REMARK Name = BDB017702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 4.137 3.699 -0.844 0.00 0.00 -0.268 OA ATOM 2 C LIG 1 3.877 2.502 -0.754 0.00 0.00 +0.254 A ATOM 3 C LIG 1 4.870 1.519 -0.243 0.00 0.00 +0.038 A ATOM 4 C LIG 1 6.181 2.064 0.257 0.00 0.00 +0.044 C ATOM 5 C LIG 1 6.864 1.102 1.235 0.00 0.00 +0.023 C ATOM 6 C LIG 1 6.860 -0.320 0.688 0.00 0.00 +0.102 C ATOM 7 N LIG 1 5.506 -0.714 0.319 0.00 0.00 -0.343 N ATOM 8 H LIG 1 5.091 -1.419 0.922 0.00 0.00 +0.146 HD ATOM 9 C LIG 1 4.584 0.204 -0.172 0.00 0.00 +0.045 A ATOM 10 C LIG 1 3.255 -0.277 -0.615 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.312 0.660 -1.062 0.00 0.00 +0.051 A ATOM 12 C LIG 1 1.039 0.267 -1.482 0.00 0.00 +0.031 A ATOM 13 C LIG 1 0.677 -1.087 -1.471 0.00 0.00 -0.031 A ATOM 14 C LIG 1 1.620 -2.033 -1.050 0.00 0.00 +0.005 A ATOM 15 C LIG 1 2.894 -1.632 -0.631 0.00 0.00 +0.012 A ATOM 16 N LIG 1 2.652 2.015 -1.109 0.00 0.00 -0.322 N ATOM 17 H LIG 1 1.988 2.697 -1.449 0.00 0.00 +0.169 HD ENDROOT BRANCH 13 18 ATOM 18 C LIG 1 -0.699 -1.520 -1.934 0.00 0.00 +0.120 C BRANCH 18 19 ATOM 19 N LIG 1 -1.774 -0.835 -1.206 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 -1.923 -1.266 0.205 0.00 0.00 +0.075 C ATOM 21 C LIG 1 -2.820 -0.223 0.945 0.00 0.00 +0.125 C ATOM 22 N LIG 1 -4.154 -0.102 0.308 0.00 0.00 -0.311 N ATOM 23 C LIG 1 -4.125 -0.096 -1.179 0.00 0.00 +0.125 C ATOM 24 C LIG 1 -2.634 -2.624 0.118 0.00 0.00 +0.022 C ATOM 25 C LIG 1 -3.436 -2.547 -1.183 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -3.123 -1.151 -1.738 0.00 0.00 +0.075 C BRANCH 22 27 ATOM 27 C LIG 1 -5.024 0.857 0.849 0.00 0.00 +0.144 A ATOM 28 N LIG 1 -5.792 1.623 0.037 0.00 0.00 -0.133 NA ATOM 29 N LIG 1 -6.675 2.562 0.536 0.00 0.00 -0.136 NA ATOM 30 C LIG 1 -6.790 2.707 1.863 0.00 0.00 +0.152 A ATOM 31 CL LIG 1 -7.910 3.886 2.392 0.00 0.00 -0.060 Cl ATOM 32 C LIG 1 -6.062 1.948 2.748 0.00 0.00 +0.045 A ATOM 33 C LIG 1 -5.171 1.007 2.228 0.00 0.00 +0.048 A ENDBRANCH 22 27 ENDBRANCH 18 19 ENDBRANCH 13 18 TORSDOF 3