REMARK Name = BDB038459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.088 -0.805 -0.410 0.00 0.00 -0.248 N ATOM 2 C LIG 1 1.338 -1.143 0.104 0.00 0.00 +0.253 C ATOM 3 O LIG 1 1.679 -1.827 1.050 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.332 -0.490 -0.758 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.709 -0.545 -0.674 0.00 0.00 +0.026 A ATOM 6 C LIG 1 4.433 0.170 -1.630 0.00 0.00 +0.038 A ATOM 7 C LIG 1 3.773 0.882 -2.656 0.00 0.00 +0.025 A ATOM 8 C LIG 1 2.368 0.923 -2.727 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.662 0.224 -1.750 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.186 0.070 -1.563 0.00 0.00 +0.151 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 5.913 0.126 -1.648 0.00 0.00 +0.247 C ATOM 12 N LIG 1 6.604 0.443 -0.497 0.00 0.00 -0.295 N ATOM 13 C LIG 1 6.085 1.096 0.703 0.00 0.00 +0.139 C ATOM 14 C LIG 1 7.325 1.667 1.397 0.00 0.00 +0.133 C ATOM 15 C LIG 1 8.426 0.704 0.962 0.00 0.00 +0.052 C ATOM 16 C LIG 1 8.055 0.401 -0.478 0.00 0.00 +0.111 C ATOM 17 O LIG 1 6.465 -0.179 -2.702 0.00 0.00 -0.270 OA BRANCH 14 18 ATOM 18 O LIG 1 7.185 1.690 2.807 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 8.049 1.928 3.185 0.00 0.00 +0.210 HD ENDBRANCH 14 18 ENDBRANCH 6 11 BRANCH 1 22 ATOM 20 C LIG 1 -2.291 -2.209 1.903 0.00 0.00 +0.121 A ATOM 21 N LIG 1 -1.131 -1.905 1.300 0.00 0.00 -0.217 NA ATOM 22 C LIG 1 -1.145 -1.190 0.159 0.00 0.00 +0.131 A ATOM 23 C LIG 1 -2.345 -0.826 -0.444 0.00 0.00 +0.054 A ATOM 24 C LIG 1 -3.554 -1.158 0.169 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -3.519 -1.852 1.375 0.00 0.00 +0.053 A BRANCH 24 26 ATOM 26 C LIG 1 -4.830 -0.780 -0.444 0.00 0.00 +0.079 A ATOM 27 N LIG 1 -5.808 -1.688 -0.795 0.00 0.00 -0.266 N ATOM 28 C LIG 1 -5.752 -3.133 -0.711 0.00 0.00 +0.173 C ATOM 29 N LIG 1 -6.921 -1.119 -1.299 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 -6.629 0.181 -1.319 0.00 0.00 +0.146 A ATOM 31 C LIG 1 -5.343 0.456 -0.820 0.00 0.00 +0.064 A BRANCH 31 32 ATOM 32 C LIG 1 -4.621 1.837 -0.696 0.00 0.00 +0.167 A ATOM 33 N LIG 1 -5.091 3.081 -1.030 0.00 0.00 -0.316 N ATOM 34 C LIG 1 -6.380 3.445 -1.548 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -4.078 3.957 -0.771 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -3.042 3.304 -0.307 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -3.388 1.977 -0.248 0.00 0.00 -0.129 NA ENDBRANCH 31 32 ENDBRANCH 24 26 BRANCH 20 38 ATOM 38 N LIG 1 -2.176 -2.939 3.091 0.00 0.00 -0.329 N ATOM 39 H LIG 1 -1.162 -3.074 3.162 0.00 0.00 +0.147 HD BRANCH 38 41 ATOM 40 C LIG 1 -2.366 -3.009 5.513 0.00 0.00 +0.024 C ATOM 41 C LIG 1 -2.665 -2.207 4.256 0.00 0.00 +0.099 C ENDBRANCH 38 41 ENDBRANCH 20 38 ENDBRANCH 1 22 BRANCH 8 42 ATOM 42 C LIG 1 1.652 1.675 -3.816 0.00 0.00 +0.418 C ATOM 43 F LIG 1 0.808 0.874 -4.523 0.00 0.00 -0.166 F ATOM 44 F LIG 1 0.880 2.682 -3.324 0.00 0.00 -0.166 F ATOM 45 F LIG 1 2.482 2.247 -4.728 0.00 0.00 -0.166 F ENDBRANCH 8 42 TORSDOF 8