REMARK Name = BDB019324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.685 -0.321 -0.064 0.00 0.00 +0.031 A ATOM 2 C LIG 1 4.567 -0.729 -0.820 0.00 0.00 +0.053 A ATOM 3 C LIG 1 3.310 -0.122 -0.646 0.00 0.00 +0.091 A ATOM 4 N LIG 1 2.114 -0.391 -1.273 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.248 0.449 -0.747 0.00 0.00 +0.116 A ATOM 6 C LIG 1 -0.217 0.540 -1.049 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -0.983 -0.594 -0.319 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -2.313 0.072 0.085 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -3.064 -0.648 1.181 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.325 -1.021 0.710 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.238 -1.702 1.486 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.852 -2.015 2.790 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -3.589 -1.647 3.286 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -5.946 -2.864 3.814 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -4.492 -0.607 -0.603 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -5.312 -0.759 -1.170 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.682 -0.954 2.478 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -1.861 1.436 0.459 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -3.360 0.050 -1.079 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -3.243 0.512 -2.205 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -0.891 1.861 -0.565 0.00 0.00 +0.071 C ATOM 22 C LIG 1 0.104 2.920 -0.060 0.00 0.00 +0.041 C ATOM 23 C LIG 1 1.157 2.324 0.865 0.00 0.00 +0.125 C ATOM 24 N LIG 1 1.854 1.257 0.181 0.00 0.00 -0.327 N ATOM 25 C LIG 1 3.172 0.908 0.276 0.00 0.00 +0.069 A ATOM 26 C LIG 1 4.240 1.372 1.039 0.00 0.00 +0.030 A ATOM 27 C LIG 1 5.482 0.741 0.842 0.00 0.00 +0.025 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -1.080 -1.936 -1.030 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.988 -3.118 -0.275 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.809 -3.034 1.054 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.085 -4.375 -0.875 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.981 -5.810 0.073 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -1.276 -4.478 -2.249 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.371 -3.319 -3.018 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.275 -2.060 -2.414 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 37 ATOM 36 C LIG 1 7.831 -0.945 0.944 0.00 0.00 +0.129 C ATOM 37 N LIG 1 6.954 -0.904 -0.227 0.00 0.00 -0.336 N ATOM 38 C LIG 1 7.099 -2.027 -1.152 0.00 0.00 +0.129 C ENDBRANCH 1 37 BRANCH 18 39 ATOM 39 C LIG 1 -2.853 2.413 0.897 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C LIG 1 -3.675 3.088 -0.158 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -3.226 4.359 -0.837 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -4.346 4.404 0.161 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 18 39 TORSDOF 4