REMARK Name = BDB044225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.583 -1.017 0.784 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.548 -0.511 -0.392 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.919 -1.290 0.130 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.286 -0.058 -0.069 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.177 1.006 -0.486 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.542 0.345 -1.067 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.215 -0.465 -2.198 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.739 -1.885 -1.875 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.810 -1.929 -0.773 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.722 -3.160 -0.839 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.036 -4.347 -1.496 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.615 -4.029 -2.930 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.269 -2.554 -3.153 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.464 1.065 -0.028 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.619 1.748 0.916 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -2.867 1.439 1.809 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.433 2.110 -0.651 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.433 1.448 -1.415 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -5.757 2.083 -2.078 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.110 2.973 0.437 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -7.496 3.505 -0.358 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.112 4.058 -0.016 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -5.577 4.932 -1.149 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.796 -0.271 1.151 0.00 0.00 -0.300 N ATOM 25 H LIG 1 1.938 0.578 0.602 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.929 -0.925 1.561 0.00 0.00 +0.241 C ATOM 27 O LIG 1 2.966 -2.112 1.863 0.00 0.00 -0.271 OA BRANCH 26 28 ATOM 28 C LIG 1 4.169 -0.096 1.542 0.00 0.00 +0.024 C ATOM 29 C LIG 1 4.127 1.156 2.037 0.00 0.00 +0.017 C BRANCH 29 30 ATOM 30 C LIG 1 5.269 2.072 2.040 0.00 0.00 -0.025 A ATOM 31 C LIG 1 5.727 2.638 0.844 0.00 0.00 +0.008 A ATOM 32 C LIG 1 6.818 3.508 0.852 0.00 0.00 +0.001 A ATOM 33 C LIG 1 7.453 3.818 2.054 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.997 3.261 3.249 0.00 0.00 +0.001 A ATOM 35 C LIG 1 5.906 2.391 3.243 0.00 0.00 +0.008 A ENDBRANCH 29 30 BRANCH 28 36 ATOM 36 C LIG 1 5.377 -0.804 0.987 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 5.292 -0.915 -0.536 0.00 0.00 +0.220 C ATOM 38 N LIG 1 6.266 -1.689 -1.164 0.00 0.00 -0.297 N ATOM 39 C LIG 1 7.541 -2.052 -0.534 0.00 0.00 +0.136 C ATOM 40 C LIG 1 8.177 -3.276 -1.201 0.00 0.00 +0.179 C ATOM 41 O LIG 1 8.290 -3.095 -2.618 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 6.991 -2.913 -3.200 0.00 0.00 +0.179 C ATOM 43 C LIG 1 6.300 -1.672 -2.630 0.00 0.00 +0.136 C ATOM 44 O LIG 1 4.405 -0.348 -1.179 0.00 0.00 -0.275 OA ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 -0.136 -1.623 2.006 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 -0.888 -0.637 2.836 0.00 0.00 +0.038 A ATOM 47 N LIG 1 -0.345 0.539 3.292 0.00 0.00 -0.348 N ATOM 48 H LIG 1 0.597 0.868 3.121 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 -1.328 1.216 3.954 0.00 0.00 +0.196 A ATOM 50 N LIG 1 -2.459 0.547 3.950 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 -2.182 -0.631 3.307 0.00 0.00 +0.133 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 17