REMARK Name = BDB000029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.547 1.504 0.687 0.00 0.00 +0.044 A ATOM 2 C LIG 1 -2.905 1.216 0.630 0.00 0.00 +0.071 A ATOM 3 C LIG 1 -3.631 0.232 -0.174 0.00 0.00 +0.256 C ATOM 4 N LIG 1 -4.959 0.368 0.128 0.00 0.00 -0.222 N ATOM 5 C LIG 1 -5.157 1.317 1.091 0.00 0.00 +0.255 C ATOM 6 O LIG 1 -6.190 1.654 1.636 0.00 0.00 -0.270 OA ATOM 7 O LIG 1 -3.111 -0.526 -0.973 0.00 0.00 -0.269 OA ATOM 8 C LIG 1 -3.847 1.887 1.395 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -3.503 2.897 2.268 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -2.151 3.230 2.342 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -1.192 2.543 1.563 0.00 0.00 +0.024 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 -5.981 -0.537 -0.377 0.00 0.00 +0.171 C ATOM 13 C LIG 1 -6.301 -1.586 0.692 0.00 0.00 +0.240 C ATOM 14 O LIG 1 -5.532 -1.897 1.599 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 -7.506 -2.237 0.545 0.00 0.00 -0.255 N ATOM 16 H LIG 1 -7.715 -2.941 1.241 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 -8.513 -1.956 -0.344 0.00 0.00 +0.219 C ATOM 18 O LIG 1 -9.568 -2.584 -0.326 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -8.229 -0.887 -1.375 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -7.261 0.156 -0.836 0.00 0.00 +0.041 C ENDBRANCH 4 12 BRANCH 1 21 ATOM 21 N LIG 1 -0.626 0.765 -0.061 0.00 0.00 -0.311 N ATOM 22 H LIG 1 -1.030 0.253 -0.853 0.00 0.00 +0.152 HD BRANCH 21 24 ATOM 23 C LIG 1 1.461 0.122 -1.124 0.00 0.00 +0.143 A ATOM 24 C LIG 1 0.763 0.523 0.042 0.00 0.00 +0.074 A ATOM 25 C LIG 1 1.472 0.696 1.240 0.00 0.00 +0.038 A ATOM 26 C LIG 1 2.861 0.480 1.270 0.00 0.00 +0.022 A ATOM 27 C LIG 1 3.868 0.538 2.256 0.00 0.00 +0.143 A ATOM 28 N LIG 1 5.075 0.233 1.779 0.00 0.00 -0.178 NA ATOM 29 N LIG 1 4.847 -0.022 0.472 0.00 0.00 -0.260 N ATOM 30 C LIG 1 3.523 0.100 0.108 0.00 0.00 +0.073 A ATOM 31 C LIG 1 2.848 -0.093 -1.108 0.00 0.00 +0.075 A BRANCH 29 32 ATOM 32 C LIG 1 5.964 -0.418 -0.384 0.00 0.00 +0.112 C ATOM 33 C LIG 1 7.191 0.494 -0.219 0.00 0.00 +0.055 C ATOM 34 C LIG 1 8.240 -0.185 0.647 0.00 0.00 +0.162 C ATOM 35 O LIG 1 8.714 -1.395 0.054 0.00 0.00 -0.380 OA ATOM 36 C LIG 1 7.731 -2.173 -0.627 0.00 0.00 +0.162 C ATOM 37 C LIG 1 6.311 -1.897 -0.165 0.00 0.00 +0.055 C ENDBRANCH 29 32 BRANCH 23 39 ATOM 38 C LIG 1 1.294 -0.489 -3.433 0.00 0.00 +0.277 C ATOM 39 O LIG 1 0.668 -0.031 -2.242 0.00 0.00 -0.493 OA ENDBRANCH 23 39 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 5