REMARK Name = BDB031406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 -0.962 0.521 0.00 0.00 +0.192 C ATOM 2 N LIG 1 0.605 -1.587 -0.712 0.00 0.00 -0.256 N ATOM 3 C LIG 1 1.867 -1.134 -1.061 0.00 0.00 +0.250 C ATOM 4 O LIG 1 2.605 -1.552 -1.933 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 2.220 -0.052 -0.136 0.00 0.00 +0.045 A ATOM 6 C LIG 1 3.347 0.749 -0.123 0.00 0.00 +0.020 A ATOM 7 C LIG 1 3.471 1.726 0.886 0.00 0.00 -0.016 A ATOM 8 C LIG 1 2.431 1.843 1.841 0.00 0.00 +0.007 A ATOM 9 C LIG 1 1.301 1.013 1.811 0.00 0.00 +0.009 A ATOM 10 C LIG 1 1.207 0.062 0.808 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 0.026 -1.963 1.691 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.113 -1.997 2.519 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.202 -2.891 3.591 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.149 -3.761 3.857 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -0.261 -4.862 5.173 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 0.993 -3.743 3.063 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.083 -2.848 1.992 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 7 18 ATOM 18 C LIG 1 4.705 2.631 0.897 0.00 0.00 +0.085 C ATOM 19 C LIG 1 4.643 3.630 -0.264 0.00 0.00 +0.046 C ATOM 20 C LIG 1 4.939 3.391 2.208 0.00 0.00 +0.046 C BRANCH 18 21 ATOM 21 O LIG 1 5.870 1.817 0.703 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 5.753 1.013 1.237 0.00 0.00 +0.211 HD ENDBRANCH 18 21 ENDBRANCH 7 18 BRANCH 1 23 ATOM 23 O LIG 1 -1.145 -0.349 0.308 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.216 0.667 -0.697 0.00 0.00 +0.166 C BRANCH 24 25 ATOM 25 C LIG 1 -2.679 1.097 -0.807 0.00 0.00 +0.062 C BRANCH 25 27 ATOM 26 C LIG 1 -2.453 1.939 -3.207 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -2.929 2.254 -1.788 0.00 0.00 +0.063 C ATOM 28 C LIG 1 -4.421 2.603 -1.812 0.00 0.00 +0.041 C BRANCH 27 29 ATOM 29 O LIG 1 -2.210 3.407 -1.341 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 -2.596 3.695 -0.496 0.00 0.00 +0.210 HD ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 2 31 ATOM 31 C LIG 1 0.046 -2.797 -1.299 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 C LIG 1 -1.447 -2.785 -1.540 0.00 0.00 +0.059 A ATOM 33 N LIG 1 -1.896 -2.155 -2.658 0.00 0.00 -0.257 NA ATOM 34 C LIG 1 -3.232 -2.163 -2.886 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -4.154 -2.758 -2.042 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 -5.833 -2.704 -2.388 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -3.686 -3.397 -0.902 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -2.314 -3.417 -0.648 0.00 0.00 +0.026 A ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10