REMARK Name = BDB031445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.739 -0.548 -0.830 0.00 0.00 -0.276 N ATOM 2 C LIG 1 0.041 0.722 -0.458 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -1.347 0.166 -0.123 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.389 -1.209 -0.302 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -2.528 -1.975 -0.097 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -3.709 -1.339 0.327 0.00 0.00 -0.013 A ATOM 7 C LIG 1 -3.678 0.062 0.499 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -2.508 0.799 0.275 0.00 0.00 +0.130 A ATOM 9 F LIG 1 -2.537 2.120 0.480 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -0.086 -1.657 -0.775 0.00 0.00 +0.248 C ATOM 11 O LIG 1 0.169 -2.807 -1.076 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 0.762 1.389 0.739 0.00 0.00 -0.017 A ATOM 13 C LIG 1 2.054 1.937 0.603 0.00 0.00 +0.007 A ATOM 14 C LIG 1 2.744 2.506 1.680 0.00 0.00 +0.020 A ATOM 15 C LIG 1 2.160 2.532 2.937 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 3.000 3.230 4.264 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 0.898 1.984 3.122 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.216 1.413 2.040 0.00 0.00 +0.007 A ENDBRANCH 2 12 BRANCH 2 19 ATOM 19 C LIG 1 -0.155 1.610 -1.738 0.00 0.00 +0.099 C ATOM 20 C LIG 1 -0.793 2.991 -1.645 0.00 0.00 +0.023 C ATOM 21 C LIG 1 -1.849 3.438 -2.597 0.00 0.00 +0.010 C ATOM 22 C LIG 1 0.629 2.867 -2.100 0.00 0.00 +0.044 C BRANCH 19 23 ATOM 23 O LIG 1 -0.515 0.848 -2.927 0.00 0.00 -0.385 OA ATOM 24 H LIG 1 -1.444 0.560 -2.897 0.00 0.00 +0.210 HD ENDBRANCH 19 23 ENDBRANCH 2 19 BRANCH 6 25 ATOM 25 C LIG 1 -4.977 -2.164 0.542 0.00 0.00 +0.085 C ATOM 26 C LIG 1 -6.012 -1.518 1.471 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -5.627 -2.489 -0.807 0.00 0.00 +0.046 C BRANCH 25 28 ATOM 28 O LIG 1 -4.619 -3.409 1.154 0.00 0.00 -0.385 OA ATOM 29 H LIG 1 -4.045 -3.208 1.913 0.00 0.00 +0.211 HD ENDBRANCH 25 28 ENDBRANCH 6 25 BRANCH 1 30 ATOM 30 C LIG 1 2.010 -0.620 -1.536 0.00 0.00 +0.146 C BRANCH 30 34 ATOM 31 C LIG 1 5.384 -1.395 0.940 0.00 0.00 +0.214 A ATOM 32 N LIG 1 4.216 -1.991 1.253 0.00 0.00 -0.221 NA ATOM 33 C LIG 1 3.162 -1.728 0.444 0.00 0.00 +0.119 A ATOM 34 C LIG 1 3.206 -0.876 -0.656 0.00 0.00 -0.012 A ATOM 35 C LIG 1 4.446 -0.301 -0.960 0.00 0.00 +0.012 A ATOM 36 C LIG 1 5.548 -0.556 -0.148 0.00 0.00 +0.067 A BRANCH 31 38 ATOM 37 C LIG 1 6.253 -2.480 2.819 0.00 0.00 +0.279 C ATOM 38 O LIG 1 6.504 -1.611 1.718 0.00 0.00 -0.480 OA ENDBRANCH 31 38 ENDBRANCH 30 34 ENDBRANCH 1 30 TORSDOF 8