REMARK Name = BDB005771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.755 -0.962 0.712 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.262 -0.354 0.000 0.00 0.00 -0.310 N ATOM 3 C LIG 1 1.379 -1.168 0.087 0.00 0.00 +0.096 A ATOM 4 C LIG 1 1.031 -2.087 1.069 0.00 0.00 +0.095 A ATOM 5 C LIG 1 1.958 -3.021 1.530 0.00 0.00 +0.061 A ATOM 6 C LIG 1 3.210 -2.964 0.944 0.00 0.00 +0.112 A ATOM 7 N LIG 1 3.548 -2.091 -0.037 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 2.642 -1.196 -0.509 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -0.268 -1.928 1.460 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 4.293 -3.888 1.358 0.00 0.00 +0.201 A ATOM 11 N LIG 1 4.042 -4.976 2.107 0.00 0.00 -0.270 N ATOM 12 H LIG 1 3.174 -5.349 2.446 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 5.214 -5.604 2.283 0.00 0.00 +0.440 A ATOM 14 O LIG 1 5.373 -6.648 2.894 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 6.197 -4.881 1.660 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 5.545 -3.761 1.055 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 3.071 -0.370 -1.624 0.00 0.00 +0.022 A ATOM 18 C LIG 1 4.168 0.495 -1.517 0.00 0.00 +0.033 A ATOM 19 C LIG 1 4.541 1.280 -2.603 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 5.863 2.367 -2.483 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 3.813 1.172 -3.778 0.00 0.00 +0.130 A ATOM 22 N LIG 1 2.758 0.338 -3.935 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 2.431 -0.425 -2.864 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 26 ATOM 24 C LIG 1 -4.325 -0.631 1.340 0.00 0.00 +0.137 C ATOM 25 C LIG 1 -2.913 -1.029 1.775 0.00 0.00 +0.140 C ATOM 26 N LIG 1 -2.046 -0.546 0.690 0.00 0.00 -0.293 N ATOM 27 C LIG 1 -2.850 -0.405 -0.549 0.00 0.00 +0.111 C ATOM 28 C LIG 1 -4.259 -0.886 -0.158 0.00 0.00 +0.058 C BRANCH 27 29 ATOM 29 C LIG 1 -2.356 -1.097 -1.824 0.00 0.00 +0.088 C ATOM 30 C LIG 1 -3.168 -0.999 -3.101 0.00 0.00 +0.040 C ATOM 31 C LIG 1 -1.896 -0.223 -2.977 0.00 0.00 +0.040 C BRANCH 29 32 ATOM 32 O LIG 1 -1.558 -2.301 -1.690 0.00 0.00 -0.375 OA ATOM 33 C LIG 1 -2.269 -3.459 -1.278 0.00 0.00 +0.194 C ENDBRANCH 29 32 ENDBRANCH 27 29 BRANCH 24 35 ATOM 34 C LIG 1 -6.634 -0.975 1.764 0.00 0.00 +0.194 C ATOM 35 O LIG 1 -5.308 -1.433 1.987 0.00 0.00 -0.378 OA ENDBRANCH 24 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 0.223 0.989 -0.552 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 1.047 2.019 0.249 0.00 0.00 +0.009 C ATOM 38 C LIG 1 0.450 2.235 1.655 0.00 0.00 +0.005 C ATOM 39 C LIG 1 0.821 3.602 2.216 0.00 0.00 +0.003 C ATOM 40 C LIG 1 0.224 4.736 1.364 0.00 0.00 -0.014 C ATOM 41 C LIG 1 1.023 6.024 1.569 0.00 0.00 +0.007 C ATOM 42 C LIG 1 0.126 4.364 -0.127 0.00 0.00 +0.003 C ATOM 43 C LIG 1 1.181 3.341 -0.535 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 8