REMARK Name = BDB064445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.179 0.229 0.962 0.00 0.00 +0.026 C ATOM 2 C LIG 1 -0.626 1.660 1.304 0.00 0.00 +0.092 C ATOM 3 C LIG 1 -1.108 2.620 0.273 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -1.656 2.316 -0.946 0.00 0.00 +0.065 A ATOM 5 N LIG 1 -1.983 3.450 -1.634 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -1.618 4.439 -0.853 0.00 0.00 +0.191 A ATOM 7 C LIG 1 -1.880 0.934 -1.427 0.00 0.00 +0.062 C ATOM 8 N LIG 1 -1.072 3.985 0.320 0.00 0.00 -0.329 N ATOM 9 H LIG 1 -0.743 4.555 1.087 0.00 0.00 +0.168 HD ATOM 10 C LIG 1 -1.055 -0.085 -0.582 0.00 0.00 +0.017 C ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -0.981 2.125 2.688 0.00 0.00 +0.070 A ATOM 12 N LIG 1 -0.012 2.686 3.493 0.00 0.00 -0.219 NA ATOM 13 C LIG 1 -0.615 3.002 4.610 0.00 0.00 +0.191 A ATOM 14 N LIG 1 -1.944 2.688 4.564 0.00 0.00 -0.333 N ATOM 15 H LIG 1 -2.612 2.871 5.297 0.00 0.00 +0.168 HD ATOM 16 C LIG 1 -2.198 2.133 3.340 0.00 0.00 +0.109 A BRANCH 13 17 ATOM 17 N LIG 1 -0.073 3.569 5.694 0.00 0.00 -0.329 N ATOM 18 H LIG 1 -0.441 3.348 6.612 0.00 0.00 +0.145 HD ATOM 19 H LIG 1 0.945 3.575 5.693 0.00 0.00 +0.145 HD ENDBRANCH 13 17 ENDBRANCH 2 11 BRANCH 6 20 ATOM 20 N LIG 1 -1.730 5.752 -1.099 0.00 0.00 -0.329 N ATOM 21 H LIG 1 -1.951 5.969 -2.067 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -1.041 6.388 -0.715 0.00 0.00 +0.145 HD ENDBRANCH 6 20 BRANCH 1 23 ATOM 23 C LIG 1 -0.541 -0.839 1.871 0.00 0.00 +0.109 C BRANCH 23 25 ATOM 24 C LIG 1 1.459 -2.208 2.179 0.00 0.00 +0.261 C ATOM 25 N LIG 1 0.844 -1.129 1.570 0.00 0.00 -0.310 N ATOM 26 H LIG 1 1.464 -0.355 1.364 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 0.840 -3.018 2.862 0.00 0.00 -0.269 OA BRANCH 24 30 ATOM 28 C LIG 1 3.019 -1.906 -0.491 0.00 0.00 +0.149 C ATOM 29 N LIG 1 3.598 -2.057 0.828 0.00 0.00 -0.345 N ATOM 30 C LIG 1 2.895 -2.248 2.005 0.00 0.00 +0.105 A ATOM 31 C LIG 1 3.837 -2.542 2.983 0.00 0.00 +0.047 A ATOM 32 C LIG 1 5.108 -2.445 2.393 0.00 0.00 +0.036 A ATOM 33 BR LIG 1 6.722 -2.717 3.301 0.00 0.00 -0.049 Br ATOM 34 C LIG 1 4.948 -2.137 1.068 0.00 0.00 +0.101 A ENDBRANCH 24 30 ENDBRANCH 23 25 ENDBRANCH 1 23 BRANCH 10 35 ATOM 35 C LIG 1 -1.488 -1.524 -0.927 0.00 0.00 +0.108 C BRANCH 35 36 ATOM 36 N LIG 1 -1.504 -1.805 -2.352 0.00 0.00 -0.310 N ATOM 37 H LIG 1 -2.322 -2.275 -2.713 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -0.334 -1.938 -3.074 0.00 0.00 +0.260 C ATOM 39 O LIG 1 0.772 -1.764 -2.574 0.00 0.00 -0.269 OA BRANCH 38 40 ATOM 40 C LIG 1 -0.523 -2.320 -4.456 0.00 0.00 +0.103 A ATOM 41 N LIG 1 -1.657 -2.096 -5.209 0.00 0.00 -0.345 N ATOM 42 H LIG 1 -2.482 -1.605 -4.894 0.00 0.00 +0.167 HD ATOM 43 C LIG 1 -1.482 -2.581 -6.472 0.00 0.00 +0.083 A ATOM 44 BR LIG 1 -2.778 -2.508 -7.854 0.00 0.00 -0.031 Br ATOM 45 C LIG 1 -0.219 -3.105 -6.571 0.00 0.00 +0.035 A ATOM 46 C LIG 1 0.393 -2.925 -5.306 0.00 0.00 +0.033 A ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 10 35 TORSDOF 9