REMARK Name = BDB019316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.839 -0.088 -1.014 0.00 0.00 +0.039 A ATOM 2 C LIG 1 5.042 0.758 -0.226 0.00 0.00 +0.043 A ATOM 3 C LIG 1 3.732 0.356 0.075 0.00 0.00 +0.090 A ATOM 4 N LIG 1 2.771 1.011 0.830 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.739 0.211 0.785 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.360 0.204 1.317 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -0.638 0.970 0.436 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -1.929 0.117 0.541 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.848 0.268 -0.655 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.091 0.745 -0.231 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.133 0.989 -1.101 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.900 0.742 -2.454 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -3.656 0.268 -2.905 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -6.159 1.024 -3.594 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -4.098 0.927 1.142 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -4.875 1.260 1.693 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.615 0.027 -2.001 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -1.492 -1.258 0.875 0.00 0.00 -0.279 NA ATOM 19 C LIG 1 -2.872 0.593 1.709 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -2.611 0.655 2.901 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -0.053 -1.286 1.098 0.00 0.00 +0.089 C ATOM 22 C LIG 1 0.868 -1.810 -0.038 0.00 0.00 +0.143 C ATOM 23 N LIG 1 1.996 -0.907 0.052 0.00 0.00 -0.326 N ATOM 24 C LIG 1 3.256 -0.864 -0.425 0.00 0.00 +0.069 A ATOM 25 C LIG 1 4.019 -1.716 -1.222 0.00 0.00 +0.029 A ATOM 26 C LIG 1 5.324 -1.298 -1.508 0.00 0.00 +0.015 A ENDROOT BRANCH 7 27 ATOM 27 C LIG 1 -0.773 2.462 0.688 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -1.026 3.318 -0.397 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -1.129 2.795 -1.629 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -1.173 4.695 -0.220 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -1.492 5.722 -1.565 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -1.071 5.247 1.053 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -0.822 4.416 2.144 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -0.676 3.036 1.964 0.00 0.00 +0.007 A ENDBRANCH 7 27 BRANCH 1 38 ATOM 35 N LIG 1 7.880 1.192 -0.590 0.00 0.00 -0.325 N ATOM 36 H LIG 1 8.863 1.333 -0.785 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 7.543 1.465 0.322 0.00 0.00 +0.145 HD ATOM 38 C LIG 1 7.239 0.270 -1.371 0.00 0.00 +0.242 C ATOM 39 O LIG 1 7.818 -0.262 -2.310 0.00 0.00 -0.270 OA ENDBRANCH 1 38 BRANCH 18 40 ATOM 40 C LIG 1 -2.160 -2.401 0.293 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -1.935 -3.621 1.138 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -0.974 -4.707 0.720 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.454 -4.956 0.662 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 18 40 TORSDOF 4