REMARK Name = BDB064164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.174 2.638 1.082 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -2.168 1.558 1.125 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.073 0.467 0.291 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.099 0.336 -0.461 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -3.322 1.954 1.920 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -2.887 3.225 2.652 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -1.893 3.846 1.677 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.883 1.336 1.234 0.00 0.00 -0.307 N ATOM 9 H LIG 1 0.492 0.912 0.392 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.062 2.220 1.903 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.265 2.594 3.054 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.035 0.711 1.864 0.00 0.00 +0.104 C ATOM 13 C LIG 1 1.605 -0.415 2.810 0.00 0.00 +0.033 C BRANCH 12 15 ATOM 14 C LIG 1 4.380 0.526 0.856 0.00 0.00 +0.126 A ATOM 15 C LIG 1 3.012 0.187 0.817 0.00 0.00 +0.017 A ATOM 16 C LIG 1 2.561 -0.675 -0.201 0.00 0.00 +0.048 A ATOM 17 C LIG 1 3.442 -1.167 -1.158 0.00 0.00 +0.132 A ATOM 18 F LIG 1 2.960 -1.985 -2.106 0.00 0.00 -0.205 F ATOM 19 C LIG 1 4.796 -0.832 -1.134 0.00 0.00 +0.029 A ATOM 20 C LIG 1 5.256 0.020 -0.117 0.00 0.00 +0.058 A BRANCH 19 21 ATOM 21 C LIG 1 5.713 -1.346 -2.151 0.00 0.00 +0.045 A ATOM 22 C LIG 1 5.700 -1.199 -3.532 0.00 0.00 +0.053 A ATOM 23 C LIG 1 4.715 -0.434 -4.344 0.00 0.00 +0.067 C ATOM 24 N LIG 1 6.737 -1.838 -4.199 0.00 0.00 -0.252 NA ATOM 25 C LIG 1 7.499 -2.466 -3.334 0.00 0.00 +0.156 A ATOM 26 S LIG 1 7.051 -2.325 -1.690 0.00 0.00 -0.075 S ENDBRANCH 19 21 BRANCH 14 28 ATOM 27 C LIG 1 6.117 1.794 1.908 0.00 0.00 +0.277 C ATOM 28 O LIG 1 4.769 1.343 1.885 0.00 0.00 -0.495 OA ENDBRANCH 14 28 ENDBRANCH 12 15 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 29 ATOM 29 O LIG 1 -3.966 4.114 2.885 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 -4.525 3.728 3.581 0.00 0.00 +0.210 HD ENDBRANCH 6 29 BRANCH 3 31 ATOM 31 C LIG 1 -3.193 -0.605 0.335 0.00 0.00 +0.164 C BRANCH 31 32 ATOM 32 C LIG 1 -2.782 -1.897 1.112 0.00 0.00 -0.011 C ATOM 33 C LIG 1 -1.549 -2.598 0.509 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -3.960 -2.897 1.093 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -2.475 -1.565 2.585 0.00 0.00 +0.013 C ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 N LIG 1 -3.526 -0.882 -1.062 0.00 0.00 -0.301 N ATOM 37 H LIG 1 -2.797 -1.277 -1.651 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -4.467 -0.126 -1.724 0.00 0.00 +0.251 C ATOM 39 O LIG 1 -5.229 0.659 -1.169 0.00 0.00 -0.272 OA BRANCH 38 40 ATOM 40 C LIG 1 -4.475 -0.325 -3.208 0.00 0.00 +0.187 C ATOM 41 C LIG 1 -5.776 -0.327 -3.969 0.00 0.00 +0.053 C ATOM 42 C LIG 1 -4.816 0.819 -4.130 0.00 0.00 +0.053 C ATOM 43 F LIG 1 -3.506 -1.202 -3.706 0.00 0.00 -0.232 F ENDBRANCH 38 40 ENDBRANCH 31 36 ENDBRANCH 3 31 TORSDOF 10