REMARK Name = BDB056209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.502 -0.401 -0.573 0.00 0.00 +0.090 C ATOM 2 C LIG 1 -0.096 0.018 -0.111 0.00 0.00 +0.034 C ATOM 3 C LIG 1 0.974 -0.912 -0.716 0.00 0.00 +0.072 C ATOM 4 C LIG 1 0.623 -2.392 -0.424 0.00 0.00 +0.099 C ATOM 5 N LIG 1 -0.723 -2.754 -0.896 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 -0.756 -2.653 -1.911 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.740 -1.889 -0.283 0.00 0.00 +0.093 C ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 2.350 -0.449 -0.433 0.00 0.00 -0.283 NA ATOM 9 C LIG 1 3.044 -0.755 0.838 0.00 0.00 +0.033 C ATOM 10 C LIG 1 2.197 -0.484 2.098 0.00 0.00 +0.029 C ATOM 11 C LIG 1 3.611 -2.191 0.949 0.00 0.00 +0.029 C ATOM 12 C LIG 1 4.230 0.254 0.908 0.00 0.00 +0.135 C ATOM 13 N LIG 1 5.128 0.198 -0.244 0.00 0.00 -0.267 N ATOM 14 C LIG 1 4.657 -0.150 -1.504 0.00 0.00 +0.234 C ATOM 15 O LIG 1 5.371 -0.160 -2.513 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 3.219 -0.669 -1.616 0.00 0.00 +0.181 C BRANCH 13 17 ATOM 17 C LIG 1 6.384 0.859 -0.101 0.00 0.00 +0.055 A ATOM 18 C LIG 1 6.730 2.030 -0.801 0.00 0.00 +0.062 A ATOM 19 CL LIG 1 5.601 2.904 -1.782 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 7.994 2.605 -0.625 0.00 0.00 +0.022 A ATOM 21 C LIG 1 8.915 2.031 0.252 0.00 0.00 +0.002 A ATOM 22 C LIG 1 8.571 0.887 0.967 0.00 0.00 +0.002 A ATOM 23 C LIG 1 7.312 0.307 0.796 0.00 0.00 +0.025 A ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 1 26 ATOM 24 N LIG 1 -3.833 0.275 -0.442 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -3.894 -0.103 -1.378 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -2.580 0.433 0.110 0.00 0.00 +0.218 C ATOM 27 O LIG 1 -2.361 1.156 1.075 0.00 0.00 -0.275 OA BRANCH 24 28 ATOM 28 C LIG 1 -4.958 1.111 -0.026 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 C LIG 1 -5.146 2.213 -1.035 0.00 0.00 +0.216 A ATOM 30 O LIG 1 -4.949 1.887 -2.358 0.00 0.00 -0.446 OA ATOM 31 C LIG 1 -5.194 3.050 -3.023 0.00 0.00 +0.217 A ATOM 32 C LIG 1 -5.531 4.006 -2.099 0.00 0.00 +0.152 A ATOM 33 N LIG 1 -5.509 3.466 -0.839 0.00 0.00 -0.220 NA ENDBRANCH 28 29 BRANCH 28 34 ATOM 34 C LIG 1 -6.245 0.276 0.082 0.00 0.00 +0.035 C BRANCH 34 36 ATOM 35 C LIG 1 -7.485 -1.680 1.061 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -6.182 -0.877 1.106 0.00 0.00 -0.015 C ATOM 37 C LIG 1 -5.931 -0.381 2.531 0.00 0.00 +0.007 C ENDBRANCH 34 36 ENDBRANCH 28 34 ENDBRANCH 24 28 ENDBRANCH 1 26 TORSDOF 7