REMARK Name = BDB002098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.060 -0.576 -0.389 0.00 0.00 +0.270 C ATOM 2 N LIG 1 -1.192 0.083 0.034 0.00 0.00 -0.274 N ATOM 3 H LIG 1 -1.023 0.950 0.549 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 -0.035 -1.547 -1.136 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 14 ATOM 5 C LIG 1 7.505 0.386 0.772 0.00 0.00 +0.120 A ATOM 6 C LIG 1 6.790 -0.412 -0.129 0.00 0.00 +0.050 A ATOM 7 C LIG 1 5.392 -0.365 -0.172 0.00 0.00 -0.033 A ATOM 8 C LIG 1 4.622 -1.174 -1.216 0.00 0.00 +0.041 C ATOM 9 C LIG 1 3.145 -1.504 -0.858 0.00 0.00 +0.046 C ATOM 10 C LIG 1 2.512 -0.389 -0.112 0.00 0.00 +0.032 A ATOM 11 C LIG 1 3.269 0.502 0.598 0.00 0.00 +0.171 A ATOM 12 O LIG 1 2.486 1.406 1.220 0.00 0.00 -0.354 OA ATOM 13 N LIG 1 1.157 1.119 0.917 0.00 0.00 -0.073 NA ATOM 14 C LIG 1 1.180 0.028 0.118 0.00 0.00 +0.172 A ATOM 15 C LIG 1 4.708 0.519 0.696 0.00 0.00 +0.024 A ATOM 16 C LIG 1 5.418 1.318 1.590 0.00 0.00 +0.015 A ATOM 17 C LIG 1 6.815 1.248 1.629 0.00 0.00 +0.046 A BRANCH 5 19 ATOM 18 C LIG 1 9.641 1.019 1.605 0.00 0.00 +0.277 C ATOM 19 O LIG 1 8.863 0.233 0.711 0.00 0.00 -0.495 OA ENDBRANCH 5 19 ENDBRANCH 1 14 BRANCH 2 20 ATOM 20 C LIG 1 -2.509 -0.177 -0.224 0.00 0.00 +0.122 A ATOM 21 C LIG 1 -3.539 0.850 0.139 0.00 0.00 +0.293 A ATOM 22 O LIG 1 -3.244 1.897 0.697 0.00 0.00 -0.264 OA ATOM 23 N LIG 1 -4.779 0.321 -0.226 0.00 0.00 -0.216 N ATOM 24 N LIG 1 -4.579 -0.952 -0.835 0.00 0.00 -0.282 N ATOM 25 C LIG 1 -5.196 -1.059 -2.172 0.00 0.00 +0.171 C ATOM 26 C LIG 1 -3.195 -1.208 -0.747 0.00 0.00 +0.059 A ATOM 27 C LIG 1 -2.684 -2.546 -1.174 0.00 0.00 +0.067 C BRANCH 23 28 ATOM 28 C LIG 1 -6.033 0.693 0.325 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -7.095 -0.221 0.400 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -8.331 0.148 0.941 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -8.523 1.440 1.420 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -7.480 2.359 1.361 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -6.244 1.987 0.821 0.00 0.00 +0.028 A ENDBRANCH 23 28 ENDBRANCH 2 20 TORSDOF 4