REMARK Name = BDB020531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.504 -3.432 0.229 0.00 0.00 +0.041 C ATOM 2 C LIG 1 2.879 -2.342 -0.644 0.00 0.00 +0.171 C ATOM 3 N LIG 1 1.757 -1.696 0.015 0.00 0.00 -0.318 N ATOM 4 C LIG 1 0.501 -2.257 -0.031 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -0.279 -1.444 0.757 0.00 0.00 +0.094 A ATOM 6 N LIG 1 0.446 -0.359 1.175 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 0.251 -3.468 -0.837 0.00 0.00 +0.163 C ATOM 8 N LIG 1 1.103 -3.421 -2.022 0.00 0.00 -0.297 N ATOM 9 C LIG 1 0.665 -4.181 -3.179 0.00 0.00 +0.132 C ATOM 10 C LIG 1 1.664 -0.493 0.675 0.00 0.00 +0.114 A ATOM 11 C LIG 1 2.422 -2.974 -1.961 0.00 0.00 +0.238 C ATOM 12 O LIG 1 3.219 -3.112 -2.891 0.00 0.00 -0.273 OA ENDROOT BRANCH 5 13 ATOM 13 C LIG 1 -1.683 -1.644 1.071 0.00 0.00 +0.011 A ATOM 14 C LIG 1 -2.665 -0.651 0.786 0.00 0.00 +0.010 A ATOM 15 C LIG 1 -4.012 -0.906 1.099 0.00 0.00 +0.072 A ATOM 16 N LIG 1 -4.996 -0.029 0.852 0.00 0.00 -0.246 NA ATOM 17 C LIG 1 -4.704 1.176 0.291 0.00 0.00 +0.083 A ATOM 18 C LIG 1 -3.414 1.532 -0.077 0.00 0.00 +0.044 A ATOM 19 C LIG 1 -4.352 -2.116 1.687 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -3.397 -3.087 1.983 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -2.397 0.599 0.187 0.00 0.00 +0.022 A ATOM 22 C LIG 1 -2.064 -2.851 1.676 0.00 0.00 +0.011 A BRANCH 17 23 ATOM 23 C LIG 1 -5.869 2.029 0.119 0.00 0.00 +0.038 A ATOM 24 C LIG 1 -7.105 1.566 -0.290 0.00 0.00 +0.118 A ATOM 25 N LIG 1 -7.938 2.644 -0.296 0.00 0.00 -0.274 N ATOM 26 C LIG 1 -9.335 2.661 -0.654 0.00 0.00 +0.172 C ATOM 27 N LIG 1 -7.341 3.784 0.094 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 -6.087 3.404 0.359 0.00 0.00 +0.144 A ENDBRANCH 17 23 BRANCH 18 29 ATOM 29 C LIG 1 -3.065 2.832 -0.730 0.00 0.00 +0.374 C ATOM 30 F LIG 1 -3.109 3.886 0.131 0.00 0.00 -0.204 F ATOM 31 F LIG 1 -3.877 3.154 -1.774 0.00 0.00 -0.204 F ENDBRANCH 18 29 ENDBRANCH 5 13 BRANCH 10 32 ATOM 32 C LIG 1 2.712 0.585 0.772 0.00 0.00 +0.058 C ATOM 33 C LIG 1 2.972 1.255 -0.578 0.00 0.00 +0.026 C ATOM 34 C LIG 1 3.967 2.413 -0.441 0.00 0.00 +0.085 C ATOM 35 N LIG 1 5.031 2.188 0.550 0.00 0.00 -0.294 NA ATOM 36 C LIG 1 5.260 0.774 0.834 0.00 0.00 +0.085 C ATOM 37 C LIG 1 4.008 0.154 1.466 0.00 0.00 +0.026 C BRANCH 35 38 ATOM 38 C LIG 1 6.264 2.930 0.176 0.00 0.00 +0.198 C BRANCH 38 39 ATOM 39 C LIG 1 7.458 2.945 1.153 0.00 0.00 +0.402 C ATOM 40 F LIG 1 7.090 3.288 2.406 0.00 0.00 -0.169 F ATOM 41 F LIG 1 8.072 1.741 1.210 0.00 0.00 -0.169 F ATOM 42 F LIG 1 8.386 3.843 0.742 0.00 0.00 -0.169 F ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 10 32 TORSDOF 6