REMARK Name = BDB016635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.446 -1.052 -0.033 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.254 -1.581 0.522 0.00 0.00 +0.045 A ATOM 3 C LIG 1 4.085 -1.031 -0.024 0.00 0.00 +0.097 A ATOM 4 C LIG 1 4.151 -0.022 -1.053 0.00 0.00 +0.063 A ATOM 5 C LIG 1 2.862 0.315 -1.368 0.00 0.00 +0.221 A ATOM 6 O LIG 1 2.340 1.159 -2.259 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 1.003 1.573 -1.963 0.00 0.00 +0.251 C ATOM 8 C LIG 1 0.065 0.381 -1.691 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -1.225 0.865 -1.159 0.00 0.00 -0.274 NA ATOM 10 C LIG 1 -1.509 0.156 0.107 0.00 0.00 +0.136 C ATOM 11 C LIG 1 -2.347 0.930 1.097 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -3.453 0.158 1.468 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -4.390 0.591 2.380 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.196 1.856 2.934 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -3.093 2.651 2.574 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -5.332 2.460 4.079 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -3.454 -1.045 0.775 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -4.154 -1.768 0.851 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -2.155 2.188 1.644 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -0.089 -0.168 0.656 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -2.359 -1.143 -0.080 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -2.118 -2.094 -0.808 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 0.655 -0.569 -0.627 0.00 0.00 +0.141 C ATOM 24 N LIG 1 2.096 -0.482 -0.558 0.00 0.00 -0.227 N ATOM 25 C LIG 1 5.294 0.521 -1.625 0.00 0.00 +0.016 A ATOM 26 N LIG 1 2.797 -1.300 0.253 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 6.457 -0.046 -1.062 0.00 0.00 +0.016 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 -0.030 -1.126 1.837 0.00 0.00 -0.003 A ATOM 29 C LIG 1 0.032 -0.601 3.139 0.00 0.00 +0.145 A ATOM 30 F LIG 1 0.054 0.732 3.304 0.00 0.00 -0.204 F ATOM 31 C LIG 1 0.070 -1.431 4.260 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 0.131 -0.762 5.845 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 0.051 -2.814 4.102 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.004 -3.358 2.820 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.045 -2.523 1.698 0.00 0.00 +0.007 A ENDBRANCH 20 28 BRANCH 9 36 ATOM 36 C LIG 1 -2.221 1.227 -2.160 0.00 0.00 +0.058 C ATOM 37 C LIG 1 -3.569 1.782 -1.693 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -4.352 1.925 -2.993 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -3.882 0.770 -3.876 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -2.657 0.167 -3.182 0.00 0.00 +0.019 C ENDBRANCH 9 36 BRANCH 1 42 ATOM 41 O LIG 1 7.823 -2.454 1.363 0.00 0.00 -0.245 OA ATOM 42 C LIG 1 7.719 -1.598 0.505 0.00 0.00 +0.337 C BRANCH 42 43 ATOM 43 O LIG 1 8.808 -1.044 -0.057 0.00 0.00 -0.477 OA ATOM 44 H LIG 1 9.555 -1.494 0.391 0.00 0.00 +0.295 HD ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 4