 0.534 -0.146 0.00 0.00 +0.141 A ATOM 28 N LIG 1 6.582 1.638 -0.333 0.00 0.00 -0.333 N ATOM 29 C LIG 1 6.158 3.015 -0.427 0.00 0.00 +0.150 C ATOM 30 C LIG 1 7.886 1.222 -0.348 0.00 0.00 +0.119 A ATOM 31 C LIG 1 7.849 -0.144 -0.132 0.00 0.00 +0.162 A ATOM 32 N LIG 1 6.528 -0.543 0.006 0.00 0.00 -0.224 NA BRANCH 31 33 ATOM 33 C LIG 1 8.994 -1.110 -0.040 0.00 0.00 +0.436 C ATOM 34 F LIG 1 10.197 -0.481 -0.161 0.00 0.00 -0.164 F ATOM 35 F LIG 1 8.957 -2.054 -1.017 0.00 0.00 -0.164 F ATOM 36 F LIG 1 9.026 -1.767 1.150 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8