REMARK Name = BDB055176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.094 -0.613 0.049 0.00 0.00 +0.090 C ATOM 2 C LIG 1 0.261 0.051 -0.215 0.00 0.00 +0.034 C ATOM 3 C LIG 1 1.369 -1.026 -0.308 0.00 0.00 +0.072 C ATOM 4 C LIG 1 1.049 -2.245 0.614 0.00 0.00 +0.099 C ATOM 5 N LIG 1 0.232 -1.916 1.784 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 0.738 -1.239 2.358 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.065 -1.329 1.410 0.00 0.00 +0.093 C ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 2.690 -0.370 -0.179 0.00 0.00 -0.283 NA ATOM 9 C LIG 1 3.791 -0.872 -1.036 0.00 0.00 +0.033 C ATOM 10 C LIG 1 4.265 -2.293 -0.672 0.00 0.00 +0.029 C ATOM 11 C LIG 1 3.400 -0.863 -2.534 0.00 0.00 +0.029 C ATOM 12 C LIG 1 4.976 0.130 -0.906 0.00 0.00 +0.135 C ATOM 13 N LIG 1 5.407 0.361 0.465 0.00 0.00 -0.267 N ATOM 14 C LIG 1 4.412 0.601 1.419 0.00 0.00 +0.234 C ATOM 15 O LIG 1 4.569 1.309 2.417 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 3.102 -0.169 1.229 0.00 0.00 +0.181 C BRANCH 13 17 ATOM 17 C LIG 1 6.735 0.843 0.708 0.00 0.00 +0.055 A ATOM 18 C LIG 1 7.458 0.472 1.861 0.00 0.00 +0.062 A ATOM 19 CL LIG 1 6.890 -0.732 2.973 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 8.746 0.974 2.085 0.00 0.00 +0.022 A ATOM 21 C LIG 1 9.337 1.835 1.161 0.00 0.00 +0.002 A ATOM 22 C LIG 1 8.648 2.183 0.003 0.00 0.00 +0.002 A ATOM 23 C LIG 1 7.361 1.686 -0.226 0.00 0.00 +0.025 A ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 1 26 ATOM 24 N LIG 1 -3.484 -0.189 0.136 0.00 0.00 -0.310 N ATOM 25 H LIG 1 -3.557 -1.153 -0.173 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -2.238 0.393 0.007 0.00 0.00 +0.218 C ATOM 27 O LIG 1 -2.067 1.598 -0.140 0.00 0.00 -0.275 OA BRANCH 24 28 ATOM 28 C LIG 1 -4.721 0.583 -0.053 0.00 0.00 +0.099 C BRANCH 28 29 ATOM 29 C LIG 1 -5.901 -0.399 -0.205 0.00 0.00 +0.182 C BRANCH 29 30 ATOM 30 O LIG 1 -5.558 -1.390 -1.186 0.00 0.00 -0.378 OA BRANCH 30 32 ATOM 31 C LIG 1 -6.186 -3.324 -2.434 0.00 0.00 +0.034 C ATOM 32 C LIG 1 -6.628 -2.308 -1.400 0.00 0.00 +0.156 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 C LIG 1 -4.946 1.565 1.114 0.00 0.00 +0.027 C BRANCH 33 34 ATOM 34 C LIG 1 -6.213 2.440 1.020 0.00 0.00 -0.015 C ATOM 35 C LIG 1 -6.315 3.334 2.260 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -6.229 3.304 -0.241 0.00 0.00 +0.007 C ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 24 28 ENDBRANCH 1 26 TORSDOF 9