REMARK Name = BDB054043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.497 -0.325 -0.553 0.00 0.00 -0.241 N ATOM 2 C LIG 1 1.171 -0.832 0.719 0.00 0.00 +0.077 A ATOM 3 C LIG 1 0.276 -1.894 0.531 0.00 0.00 +0.071 A ATOM 4 C LIG 1 -0.265 -2.604 1.586 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.094 -2.208 2.875 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.953 -1.113 3.078 0.00 0.00 +0.002 A ATOM 7 N LIG 1 0.025 -2.017 -0.842 0.00 0.00 -0.287 N ATOM 8 C LIG 1 1.488 -0.405 1.995 0.00 0.00 +0.028 A ATOM 9 C LIG 1 0.747 -1.017 -1.538 0.00 0.00 +0.336 A ATOM 10 O LIG 1 0.712 -0.848 -2.747 0.00 0.00 -0.246 OA ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.928 2.466 0.493 0.00 0.00 +0.124 A ATOM 12 C LIG 1 5.090 2.998 -0.493 0.00 0.00 +0.095 A ATOM 13 C LIG 1 3.939 2.276 -0.799 0.00 0.00 +0.173 A ATOM 14 C LIG 1 3.556 1.101 -0.179 0.00 0.00 +0.066 A ATOM 15 C LIG 1 2.320 0.756 -0.817 0.00 0.00 +0.192 A ATOM 16 N LIG 1 2.053 1.630 -1.802 0.00 0.00 -0.059 NA ATOM 17 C LIG 1 4.429 0.559 0.785 0.00 0.00 +0.019 A ATOM 18 O LIG 1 3.033 2.596 -1.753 0.00 0.00 -0.352 OA ATOM 19 C LIG 1 5.604 1.258 1.118 0.00 0.00 +0.046 A BRANCH 11 21 ATOM 20 C LIG 1 7.954 2.730 1.719 0.00 0.00 +0.277 C ATOM 21 O LIG 1 7.043 3.221 0.744 0.00 0.00 -0.495 OA ENDBRANCH 11 21 ENDBRANCH 1 15 BRANCH 7 22 ATOM 22 C LIG 1 -0.913 -2.926 -1.457 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 C LIG 1 -2.371 -2.511 -1.369 0.00 0.00 -0.009 A ATOM 24 C LIG 1 -3.396 -3.437 -1.615 0.00 0.00 +0.046 A ATOM 25 CL LIG 1 -3.063 -5.089 -1.997 0.00 0.00 -0.083 Cl ATOM 26 C LIG 1 -4.737 -3.047 -1.568 0.00 0.00 +0.021 A ATOM 27 C LIG 1 -5.082 -1.724 -1.284 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -4.090 -0.764 -1.044 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -2.743 -1.178 -1.101 0.00 0.00 +0.014 A BRANCH 28 30 ATOM 30 C LIG 1 -4.429 0.691 -0.734 0.00 0.00 +0.214 C ATOM 31 C LIG 1 -4.005 1.116 0.682 0.00 0.00 +0.290 C ATOM 32 O LIG 1 -2.856 1.135 1.101 0.00 0.00 -0.269 OA ATOM 33 N LIG 1 -5.109 1.489 1.401 0.00 0.00 -0.107 NA ATOM 34 C LIG 1 -6.073 1.338 0.578 0.00 0.00 +0.381 C ATOM 35 O LIG 1 -5.855 0.895 -0.672 0.00 0.00 -0.431 OA ATOM 36 C LIG 1 -3.870 1.663 -1.773 0.00 0.00 +0.071 C BRANCH 34 37 ATOM 37 O LIG 1 -7.359 1.584 0.821 0.00 0.00 -0.467 OA ATOM 38 H LIG 1 -7.875 1.398 0.022 0.00 0.00 +0.297 HD ENDBRANCH 34 37 ENDBRANCH 28 30 ENDBRANCH 22 23 ENDBRANCH 7 22 TORSDOF 6