REMARK Name = BDB043261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.200 1.495 -0.257 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.040 0.089 0.366 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.197 -0.407 0.655 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.124 -1.367 0.966 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.023 -0.595 0.673 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.515 0.080 0.219 0.00 0.00 +0.113 C BRANCH 6 7 ATOM 7 C LIG 1 3.509 0.059 1.408 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 4.174 -1.287 1.783 0.00 0.00 -0.009 C ATOM 9 C LIG 1 5.230 -1.076 2.899 0.00 0.00 +0.003 C ATOM 10 C LIG 1 4.768 -1.599 4.260 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.472 -3.096 4.211 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.821 -3.539 2.897 0.00 0.00 +0.000 C ATOM 13 C LIG 1 3.160 -2.384 2.155 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.012 -0.637 -1.065 0.00 0.00 +0.243 C BRANCH 14 15 ATOM 15 C LIG 1 4.272 0.068 -1.565 0.00 0.00 +0.338 C ATOM 16 O LIG 1 4.278 1.219 -1.989 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 5.362 -0.731 -1.426 0.00 0.00 -0.460 OA BRANCH 17 18 ATOM 18 C LIG 1 6.637 -0.145 -1.759 0.00 0.00 +0.170 C ATOM 19 C LIG 1 7.229 0.466 -0.493 0.00 0.00 +0.052 C ATOM 20 C LIG 1 7.523 -1.256 -2.309 0.00 0.00 +0.052 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 14 15 BRANCH 14 21 ATOM 21 O LIG 1 2.006 -0.607 -2.084 0.00 0.00 -0.379 OA ATOM 22 H LIG 1 1.914 0.307 -2.418 0.00 0.00 +0.211 HD ENDBRANCH 14 21 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 N LIG 1 -1.557 1.562 -0.789 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -2.308 1.483 -0.114 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -1.837 0.956 -2.010 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -0.967 0.774 -2.859 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.241 0.307 -2.065 0.00 0.00 +0.167 C BRANCH 27 28 ATOM 28 N LIG 1 -4.223 1.106 -1.315 0.00 0.00 -0.281 N ATOM 29 C LIG 1 -4.725 2.319 -1.747 0.00 0.00 +0.248 C ATOM 30 O LIG 1 -4.390 3.005 -2.690 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -5.807 2.670 -0.824 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -5.944 1.651 0.120 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -6.905 1.759 1.115 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -7.723 2.897 1.136 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.576 3.908 0.164 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.605 3.796 -0.834 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -4.960 0.566 -0.173 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 -3.673 -0.040 -3.502 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 -4.722 -1.137 -3.522 0.00 0.00 -0.045 A ATOM 40 C LIG 1 -4.338 -2.482 -3.613 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -5.299 -3.495 -3.574 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.651 -3.178 -3.436 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.045 -1.843 -3.361 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -6.086 -0.828 -3.409 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 27 38 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 45 ATOM 45 C LIG 1 0.064 2.640 0.729 0.00 0.00 +0.031 C BRANCH 45 47 ATOM 46 C LIG 1 0.108 1.898 3.171 0.00 0.00 +0.004 C ATOM 47 C LIG 1 -0.689 2.574 2.065 0.00 0.00 -0.001 C ENDBRANCH 45 47 ENDBRANCH 1 45 TORSDOF 16