REMARK Name = BDB040925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.490 -1.601 -0.270 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.200 -0.506 0.247 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.655 0.747 0.449 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.756 1.600 0.669 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.908 0.923 0.629 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.760 3.072 0.862 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.195 1.012 0.352 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.568 -0.326 0.468 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.543 -0.390 0.598 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.092 -1.455 -0.367 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.615 -2.228 -1.026 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.049 1.785 -0.933 0.00 0.00 -0.019 A ATOM 13 C LIG 1 0.860 2.922 -0.889 0.00 0.00 +0.118 A ATOM 14 N LIG 1 1.180 3.683 -1.960 0.00 0.00 -0.227 NA ATOM 15 C LIG 1 0.673 3.295 -3.145 0.00 0.00 +0.213 A ATOM 16 F LIG 1 0.976 4.032 -4.222 0.00 0.00 -0.184 F ATOM 17 C LIG 1 -0.130 2.182 -3.312 0.00 0.00 +0.059 A ATOM 18 C LIG 1 -0.441 1.415 -2.192 0.00 0.00 +0.010 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.462 -1.373 1.060 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -5.837 -1.096 1.029 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -6.753 -2.035 1.506 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.303 -3.243 2.036 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.936 -3.510 2.101 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.014 -2.575 1.624 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 1.987 -0.242 0.111 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.326 -0.967 -0.516 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.873 0.497 0.856 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.523 1.183 1.809 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.306 0.417 0.465 0.00 0.00 +0.037 A ATOM 30 C LIG 1 5.278 0.665 1.444 0.00 0.00 +0.025 A ATOM 31 C LIG 1 6.645 0.606 1.129 0.00 0.00 +0.056 A ATOM 32 C LIG 1 7.024 0.318 -0.192 0.00 0.00 +0.012 A ATOM 33 C LIG 1 6.058 0.086 -1.173 0.00 0.00 +0.001 A ATOM 34 C LIG 1 4.701 0.137 -0.849 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 7.684 0.890 2.186 0.00 0.00 +0.417 C ATOM 36 F LIG 1 7.325 0.437 3.419 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.890 0.314 1.918 0.00 0.00 -0.166 F ATOM 38 F LIG 1 7.929 2.220 2.329 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 40 ATOM 39 C LIG 1 -2.264 -2.250 -2.539 0.00 0.00 +0.025 C ATOM 40 C LIG 1 -2.103 -2.659 -1.080 0.00 0.00 +0.112 C ENDBRANCH 1 40 TORSDOF 6