REMARK Name = BDB051132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.505 -0.658 -0.311 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.661 -1.656 -0.415 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.768 -0.161 -0.156 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.021 1.044 -0.193 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.672 0.202 -0.532 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -2.940 -0.564 -0.060 0.00 0.00 +0.137 C BRANCH 6 7 ATOM 7 O LIG 1 -2.977 -1.845 -0.704 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 -3.294 -1.710 -1.614 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -2.921 -0.774 1.463 0.00 0.00 +0.064 C BRANCH 9 10 ATOM 10 C LIG 1 -4.277 -1.173 2.071 0.00 0.00 +0.120 C BRANCH 10 12 ATOM 11 C LIG 1 -3.933 -3.716 1.988 0.00 0.00 +0.010 C ATOM 12 C LIG 1 -4.847 -2.541 1.630 0.00 0.00 +0.011 C ATOM 13 C LIG 1 -6.235 -2.784 2.237 0.00 0.00 +0.010 C ENDBRANCH 10 12 BRANCH 10 14 ATOM 14 O LIG 1 -4.102 -1.145 3.491 0.00 0.00 -0.391 OA ATOM 15 H LIG 1 -4.980 -1.192 3.905 0.00 0.00 +0.210 HD ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 16 ATOM 16 C LIG 1 -1.723 0.621 -2.023 0.00 0.00 +0.028 C BRANCH 16 17 ATOM 17 C LIG 1 -2.242 2.059 -2.261 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -2.009 2.492 -3.727 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -3.265 2.361 -4.581 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -4.402 3.235 -4.051 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -4.366 3.420 -2.533 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -3.713 2.230 -1.839 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 5 16 ENDBRANCH 1 5 BRANCH 3 23 ATOM 23 C LIG 1 1.867 -1.222 0.049 0.00 0.00 +0.165 C BRANCH 23 24 ATOM 24 N LIG 1 3.153 -0.533 -0.037 0.00 0.00 -0.297 N ATOM 25 H LIG 1 3.111 0.478 0.035 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 4.359 -1.190 -0.075 0.00 0.00 +0.280 C ATOM 27 O LIG 1 4.408 -2.418 -0.048 0.00 0.00 -0.267 OA BRANCH 26 28 ATOM 28 C LIG 1 5.528 -0.333 -0.108 0.00 0.00 +0.190 A ATOM 29 O LIG 1 6.760 -0.935 -0.071 0.00 0.00 -0.450 OA ATOM 30 C LIG 1 7.699 0.046 -0.107 0.00 0.00 +0.136 A ATOM 31 C LIG 1 7.093 1.293 -0.166 0.00 0.00 +0.021 A ATOM 32 C LIG 1 7.910 2.437 -0.209 0.00 0.00 +0.011 A ATOM 33 C LIG 1 9.302 2.269 -0.193 0.00 0.00 +0.001 A ATOM 34 C LIG 1 9.874 0.995 -0.132 0.00 0.00 +0.004 A ATOM 35 C LIG 1 9.077 -0.154 -0.088 0.00 0.00 +0.047 A ATOM 36 C LIG 1 5.696 1.041 -0.166 0.00 0.00 +0.063 A ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 37 ATOM 37 C LIG 1 1.663 -2.016 1.353 0.00 0.00 +0.086 C BRANCH 37 38 ATOM 38 C LIG 1 2.027 -1.255 2.584 0.00 0.00 +0.038 A ATOM 39 N LIG 1 3.245 -1.389 3.205 0.00 0.00 -0.348 N ATOM 40 H LIG 1 4.006 -1.989 2.913 0.00 0.00 +0.166 HD ATOM 41 C LIG 1 3.254 -0.547 4.279 0.00 0.00 +0.196 A ATOM 42 N LIG 1 2.119 0.104 4.390 0.00 0.00 -0.244 NA ATOM 43 C LIG 1 1.345 -0.332 3.346 0.00 0.00 +0.133 A ENDBRANCH 37 38 ENDBRANCH 23 37 ENDBRANCH 3 23 TORSDOF 14