REMARK Name = BDB000075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.220 0.160 -0.885 0.00 0.00 -0.313 N ATOM 2 H LIG 1 0.525 -0.480 -0.146 0.00 0.00 +0.152 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.254 0.530 -1.753 0.00 0.00 +0.044 A ATOM 4 C LIG 1 2.583 0.359 -1.388 0.00 0.00 +0.071 A ATOM 5 C LIG 1 3.159 -0.215 -0.172 0.00 0.00 +0.256 C ATOM 6 N LIG 1 4.519 -0.115 -0.288 0.00 0.00 -0.222 N ATOM 7 C LIG 1 4.878 0.406 -1.500 0.00 0.00 +0.255 C ATOM 8 O LIG 1 5.989 0.567 -1.968 0.00 0.00 -0.270 OA ATOM 9 O LIG 1 2.503 -0.683 0.741 0.00 0.00 -0.269 OA ATOM 10 C LIG 1 3.639 0.739 -2.199 0.00 0.00 +0.051 A ATOM 11 C LIG 1 3.443 1.312 -3.438 0.00 0.00 +0.014 A ATOM 12 C LIG 1 2.122 1.495 -3.846 0.00 0.00 +0.003 A ATOM 13 C LIG 1 1.046 1.110 -3.014 0.00 0.00 +0.024 A BRANCH 6 14 ATOM 14 C LIG 1 5.437 -0.722 0.665 0.00 0.00 +0.171 C ATOM 15 C LIG 1 5.899 -2.080 0.126 0.00 0.00 +0.240 C ATOM 16 O LIG 1 5.277 -2.732 -0.712 0.00 0.00 -0.273 OA ATOM 17 N LIG 1 7.049 -2.584 0.689 0.00 0.00 -0.255 N ATOM 18 H LIG 1 7.350 -3.486 0.344 0.00 0.00 +0.158 HD ATOM 19 C LIG 1 7.919 -1.948 1.540 0.00 0.00 +0.219 C ATOM 20 O LIG 1 8.956 -2.490 1.908 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 7.501 -0.584 2.039 0.00 0.00 +0.098 C ATOM 22 C LIG 1 6.645 0.143 1.012 0.00 0.00 +0.041 C ENDBRANCH 6 14 ENDBRANCH 1 3 BRANCH 1 24 ATOM 23 C LIG 1 -2.069 -0.235 -0.103 0.00 0.00 +0.005 A ATOM 24 C LIG 1 -1.108 0.617 -0.708 0.00 0.00 +0.040 A ATOM 25 C LIG 1 -1.509 1.886 -1.168 0.00 0.00 +0.035 A ATOM 26 C LIG 1 -2.843 2.305 -1.023 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -3.575 3.470 -1.334 0.00 0.00 +0.143 A ATOM 28 N LIG 1 -4.858 3.381 -0.978 0.00 0.00 -0.178 NA ATOM 29 N LIG 1 -4.960 2.146 -0.443 0.00 0.00 -0.258 N ATOM 30 C LIG 1 -3.768 1.455 -0.431 0.00 0.00 +0.070 A ATOM 31 C LIG 1 -3.410 0.185 0.039 0.00 0.00 +0.038 A BRANCH 23 37 ATOM 32 C LIG 1 -0.083 -3.230 3.378 0.00 0.00 +0.065 C ATOM 33 C LIG 1 -0.767 -3.030 2.059 0.00 0.00 +0.039 A ATOM 34 N LIG 1 -1.036 -4.134 1.325 0.00 0.00 -0.260 NA ATOM 35 C LIG 1 -1.633 -3.953 0.128 0.00 0.00 +0.111 A ATOM 36 C LIG 1 -1.987 -2.714 -0.377 0.00 0.00 +0.028 A ATOM 37 C LIG 1 -1.714 -1.577 0.387 0.00 0.00 -0.013 A ATOM 38 C LIG 1 -1.094 -1.748 1.630 0.00 0.00 +0.031 A ENDBRANCH 23 37 BRANCH 29 39 ATOM 39 C LIG 1 -6.224 1.688 0.081 0.00 0.00 +0.136 C ATOM 40 C LIG 1 -6.507 2.183 1.487 0.00 0.00 +0.186 C ATOM 41 O LIG 1 -7.929 2.075 1.678 0.00 0.00 -0.378 OA ATOM 42 C LIG 1 -8.543 1.899 0.391 0.00 0.00 +0.162 C ATOM 43 C LIG 1 -7.473 2.138 -0.653 0.00 0.00 +0.057 C ENDBRANCH 29 39 ENDBRANCH 1 24 TORSDOF 5