REMARK Name = BDB005169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.568 -1.099 0.252 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.388 0.451 0.181 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.209 1.143 1.255 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.150 1.975 0.659 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.039 2.743 1.385 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -3.967 2.659 2.773 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.030 1.825 3.392 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.046 3.591 3.748 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.034 1.901 -0.718 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.573 2.432 -1.377 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.140 1.055 2.631 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.002 1.057 -1.111 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -1.666 0.839 -2.265 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 0.159 0.690 0.188 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.711 -0.707 0.504 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.251 -1.615 -0.168 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.094 -2.556 0.182 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.676 1.848 1.016 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.383 3.151 0.588 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.301 3.315 -0.546 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.796 4.263 1.302 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.399 5.835 0.772 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 1.529 4.103 2.464 0.00 0.00 +0.023 A ATOM 24 C LIG 1 1.861 2.820 2.893 0.00 0.00 +0.002 A ATOM 25 C LIG 1 1.443 1.702 2.178 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 2.131 -1.018 0.015 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.426 -0.615 -1.278 0.00 0.00 -0.311 N ATOM 28 H LIG 1 1.617 -0.466 -1.877 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.920 -1.660 0.719 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.719 -0.947 -1.904 0.00 0.00 +0.078 C ATOM 31 C LIG 1 4.969 -0.388 -1.182 0.00 0.00 +0.057 C ATOM 32 C LIG 1 5.547 -0.011 -2.567 0.00 0.00 +0.067 C ATOM 33 C LIG 1 6.218 1.354 -2.603 0.00 0.00 +0.041 C ATOM 34 C LIG 1 4.085 -0.049 -3.111 0.00 0.00 +0.057 C BRANCH 32 35 ATOM 35 O LIG 1 6.453 -0.969 -3.151 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 6.007 -1.833 -3.097 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 37 ATOM 37 C LIG 1 -2.733 -1.697 -0.568 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -2.112 -4.192 -0.236 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -3.230 -3.134 -0.204 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -3.883 -3.144 1.191 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -4.310 -3.539 -1.237 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 6