REMARK Name = BDB058945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.729 -3.020 2.003 0.00 0.00 +0.090 C ATOM 2 C LIG 1 -1.554 -2.232 1.066 0.00 0.00 +0.147 A ATOM 3 C LIG 1 -1.362 -1.094 0.308 0.00 0.00 +0.106 A ATOM 4 C LIG 1 -2.638 -0.866 -0.289 0.00 0.00 +0.128 A ATOM 5 N LIG 1 -3.510 -1.820 0.059 0.00 0.00 -0.077 NA ATOM 6 O LIG 1 -2.830 -2.671 0.902 0.00 0.00 -0.359 OA ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.042 0.217 -1.178 0.00 0.00 +0.034 A ATOM 8 C LIG 1 -3.893 1.243 -0.710 0.00 0.00 +0.065 A ATOM 9 C LIG 1 -4.280 2.268 -1.597 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -3.824 2.289 -2.914 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -2.977 1.283 -3.369 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -2.587 0.251 -2.510 0.00 0.00 +0.051 A ATOM 13 CL LIG 1 -1.545 -0.969 -3.167 0.00 0.00 -0.083 Cl BRANCH 8 14 ATOM 14 C LIG 1 -4.413 1.265 0.710 0.00 0.00 +0.418 C ATOM 15 F LIG 1 -5.429 0.385 0.915 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -4.920 2.485 1.063 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -3.466 0.993 1.649 0.00 0.00 -0.166 F ENDBRANCH 8 14 ENDBRANCH 4 7 BRANCH 3 18 ATOM 18 C LIG 1 -0.172 -0.271 0.185 0.00 0.00 +0.254 C ATOM 19 N LIG 1 1.010 -0.989 0.199 0.00 0.00 -0.281 N ATOM 20 H LIG 1 0.927 -1.995 0.161 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 -0.273 0.941 0.040 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 2.324 -0.481 0.143 0.00 0.00 +0.034 A ATOM 23 C LIG 1 2.640 0.879 0.179 0.00 0.00 +0.024 A ATOM 24 C LIG 1 3.975 1.302 0.126 0.00 0.00 +0.017 A ATOM 25 C LIG 1 5.010 0.366 0.038 0.00 0.00 +0.059 A ATOM 26 C LIG 1 4.699 -0.997 0.006 0.00 0.00 +0.017 A ATOM 27 C LIG 1 3.365 -1.415 0.060 0.00 0.00 +0.024 A BRANCH 25 28 ATOM 28 C LIG 1 6.436 0.765 -0.020 0.00 0.00 +0.337 C ATOM 29 O LIG 1 7.384 0.006 -0.093 0.00 0.00 -0.245 OA BRANCH 28 30 ATOM 30 O LIG 1 6.608 2.098 0.015 0.00 0.00 -0.477 OA ATOM 31 H LIG 1 7.580 2.213 -0.031 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 25 28 ENDBRANCH 19 22 ENDBRANCH 3 18 TORSDOF 6