REMARK Name = BDB004500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.019 -0.847 0.114 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.087 -0.405 1.093 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.293 -0.024 0.180 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.683 1.440 0.428 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.021 1.507 0.815 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.661 2.692 1.112 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.907 3.860 1.017 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.555 3.822 0.639 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -4.642 5.375 1.375 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.565 0.240 0.860 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -5.511 0.009 1.129 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.931 2.604 0.344 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.638 -0.735 0.524 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.888 -1.928 0.518 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.806 -0.312 -1.272 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -2.339 0.613 -2.384 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -1.995 -0.085 -3.703 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -1.800 -1.561 -3.361 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -2.173 -1.682 -1.885 0.00 0.00 +0.023 C ATOM 20 N LIG 1 -0.323 -0.209 -1.194 0.00 0.00 -0.298 NA ATOM 21 H LIG 1 -0.065 0.779 -1.143 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 22 ATOM 22 C LIG 1 -1.370 -1.323 2.269 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.421 -2.721 2.169 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -1.218 -3.311 0.982 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -1.701 -3.518 3.282 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -1.753 -5.234 3.143 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -1.942 -2.929 4.522 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -1.906 -1.542 4.643 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.626 -0.747 3.528 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 1 31 ATOM 30 O LIG 1 1.696 0.115 1.615 0.00 0.00 -0.274 OA ATOM 31 C LIG 1 1.431 -0.389 0.530 0.00 0.00 +0.231 C ATOM 32 N LIG 1 2.365 -0.611 -0.466 0.00 0.00 -0.311 N ATOM 33 H LIG 1 1.975 -0.808 -1.384 0.00 0.00 +0.149 HD BRANCH 32 34 ATOM 34 C LIG 1 3.742 -0.156 -0.361 0.00 0.00 +0.073 C ATOM 35 C LIG 1 4.646 -0.973 -1.298 0.00 0.00 +0.025 C ATOM 36 C LIG 1 5.888 -0.210 -1.776 0.00 0.00 +0.033 C ATOM 37 C LIG 1 6.359 0.829 -0.765 0.00 0.00 +0.115 C ATOM 38 C LIG 1 5.275 1.873 -0.478 0.00 0.00 +0.033 C ATOM 39 C LIG 1 3.848 1.342 -0.659 0.00 0.00 +0.025 C BRANCH 37 40 ATOM 40 O LIG 1 6.704 0.149 0.439 0.00 0.00 -0.392 OA ATOM 41 H LIG 1 7.052 0.808 1.065 0.00 0.00 +0.210 HD ENDBRANCH 37 40 ENDBRANCH 32 34 ENDBRANCH 1 31 TORSDOF 4