REMARK Name = BDB007143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.178 -4.827 -0.641 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.950 -3.646 0.239 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.718 -2.943 0.414 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.944 -1.908 1.323 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.082 -1.029 1.714 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.357 -1.205 1.165 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -1.605 -2.223 0.242 0.00 0.00 +0.037 A ATOM 8 N LIG 1 2.279 -1.974 1.689 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -0.576 -3.103 -0.126 0.00 0.00 +0.023 A ATOM 10 C LIG 1 2.896 -3.033 1.048 0.00 0.00 +0.020 A ATOM 11 C LIG 1 4.334 -3.377 1.241 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -2.952 -2.430 -0.357 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -3.741 -1.307 -0.482 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -3.309 -0.398 -0.384 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -3.295 -3.543 -0.741 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.036 -1.354 -1.144 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -6.094 -2.035 -0.269 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -5.450 0.051 -1.545 0.00 0.00 -0.027 A ATOM 19 C LIG 1 -5.785 1.024 -0.584 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -6.155 2.332 -0.940 0.00 0.00 -0.044 A ATOM 21 C LIG 1 -6.159 2.653 -2.305 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -5.821 1.708 -3.276 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -5.467 0.415 -2.897 0.00 0.00 +0.005 A BRANCH 20 24 ATOM 24 C LIG 1 -6.503 3.362 0.108 0.00 0.00 +0.019 C ATOM 25 C LIG 1 -7.832 4.079 0.051 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -7.578 3.072 1.130 0.00 0.00 +0.009 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 2.922 -1.079 2.650 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 3.817 -0.053 1.990 0.00 0.00 -0.026 A ATOM 29 C LIG 1 5.129 0.134 2.457 0.00 0.00 +0.029 A ATOM 30 C LIG 1 5.963 1.089 1.870 0.00 0.00 +0.083 A ATOM 31 CL LIG 1 7.553 1.297 2.507 0.00 0.00 -0.080 Cl ATOM 32 C LIG 1 5.499 1.861 0.802 0.00 0.00 +0.140 A ATOM 33 C LIG 1 4.186 1.718 0.360 0.00 0.00 +0.047 A ATOM 34 C LIG 1 3.352 0.763 0.946 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 6.270 2.832 0.216 0.00 0.00 -0.476 OA BRANCH 35 36 ATOM 36 C LIG 1 7.145 2.283 -0.793 0.00 0.00 +0.278 C ATOM 37 C LIG 1 6.537 2.525 -2.169 0.00 0.00 +0.064 C BRANCH 36 38 ATOM 38 C LIG 1 8.491 3.006 -0.705 0.00 0.00 +0.346 C ATOM 39 O LIG 1 9.418 2.834 -1.484 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 8.569 3.875 0.333 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 7.729 3.861 0.843 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 10