REMARK Name = BDB007373 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.191 -1.046 0.523 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -3.262 0.464 0.178 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -4.298 1.175 1.047 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -5.220 1.827 0.227 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -6.278 2.561 0.720 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -6.415 2.621 2.106 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.518 1.952 2.954 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -7.713 3.522 2.790 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.913 1.603 -1.102 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -5.421 1.964 -1.897 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -4.453 1.215 2.425 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -3.784 0.810 -1.243 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -3.296 0.497 -2.316 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -1.797 0.927 0.324 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -1.222 0.016 1.424 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -2.205 -1.084 1.633 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.678 -1.964 1.627 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -1.562 2.422 0.495 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -1.258 3.203 -0.633 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.149 2.605 -1.829 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -1.045 4.579 -0.533 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -0.662 5.512 -1.929 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -1.134 5.208 0.705 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -1.433 4.455 1.838 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.644 3.075 1.735 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 0.152 -0.573 1.028 0.00 0.00 +0.231 C ATOM 27 N LIG 1 1.139 0.365 0.803 0.00 0.00 -0.311 N ATOM 28 H LIG 1 0.875 1.339 0.728 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 0.345 -1.785 0.952 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 2.448 -0.016 0.281 0.00 0.00 +0.075 C ATOM 31 C LIG 1 2.389 -0.278 -1.224 0.00 0.00 +0.037 C ATOM 32 C LIG 1 3.758 -0.709 -1.763 0.00 0.00 +0.086 C ATOM 33 N LIG 1 4.892 -0.192 -0.976 0.00 0.00 -0.300 NA ATOM 34 C LIG 1 4.603 1.144 -0.459 0.00 0.00 +0.086 C ATOM 35 C LIG 1 3.496 1.062 0.597 0.00 0.00 +0.037 C BRANCH 33 36 ATOM 36 C LIG 1 6.151 -0.261 -1.736 0.00 0.00 +0.118 C BRANCH 36 37 ATOM 37 C LIG 1 7.368 -0.811 -0.936 0.00 0.00 +0.073 C ATOM 38 C LIG 1 7.129 -2.257 -0.493 0.00 0.00 +0.042 C ATOM 39 C LIG 1 7.739 0.050 0.273 0.00 0.00 +0.042 C BRANCH 37 40 ATOM 40 O LIG 1 8.506 -0.831 -1.815 0.00 0.00 -0.388 OA ATOM 41 H LIG 1 8.727 0.089 -2.038 0.00 0.00 +0.210 HD ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 42 ATOM 42 C LIG 1 -2.808 -2.009 -0.630 0.00 0.00 +0.026 C BRANCH 42 44 ATOM 43 C LIG 1 -2.421 -4.166 0.761 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -3.112 -3.532 -0.453 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -2.607 -4.258 -1.719 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -4.629 -3.772 -0.339 0.00 0.00 +0.010 C ENDBRANCH 42 44 ENDBRANCH 1 42 TORSDOF 8