REMARK Name = BDB062732 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.089 -0.312 0.043 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.708 -0.279 0.311 0.00 0.00 -0.026 A ATOM 3 C LIG 1 0.041 -1.447 0.894 0.00 0.00 +0.055 C ATOM 4 C LIG 1 1.486 -1.431 0.414 0.00 0.00 +0.113 C ATOM 5 N LIG 1 2.140 -0.160 0.701 0.00 0.00 -0.288 N ATOM 6 C LIG 1 1.462 1.020 0.372 0.00 0.00 +0.247 C ATOM 7 O LIG 1 1.967 2.138 0.353 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.001 0.910 0.066 0.00 0.00 +0.041 A ATOM 9 C LIG 1 -0.657 2.035 -0.455 0.00 0.00 +0.018 A ATOM 10 C LIG 1 -2.030 2.007 -0.729 0.00 0.00 -0.026 A ATOM 11 C LIG 1 -2.732 0.818 -0.488 0.00 0.00 +0.014 A ENDROOT BRANCH 1 15 ATOM 12 N LIG 1 -4.053 -3.308 -0.031 0.00 0.00 -0.271 N ATOM 13 N LIG 1 -4.103 -3.145 1.302 0.00 0.00 -0.167 NA ATOM 14 C LIG 1 -3.413 -2.006 1.531 0.00 0.00 +0.173 A ATOM 15 C LIG 1 -2.892 -1.486 0.311 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -3.332 -2.345 -0.672 0.00 0.00 +0.117 A BRANCH 14 17 ATOM 17 C LIG 1 -3.230 -1.426 2.908 0.00 0.00 +0.437 C ATOM 18 F LIG 1 -2.030 -1.783 3.444 0.00 0.00 -0.164 F ATOM 19 F LIG 1 -3.256 -0.065 2.903 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -4.184 -1.824 3.793 0.00 0.00 -0.164 F ENDBRANCH 14 17 BRANCH 12 22 ATOM 21 C LIG 1 -6.199 -4.166 -0.883 0.00 0.00 +0.029 C ATOM 22 C LIG 1 -4.725 -4.439 -0.644 0.00 0.00 +0.140 C ENDBRANCH 12 22 ENDBRANCH 1 15 BRANCH 5 23 ATOM 23 C LIG 1 3.620 -0.175 0.720 0.00 0.00 +0.128 C BRANCH 23 24 ATOM 24 C LIG 1 4.238 -0.312 -0.679 0.00 0.00 +0.065 A ATOM 25 N LIG 1 3.602 0.256 -1.737 0.00 0.00 -0.258 NA ATOM 26 C LIG 1 4.161 0.122 -2.957 0.00 0.00 +0.114 A ATOM 27 C LIG 1 5.328 -0.576 -3.191 0.00 0.00 +0.065 A ATOM 28 C LIG 1 5.970 -1.173 -2.113 0.00 0.00 +0.123 A ATOM 29 C LIG 1 5.418 -1.046 -0.842 0.00 0.00 +0.070 A BRANCH 28 30 ATOM 30 O LIG 1 7.115 -1.851 -2.430 0.00 0.00 -0.495 OA ATOM 31 C LIG 1 7.857 -2.405 -1.351 0.00 0.00 +0.277 C ENDBRANCH 28 30 ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 C LIG 1 4.191 0.929 1.591 0.00 0.00 +0.015 C ATOM 33 C LIG 1 5.674 1.102 1.846 0.00 0.00 +0.006 C ATOM 34 C LIG 1 4.927 2.136 1.052 0.00 0.00 +0.006 C ENDBRANCH 23 32 ENDBRANCH 5 23 BRANCH 10 35 ATOM 35 C LIG 1 -2.700 3.229 -1.311 0.00 0.00 +0.158 C BRANCH 35 36 ATOM 36 N LIG 1 -3.959 3.558 -0.658 0.00 0.00 -0.330 N ATOM 37 C LIG 1 -4.132 4.065 0.611 0.00 0.00 +0.107 A ATOM 38 C LIG 1 -3.024 4.316 1.567 0.00 0.00 +0.086 C ATOM 39 N LIG 1 -5.412 4.279 0.849 0.00 0.00 -0.241 NA ATOM 40 C LIG 1 -6.077 3.911 -0.289 0.00 0.00 +0.130 A ATOM 41 C LIG 1 -5.196 3.466 -1.242 0.00 0.00 +0.107 A ENDBRANCH 35 36 ENDBRANCH 10 35 TORSDOF 9