REMARK Name = BDB007181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.818 -0.864 0.576 0.00 0.00 -0.260 N ATOM 2 C LIG 1 1.921 0.273 0.269 0.00 0.00 +0.142 C ATOM 3 C LIG 1 0.537 -0.256 -0.094 0.00 0.00 -0.015 A ATOM 4 C LIG 1 0.010 -1.303 0.667 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -1.282 -1.776 0.415 0.00 0.00 +0.053 A ATOM 6 C LIG 1 -2.044 -1.223 -0.620 0.00 0.00 +0.162 A ATOM 7 C LIG 1 -1.500 -0.206 -1.427 0.00 0.00 +0.162 A ATOM 8 C LIG 1 0.865 -1.875 1.761 0.00 0.00 +0.132 C ATOM 9 C LIG 1 -0.215 0.276 -1.154 0.00 0.00 +0.055 A ATOM 10 C LIG 1 2.353 -1.887 1.424 0.00 0.00 +0.225 C ATOM 11 O LIG 1 3.067 -2.738 1.959 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 1.878 1.352 1.367 0.00 0.00 -0.022 A ATOM 13 C LIG 1 1.100 2.512 1.177 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.048 3.518 2.148 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.782 3.387 3.321 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 1.721 4.625 4.513 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 2.571 2.261 3.529 0.00 0.00 +0.020 A ATOM 18 C LIG 1 2.622 1.254 2.559 0.00 0.00 +0.007 A ENDBRANCH 2 12 BRANCH 1 22 ATOM 19 C LIG 1 6.841 -0.806 -0.909 0.00 0.00 +0.120 A ATOM 20 C LIG 1 6.123 0.377 -0.778 0.00 0.00 +0.047 A ATOM 21 C LIG 1 4.806 0.358 -0.289 0.00 0.00 +0.027 A ATOM 22 C LIG 1 4.176 -0.840 0.089 0.00 0.00 +0.037 A ATOM 23 C LIG 1 4.918 -2.020 -0.053 0.00 0.00 +0.027 A ATOM 24 C LIG 1 6.230 -2.002 -0.545 0.00 0.00 +0.047 A BRANCH 19 26 ATOM 25 C LIG 1 8.796 0.272 -1.723 0.00 0.00 +0.277 C ATOM 26 O LIG 1 8.121 -0.929 -1.371 0.00 0.00 -0.495 OA ENDBRANCH 19 26 ENDBRANCH 1 22 BRANCH 7 27 ATOM 27 O LIG 1 -2.312 0.267 -2.428 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -1.746 1.177 -3.360 0.00 0.00 +0.277 C ENDBRANCH 7 27 BRANCH 6 29 ATOM 29 O LIG 1 -3.309 -1.647 -0.941 0.00 0.00 -0.487 OA BRANCH 29 30 ATOM 30 C LIG 1 -4.085 -2.212 0.115 0.00 0.00 +0.244 C BRANCH 30 31 ATOM 31 C LIG 1 -5.569 -2.294 -0.305 0.00 0.00 +0.125 C BRANCH 31 32 ATOM 32 N LIG 1 -6.349 -1.050 -0.406 0.00 0.00 -0.295 NA ATOM 33 C LIG 1 -5.877 -0.113 -1.442 0.00 0.00 +0.112 C ATOM 34 C LIG 1 -5.223 1.153 -0.867 0.00 0.00 +0.175 C ATOM 35 O LIG 1 -6.099 1.897 -0.003 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 -7.056 1.069 0.675 0.00 0.00 +0.175 C ATOM 37 C LIG 1 -6.562 -0.372 0.883 0.00 0.00 +0.112 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 TORSDOF 8