REMARK Name = BDB058128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.484 0.348 0.835 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.263 0.561 1.996 0.00 0.00 +0.015 A ATOM 3 C LIG 1 1.659 0.626 1.933 0.00 0.00 +0.024 A ATOM 4 C LIG 1 2.345 0.493 0.714 0.00 0.00 +0.034 A ATOM 5 C LIG 1 1.580 0.295 -0.441 0.00 0.00 +0.024 A ATOM 6 C LIG 1 0.180 0.228 -0.389 0.00 0.00 +0.015 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -2.625 -0.490 0.017 0.00 0.00 -0.308 N ATOM 8 H LIG 1 -2.099 -0.980 -0.694 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -1.967 0.286 0.949 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -2.538 0.886 1.852 0.00 0.00 -0.270 OA BRANCH 7 18 ATOM 11 C LIG 1 -6.612 1.654 -1.944 0.00 0.00 +0.030 C ATOM 12 C LIG 1 -6.196 0.581 -0.909 0.00 0.00 +0.043 C ATOM 13 N LIG 1 -6.594 -0.732 -1.462 0.00 0.00 -0.180 NA ATOM 14 C LIG 1 -6.063 -1.966 -0.845 0.00 0.00 +0.043 C ATOM 15 C LIG 1 -6.363 -3.128 -1.824 0.00 0.00 +0.030 C ATOM 16 C LIG 1 -6.686 -2.349 0.514 0.00 0.00 +0.030 C ATOM 17 C LIG 1 -4.527 -1.856 -0.718 0.00 0.00 +0.046 C ATOM 18 C LIG 1 -4.083 -0.565 -0.029 0.00 0.00 +0.077 C ATOM 19 C LIG 1 -4.657 0.640 -0.778 0.00 0.00 +0.046 C ATOM 20 C LIG 1 -6.860 0.965 0.430 0.00 0.00 +0.030 C BRANCH 13 21 ATOM 21 O LIG 1 -8.044 -0.809 -1.493 0.00 0.00 -0.311 OA ATOM 22 H LIG 1 -8.218 -0.825 -2.453 0.00 0.00 +0.237 HD ENDBRANCH 13 21 ENDBRANCH 7 18 ENDBRANCH 1 9 BRANCH 4 23 ATOM 23 N LIG 1 3.741 0.559 0.724 0.00 0.00 -0.284 N ATOM 24 H LIG 1 4.184 0.739 1.614 0.00 0.00 +0.155 HD BRANCH 23 25 ATOM 25 C LIG 1 4.724 0.476 -0.256 0.00 0.00 +0.221 A ATOM 26 N LIG 1 5.981 0.616 0.197 0.00 0.00 -0.198 NA ATOM 27 C LIG 1 7.006 0.564 -0.680 0.00 0.00 +0.142 A ATOM 28 C LIG 1 6.776 0.354 -2.032 0.00 0.00 +0.076 A ATOM 29 BR LIG 1 8.148 0.270 -3.326 0.00 0.00 -0.045 Br ATOM 30 C LIG 1 5.463 0.214 -2.408 0.00 0.00 +0.133 A ATOM 31 N LIG 1 4.431 0.272 -1.546 0.00 0.00 -0.221 NA BRANCH 27 32 ATOM 32 N LIG 1 8.339 0.690 -0.217 0.00 0.00 -0.297 N ATOM 33 H LIG 1 8.884 1.272 -0.852 0.00 0.00 +0.154 HD BRANCH 32 34 ATOM 34 C LIG 1 8.824 0.791 1.109 0.00 0.00 +0.051 A ATOM 35 C LIG 1 10.018 1.495 1.374 0.00 0.00 +0.062 A ATOM 36 CL LIG 1 10.866 2.297 0.094 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 10.543 1.578 2.667 0.00 0.00 +0.022 A ATOM 38 C LIG 1 9.891 0.942 3.721 0.00 0.00 +0.002 A ATOM 39 C LIG 1 8.725 0.222 3.478 0.00 0.00 +0.002 A ATOM 40 C LIG 1 8.202 0.141 2.183 0.00 0.00 +0.025 A ENDBRANCH 32 34 ENDBRANCH 27 32 ENDBRANCH 23 25 ENDBRANCH 4 23 TORSDOF 7