REMARK Name = BDB056366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.942 1.429 0.463 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.442 1.760 -0.056 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.590 2.756 -0.780 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.500 0.929 0.296 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.471 -0.043 1.370 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.387 -0.905 1.713 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.619 -1.864 2.734 0.00 0.00 +0.025 A ATOM 8 C LIG 1 1.808 -1.942 3.457 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.826 -1.059 3.175 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -0.899 -0.961 1.048 0.00 0.00 -0.261 N ATOM 11 C LIG 1 -2.010 -1.629 1.627 0.00 0.00 +0.286 C ATOM 12 O LIG 1 -2.200 -1.657 2.843 0.00 0.00 -0.266 OA ATOM 13 C LIG 1 2.653 -0.132 2.150 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.212 0.002 0.004 0.00 0.00 +0.146 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -2.888 -2.328 0.693 0.00 0.00 +0.190 A ATOM 16 O LIG 1 -4.149 -2.661 1.113 0.00 0.00 -0.455 OA ATOM 17 C LIG 1 -4.767 -3.312 0.093 0.00 0.00 +0.103 A ATOM 18 C LIG 1 -6.157 -3.746 0.338 0.00 0.00 +0.086 C ATOM 19 C LIG 1 -3.918 -3.421 -0.985 0.00 0.00 +0.045 A ATOM 20 C LIG 1 -2.707 -2.799 -0.597 0.00 0.00 +0.055 A ENDBRANCH 11 15 BRANCH 1 22 ATOM 21 C LIG 1 -3.176 2.505 0.283 0.00 0.00 +0.230 C ATOM 22 N LIG 1 -1.870 2.404 -0.125 0.00 0.00 -0.301 N ATOM 23 H LIG 1 -1.443 3.128 -0.698 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 -3.671 1.680 1.050 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 -3.992 3.658 -0.361 0.00 0.00 +0.137 C ATOM 26 C LIG 1 -3.290 5.012 -0.268 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 -5.479 4.247 1.521 0.00 0.00 +0.101 C ATOM 28 N LIG 1 -5.375 3.679 0.180 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 -5.678 2.702 0.241 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 1 22 BRANCH 4 30 ATOM 30 C LIG 1 2.777 1.214 -0.402 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 3.531 -0.008 -0.927 0.00 0.00 +0.020 A ATOM 32 C LIG 1 4.898 -0.264 -0.575 0.00 0.00 -0.010 A ATOM 33 C LIG 1 5.512 -1.451 -1.056 0.00 0.00 -0.016 A ATOM 34 C LIG 1 6.840 -1.763 -0.717 0.00 0.00 +0.023 A ATOM 35 C LIG 1 7.588 -0.907 0.083 0.00 0.00 +0.018 A ATOM 36 C LIG 1 7.031 0.272 0.549 0.00 0.00 +0.016 A ATOM 37 BR LIG 1 9.372 -1.346 0.525 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 4.800 -2.322 -1.884 0.00 0.00 +0.012 A ATOM 39 C LIG 1 3.496 -2.035 -2.277 0.00 0.00 +0.046 A ATOM 40 C LIG 1 5.708 0.588 0.221 0.00 0.00 +0.010 A ATOM 41 C LIG 1 2.862 -0.880 -1.823 0.00 0.00 +0.125 A BRANCH 41 42 ATOM 42 O LIG 1 1.596 -0.512 -2.201 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 0.995 -1.226 -3.275 0.00 0.00 +0.277 C ENDBRANCH 41 42 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 7