REMARK Name = BDB020006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.935 -0.877 -1.022 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.193 -0.006 0.044 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.469 0.054 0.626 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -3.486 -0.767 0.109 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -3.245 -1.636 -0.968 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.962 -1.677 -1.534 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.743 0.975 1.740 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -2.269 0.755 3.051 0.00 0.00 +0.051 A ATOM 9 CL LIG 1 -1.333 -0.643 3.458 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -2.550 1.661 4.077 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -3.308 2.790 3.801 0.00 0.00 +0.125 A ATOM 12 F LIG 1 -3.578 3.659 4.784 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.791 3.035 2.522 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -3.510 2.131 1.496 0.00 0.00 +0.013 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.481 -0.718 -0.813 0.00 0.00 -0.307 N ATOM 16 H LIG 1 1.334 -0.768 0.187 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 0.412 -0.954 -1.649 0.00 0.00 +0.244 C ATOM 18 O LIG 1 0.530 -1.238 -2.835 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 2.831 -0.908 -1.288 0.00 0.00 +0.140 C BRANCH 19 24 ATOM 20 C LIG 1 4.960 1.620 0.601 0.00 0.00 +0.124 A ATOM 21 C LIG 1 5.590 0.794 1.540 0.00 0.00 +0.091 A ATOM 22 C LIG 1 5.340 -0.578 1.563 0.00 0.00 +0.124 A ATOM 23 C LIG 1 4.450 -1.125 0.637 0.00 0.00 +0.051 A ATOM 24 C LIG 1 3.816 -0.317 -0.316 0.00 0.00 -0.023 A ATOM 25 C LIG 1 4.073 1.063 -0.321 0.00 0.00 +0.051 A BRANCH 20 27 ATOM 26 C LIG 1 4.705 3.825 -0.255 0.00 0.00 +0.277 C ATOM 27 O LIG 1 5.293 2.945 0.695 0.00 0.00 -0.495 OA ENDBRANCH 20 27 BRANCH 22 28 ATOM 28 O LIG 1 5.888 -1.482 2.431 0.00 0.00 -0.495 OA ATOM 29 C LIG 1 6.838 -0.983 3.363 0.00 0.00 +0.277 C ENDBRANCH 22 28 ENDBRANCH 19 24 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 30 ATOM 30 C LIG 1 -4.354 -2.502 -1.526 0.00 0.00 +0.161 C BRANCH 30 31 ATOM 31 N LIG 1 -4.840 -1.982 -2.783 0.00 0.00 -0.295 N ATOM 32 C LIG 1 -4.497 -2.500 -4.007 0.00 0.00 +0.296 A ATOM 33 N LIG 1 -3.778 -3.525 -4.291 0.00 0.00 -0.250 NA ATOM 34 H LIG 1 -3.748 -3.583 -5.315 0.00 0.00 +0.191 HD ATOM 35 O LIG 1 -5.056 -1.749 -5.031 0.00 0.00 -0.431 OA ATOM 36 C LIG 1 -5.735 -0.762 -4.304 0.00 0.00 +0.217 A ATOM 37 C LIG 1 -5.618 -0.883 -2.987 0.00 0.00 +0.129 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 8