REMARK Name = BDB038783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.575 0.936 -0.559 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.843 0.691 -0.266 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.246 -0.066 -0.805 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 1.298 0.760 1.037 0.00 0.00 +0.230 C ATOM 5 O LIG 1 0.668 1.308 1.937 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 2.696 0.146 1.267 0.00 0.00 +0.138 C BRANCH 6 7 ATOM 7 N LIG 1 2.824 -1.153 0.575 0.00 0.00 -0.320 NA ATOM 8 H LIG 1 2.943 -1.033 -0.426 0.00 0.00 +0.119 HD ATOM 9 H LIG 1 1.973 -1.703 0.723 0.00 0.00 +0.119 HD ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 3.779 1.130 0.806 0.00 0.00 +0.029 C BRANCH 10 11 ATOM 11 C LIG 1 5.191 0.677 1.189 0.00 0.00 +0.023 C BRANCH 11 12 ATOM 12 C LIG 1 6.240 1.694 0.745 0.00 0.00 +0.115 C BRANCH 12 13 ATOM 13 N LIG 1 7.571 1.229 1.082 0.00 0.00 -0.356 N ATOM 14 H LIG 1 7.899 0.461 0.511 0.00 0.00 +0.162 HD BRANCH 13 15 ATOM 15 C LIG 1 8.096 1.214 2.334 0.00 0.00 +0.192 C ATOM 16 N LIG 1 7.911 2.145 3.205 0.00 0.00 -0.268 NA ATOM 17 H LIG 1 7.335 2.872 2.781 0.00 0.00 +0.190 HD BRANCH 15 18 ATOM 18 N LIG 1 8.908 0.128 2.562 0.00 0.00 -0.349 N ATOM 19 C LIG 1 8.297 -1.204 2.546 0.00 0.00 +0.145 C ATOM 20 C LIG 1 9.897 0.268 3.637 0.00 0.00 +0.145 C ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 -1.246 -0.458 -0.559 0.00 0.00 +0.234 C ATOM 22 N LIG 1 -2.621 -0.460 -0.493 0.00 0.00 -0.302 N ATOM 23 H LIG 1 -3.101 0.374 -0.817 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 -0.583 -1.497 -0.611 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -3.369 -1.716 -0.591 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 C LIG 1 -3.575 -2.051 -2.083 0.00 0.00 +0.231 C ATOM 27 O LIG 1 -3.581 -1.208 -2.977 0.00 0.00 -0.274 OA ATOM 28 N LIG 1 -3.796 -3.365 -2.381 0.00 0.00 -0.328 N ATOM 29 H LIG 1 -4.004 -3.601 -3.342 0.00 0.00 +0.145 HD ATOM 30 H LIG 1 -3.991 -4.058 -1.668 0.00 0.00 +0.145 HD ENDBRANCH 25 26 BRANCH 25 31 ATOM 31 C LIG 1 -4.722 -1.582 0.126 0.00 0.00 +0.067 C BRANCH 31 32 ATOM 32 C LIG 1 -5.422 -2.901 0.357 0.00 0.00 -0.045 A ATOM 33 C LIG 1 -6.566 -3.238 -0.378 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -7.195 -4.469 -0.182 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.689 -5.370 0.752 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.556 -5.042 1.494 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.925 -3.812 1.300 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 22 25 ENDBRANCH 1 21 BRANCH 1 38 ATOM 38 C LIG 1 -0.720 1.640 -1.915 0.00 0.00 +0.067 C BRANCH 38 42 ATOM 39 C LIG 1 -4.506 3.681 -2.410 0.00 0.00 +0.120 A ATOM 40 C LIG 1 -3.601 4.093 -1.430 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -2.374 3.445 -1.273 0.00 0.00 +0.007 A ATOM 42 C LIG 1 -2.035 2.363 -2.094 0.00 0.00 -0.045 A ATOM 43 C LIG 1 -2.937 1.964 -3.086 0.00 0.00 +0.007 A ATOM 44 C LIG 1 -4.167 2.614 -3.240 0.00 0.00 +0.046 A BRANCH 39 46 ATOM 45 C LIG 1 -6.607 4.039 -3.461 0.00 0.00 +0.277 C ATOM 46 O LIG 1 -5.671 4.396 -2.452 0.00 0.00 -0.495 OA ENDBRANCH 39 46 ENDBRANCH 38 42 ENDBRANCH 1 38 TORSDOF 17