REMARK Name = BDB009948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.175 -1.493 -0.378 0.00 0.00 +0.146 A ATOM 2 N LIG 1 1.031 -0.797 -0.012 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.036 -1.332 -0.707 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.519 -2.378 -1.421 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.176 -3.210 -2.207 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.485 -2.929 -2.219 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.112 -1.925 -1.560 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.402 -1.079 -0.791 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.863 -2.464 -1.215 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 6.117 -1.013 1.046 0.00 0.00 +0.233 A ATOM 11 C LIG 1 5.443 0.127 0.611 0.00 0.00 +0.103 A ATOM 12 CL LIG 1 6.159 1.695 0.638 0.00 0.00 -0.078 Cl ATOM 13 C LIG 1 4.138 -0.008 0.135 0.00 0.00 +0.038 A ATOM 14 C LIG 1 3.533 -1.266 0.114 0.00 0.00 +0.037 A ATOM 15 C LIG 1 4.300 -2.347 0.545 0.00 0.00 +0.126 A ATOM 16 N LIG 1 5.564 -2.249 1.025 0.00 0.00 -0.219 NA BRANCH 10 18 ATOM 17 C LIG 1 8.003 -2.088 1.933 0.00 0.00 +0.279 C ATOM 18 O LIG 1 7.405 -0.865 1.521 0.00 0.00 -0.479 OA ENDBRANCH 10 18 ENDBRANCH 1 14 BRANCH 6 19 ATOM 19 C LIG 1 -2.342 -3.831 -3.070 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -1.971 -4.787 -3.730 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.653 -3.492 -3.061 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -4.068 -4.161 -3.644 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.019 -0.025 -0.129 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -1.444 0.809 -0.120 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.434 0.245 -0.416 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -3.632 1.766 -0.458 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.313 -0.339 0.692 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -4.473 -1.885 0.764 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -5.923 -1.639 1.226 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -5.853 -0.297 0.470 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 0.931 0.191 1.055 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 0.853 1.630 0.589 0.00 0.00 -0.028 A ATOM 33 C LIG 1 0.991 2.036 -0.748 0.00 0.00 +0.006 A ATOM 34 C LIG 1 0.892 3.385 -1.100 0.00 0.00 +0.013 A ATOM 35 C LIG 1 0.663 4.365 -0.126 0.00 0.00 +0.055 A ATOM 36 C LIG 1 0.525 3.966 1.210 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.622 2.617 1.561 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 0.532 5.821 -0.504 0.00 0.00 +0.417 C ATOM 39 F LIG 1 1.078 6.660 0.419 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -0.769 6.201 -0.634 0.00 0.00 -0.166 F ATOM 41 F LIG 1 1.133 6.126 -1.688 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10