REMARK Name = BDB055869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.130 1.601 0.030 0.00 0.00 -0.276 N ATOM 2 C LIG 1 -0.847 0.304 0.055 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -0.052 -0.775 -0.738 0.00 0.00 +0.174 C ATOM 4 O LIG 1 1.243 -0.936 -0.147 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 2.003 0.270 -0.189 0.00 0.00 +0.209 C ATOM 6 C LIG 1 1.244 1.631 -0.207 0.00 0.00 +0.246 C ATOM 7 O LIG 1 1.841 2.689 -0.415 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.208 -0.114 1.482 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -0.308 0.005 2.553 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.671 -0.400 3.841 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.937 -0.931 4.072 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -2.380 -1.430 5.657 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -2.844 -1.060 3.025 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.482 -0.654 1.738 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -0.759 -2.114 -0.850 0.00 0.00 -0.017 A ATOM 16 C LIG 1 -1.765 -2.287 -1.816 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -2.448 -3.502 -1.921 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.132 -4.551 -1.060 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.978 -6.043 -1.188 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -1.139 -4.397 -0.097 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.455 -3.183 0.007 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -0.891 2.867 -0.144 0.00 0.00 +0.185 C BRANCH 22 23 ATOM 23 C LIG 1 -1.236 2.998 -1.632 0.00 0.00 +0.325 C ATOM 24 O LIG 1 -1.525 2.086 -2.394 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 O LIG 1 -1.202 4.271 -2.075 0.00 0.00 -0.479 OA ATOM 26 H LIG 1 -1.398 4.209 -3.034 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 27 ATOM 27 C LIG 1 -2.134 2.967 0.756 0.00 0.00 +0.034 C BRANCH 27 29 ATOM 28 C LIG 1 -3.952 4.509 -0.151 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -2.773 4.362 0.800 0.00 0.00 -0.001 C ENDBRANCH 27 29 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 5 30 ATOM 30 C LIG 1 2.976 0.214 -1.385 0.00 0.00 +0.076 C BRANCH 30 31 ATOM 31 C LIG 1 4.100 -0.778 -1.175 0.00 0.00 -0.044 A ATOM 32 C LIG 1 3.901 -2.145 -1.427 0.00 0.00 +0.006 A ATOM 33 C LIG 1 4.935 -3.058 -1.218 0.00 0.00 +0.038 A ATOM 34 C LIG 1 6.165 -2.607 -0.757 0.00 0.00 +0.123 A ATOM 35 F LIG 1 7.157 -3.485 -0.557 0.00 0.00 -0.205 F ATOM 36 C LIG 1 6.382 -1.259 -0.498 0.00 0.00 +0.038 A ATOM 37 C LIG 1 5.349 -0.343 -0.705 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 9