REMARK Name = BDB016639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.697 -0.734 -0.073 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.771 0.062 0.645 0.00 0.00 +0.045 A ATOM 3 C LIG 1 4.431 -0.289 0.421 0.00 0.00 +0.097 A ATOM 4 C LIG 1 4.088 -1.371 -0.470 0.00 0.00 +0.063 A ATOM 5 C LIG 1 2.723 -1.461 -0.484 0.00 0.00 +0.221 A ATOM 6 O LIG 1 1.878 -2.290 -1.099 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 0.541 -1.793 -1.212 0.00 0.00 +0.251 C ATOM 8 C LIG 1 -0.017 -1.301 0.141 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -1.315 -0.622 -0.079 0.00 0.00 -0.276 NA ATOM 10 C LIG 1 -1.182 0.772 0.445 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -2.080 1.745 -0.283 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -2.928 2.373 0.634 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -3.857 3.320 0.260 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.928 3.637 -1.097 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -3.090 3.012 -2.037 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -5.067 4.814 -1.630 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -2.697 1.892 1.915 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -3.196 2.171 2.746 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -2.156 2.053 -1.632 0.00 0.00 +0.009 A ATOM 20 C LIG 1 0.331 1.080 0.330 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -1.700 0.923 1.923 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -1.325 0.303 2.907 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 0.937 -0.262 0.771 0.00 0.00 +0.141 C ATOM 24 N LIG 1 2.310 -0.476 0.373 0.00 0.00 -0.227 N ATOM 25 C LIG 1 4.962 -2.176 -1.189 0.00 0.00 +0.016 A ATOM 26 N LIG 1 3.307 0.237 0.935 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 6.302 -1.806 -0.949 0.00 0.00 +0.016 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 0.801 2.345 1.031 0.00 0.00 -0.003 A ATOM 29 C LIG 1 0.874 3.542 0.298 0.00 0.00 +0.145 A ATOM 30 F LIG 1 0.546 3.528 -1.004 0.00 0.00 -0.204 F ATOM 31 C LIG 1 1.279 4.738 0.891 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 1.349 6.193 -0.027 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 1.625 4.762 2.239 0.00 0.00 +0.023 A ATOM 34 C LIG 1 1.564 3.586 2.985 0.00 0.00 +0.002 A ATOM 35 C LIG 1 1.156 2.389 2.388 0.00 0.00 +0.007 A ENDBRANCH 20 28 BRANCH 1 37 ATOM 36 O LIG 1 8.576 0.463 0.848 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 8.134 -0.410 0.125 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 8.955 -1.197 -0.593 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 9.850 -0.869 -0.365 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 9 40 ATOM 40 C LIG 1 -2.487 -1.365 0.409 0.00 0.00 +0.092 C BRANCH 40 41 ATOM 41 C LIG 1 -2.820 -2.627 -0.418 0.00 0.00 +0.029 C ATOM 42 C LIG 1 -3.188 -2.289 -1.873 0.00 0.00 +0.164 C ATOM 43 O LIG 1 -4.596 -2.106 -2.002 0.00 0.00 -0.379 OA ATOM 44 C LIG 1 -5.324 -3.324 -1.832 0.00 0.00 +0.160 C ATOM 45 C LIG 1 -4.742 -4.224 -0.744 0.00 0.00 +0.028 C ATOM 46 C LIG 1 -3.961 -3.403 0.271 0.00 0.00 +0.009 C ENDBRANCH 40 41 ENDBRANCH 9 40 TORSDOF 5