REMARK Name = BDB053897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.774 -0.512 4.528 0.00 0.00 -0.245 OA ATOM 2 C LIG 1 -2.665 -0.317 3.335 0.00 0.00 +0.341 C ATOM 3 C LIG 1 -2.472 0.968 2.677 0.00 0.00 +0.069 A ATOM 4 C LIG 1 -2.467 0.780 1.304 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.287 1.861 0.452 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -2.122 3.123 1.025 0.00 0.00 +0.159 A ATOM 7 C LIG 1 -2.132 3.294 2.415 0.00 0.00 +0.159 A ATOM 8 F LIG 1 -1.978 4.518 2.938 0.00 0.00 -0.202 F ATOM 9 F LIG 1 -1.957 4.183 0.221 0.00 0.00 -0.202 F ATOM 10 C LIG 1 -2.654 -0.671 1.008 0.00 0.00 +0.153 C ATOM 11 C LIG 1 -1.529 -1.334 0.184 0.00 0.00 +0.137 C ATOM 12 C LIG 1 -1.783 -2.849 0.118 0.00 0.00 +0.098 C ATOM 13 N LIG 1 -3.198 -3.240 0.018 0.00 0.00 -0.315 NA ATOM 14 H LIG 1 -3.540 -3.461 0.958 0.00 0.00 +0.122 HD ATOM 15 C LIG 1 -4.021 -2.177 -0.545 0.00 0.00 +0.085 C ATOM 16 C LIG 1 -4.024 -0.923 0.334 0.00 0.00 +0.069 C ATOM 17 C LIG 1 -2.309 2.210 3.267 0.00 0.00 +0.056 A ATOM 18 O LIG 1 -2.741 -1.254 2.343 0.00 0.00 -0.449 OA ENDROOT BRANCH 11 19 ATOM 19 C LIG 1 -0.122 -1.072 0.730 0.00 0.00 +0.225 C ATOM 20 N LIG 1 0.971 -1.181 -0.146 0.00 0.00 -0.294 N ATOM 21 O LIG 1 0.037 -0.789 1.920 0.00 0.00 -0.275 OA BRANCH 20 22 ATOM 22 C LIG 1 0.893 -1.797 -1.455 0.00 0.00 +0.077 C ATOM 23 C LIG 1 1.625 -1.277 -2.671 0.00 0.00 +0.024 C ATOM 24 C LIG 1 0.139 -1.171 -2.604 0.00 0.00 +0.024 C ENDBRANCH 20 22 BRANCH 20 25 ATOM 25 C LIG 1 2.307 -1.083 0.470 0.00 0.00 +0.144 C BRANCH 25 26 ATOM 26 C LIG 1 3.254 -0.093 -0.179 0.00 0.00 -0.011 A ATOM 27 C LIG 1 3.018 1.299 -0.206 0.00 0.00 +0.057 A ATOM 28 CL LIG 1 1.588 1.950 0.524 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 3.941 2.168 -0.819 0.00 0.00 +0.073 A ATOM 30 C LIG 1 5.109 1.632 -1.391 0.00 0.00 +0.014 A ATOM 31 C LIG 1 5.358 0.264 -1.354 0.00 0.00 +0.001 A ATOM 32 C LIG 1 4.440 -0.591 -0.751 0.00 0.00 +0.006 A BRANCH 29 33 ATOM 33 C LIG 1 3.707 3.657 -0.877 0.00 0.00 +0.419 C ATOM 34 F LIG 1 3.627 4.238 0.351 0.00 0.00 -0.166 F ATOM 35 F LIG 1 4.706 4.327 -1.526 0.00 0.00 -0.166 F ATOM 36 F LIG 1 2.566 3.992 -1.542 0.00 0.00 -0.166 F ENDBRANCH 29 33 ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 11 19 TORSDOF 5