REMARK Name = BDB010574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.089 -1.050 0.992 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.094 -0.499 0.202 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.116 -0.855 0.757 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -0.760 -1.507 1.930 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.635 -1.988 2.829 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -2.909 -1.765 2.476 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -3.361 -1.161 1.363 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -2.465 -0.701 0.462 0.00 0.00 +0.101 A ATOM 9 N LIG 1 0.589 -1.618 2.062 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.921 -2.258 3.437 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.515 -2.867 4.564 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -2.567 -3.039 4.856 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.618 -3.208 5.241 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.649 -3.783 6.317 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.714 -2.804 4.520 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.208 -2.180 3.333 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -3.015 -0.104 -0.746 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -3.668 1.137 -0.692 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -4.197 1.708 -1.850 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -4.964 3.246 -1.768 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -4.099 1.048 -3.073 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.476 -0.196 -3.139 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.942 -0.770 -1.982 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 2.986 -1.885 -0.330 0.00 0.00 +0.127 C ATOM 25 N LIG 1 2.404 -0.935 0.677 0.00 0.00 -0.291 N ATOM 26 C LIG 1 3.308 -0.694 1.814 0.00 0.00 +0.136 C ATOM 27 C LIG 1 4.640 -0.130 1.289 0.00 0.00 +0.179 C ATOM 28 O LIG 1 5.167 -0.797 0.132 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 4.518 -2.047 -0.126 0.00 0.00 +0.184 C BRANCH 24 30 ATOM 30 C LIG 1 2.328 -3.283 -0.328 0.00 0.00 +0.184 C BRANCH 30 32 ATOM 31 C LIG 1 2.367 -5.417 -1.332 0.00 0.00 +0.194 C ATOM 32 O LIG 1 2.923 -4.108 -1.334 0.00 0.00 -0.381 OA ENDBRANCH 30 32 ENDBRANCH 24 30 ENDBRANCH 1 25 BRANCH 2 33 ATOM 33 C LIG 1 0.336 0.357 -0.948 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 0.919 1.744 -0.604 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -0.103 2.665 0.095 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -0.796 3.610 -0.883 0.00 0.00 +0.003 C ATOM 37 C LIG 1 0.201 4.539 -1.599 0.00 0.00 -0.014 C ATOM 38 C LIG 1 0.316 5.889 -0.891 0.00 0.00 +0.007 C ATOM 39 C LIG 1 1.592 3.900 -1.754 0.00 0.00 +0.003 C ATOM 40 C LIG 1 1.493 2.385 -1.884 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7