REMARK Name = BDB019325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.298 -0.040 2.782 0.00 0.00 -0.273 OA ATOM 2 C LIG 1 -1.901 0.290 1.772 0.00 0.00 +0.243 C ATOM 3 C LIG 1 -1.451 0.122 0.281 0.00 0.00 +0.134 C ATOM 4 N LIG 1 -1.179 -1.283 -0.080 0.00 0.00 -0.281 NA ATOM 5 C LIG 1 0.222 -1.598 0.218 0.00 0.00 +0.071 C ATOM 6 C LIG 1 0.912 -0.237 0.506 0.00 0.00 +0.082 C ATOM 7 C LIG 1 2.277 -0.104 -0.088 0.00 0.00 +0.116 A ATOM 8 N LIG 1 2.924 -1.157 -0.688 0.00 0.00 -0.327 N ATOM 9 C LIG 1 2.337 -2.471 -0.836 0.00 0.00 +0.125 C ATOM 10 C LIG 1 4.159 -0.739 -1.103 0.00 0.00 +0.069 A ATOM 11 C LIG 1 4.202 0.599 -0.719 0.00 0.00 +0.089 A ATOM 12 C LIG 1 5.347 1.360 -0.994 0.00 0.00 +0.030 A ATOM 13 C LIG 1 6.421 0.746 -1.650 0.00 0.00 +0.002 A ATOM 14 C LIG 1 6.356 -0.597 -2.024 0.00 0.00 +0.002 A ATOM 15 C LIG 1 5.222 -1.373 -1.758 0.00 0.00 +0.028 A ATOM 16 N LIG 1 3.038 0.970 -0.090 0.00 0.00 -0.232 NA ATOM 17 C LIG 1 0.825 -2.366 -0.968 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -0.096 0.807 -0.016 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -2.629 0.716 -0.458 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -3.582 1.153 0.464 0.00 0.00 +0.040 A ATOM 21 C LIG 1 -4.766 1.747 0.085 0.00 0.00 +0.043 A ATOM 22 C LIG 1 -4.989 1.899 -1.284 0.00 0.00 +0.043 A ATOM 23 C LIG 1 -4.046 1.461 -2.230 0.00 0.00 +0.020 A ATOM 24 CL LIG 1 -6.450 2.632 -1.826 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 -2.852 0.860 -1.818 0.00 0.00 +0.009 A ATOM 26 N LIG 1 -3.155 0.896 1.758 0.00 0.00 -0.283 N ATOM 27 H LIG 1 -3.660 1.120 2.602 0.00 0.00 +0.155 HD ENDROOT BRANCH 18 28 ATOM 28 C LIG 1 0.047 2.238 0.483 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.240 3.298 -0.392 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.624 3.022 -1.650 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.141 4.629 0.017 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.510 5.911 -1.072 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 0.254 4.929 1.317 0.00 0.00 +0.023 A ATOM 34 C LIG 1 0.547 3.894 2.203 0.00 0.00 +0.002 A ATOM 35 C LIG 1 0.444 2.561 1.790 0.00 0.00 +0.007 A ENDBRANCH 18 28 BRANCH 4 36 ATOM 36 C LIG 1 -2.186 -2.310 0.125 0.00 0.00 +0.089 C BRANCH 36 37 ATOM 37 C LIG 1 -2.170 -2.992 1.459 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -2.916 -4.293 1.631 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -1.415 -4.283 1.673 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 3