REMARK Name = BDB061224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.058 1.345 1.514 0.00 0.00 -0.254 N ATOM 2 C LIG 1 1.483 0.561 0.422 0.00 0.00 +0.135 A ATOM 3 C LIG 1 1.175 -0.782 0.261 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.381 -1.035 -1.121 0.00 0.00 +0.083 A ATOM 5 N LIG 1 1.890 0.053 -1.728 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.608 -1.510 1.436 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -0.490 -0.616 2.040 0.00 0.00 +0.172 C ATOM 8 N LIG 1 2.212 0.899 -0.714 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.125 0.762 2.417 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -0.312 1.385 3.389 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.319 -2.955 1.091 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.396 -3.868 1.044 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.188 -5.218 0.754 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.100 -5.675 0.519 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.303 -6.969 0.244 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.181 -4.807 0.574 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.974 -3.454 0.863 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 3.247 1.847 -0.917 0.00 0.00 +0.067 A ATOM 19 C LIG 1 3.497 2.332 -2.208 0.00 0.00 +0.028 A ATOM 20 C LIG 1 4.530 3.246 -2.423 0.00 0.00 +0.002 A ATOM 21 C LIG 1 5.332 3.656 -1.358 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.113 3.143 -0.081 0.00 0.00 +0.002 A ATOM 23 C LIG 1 4.079 2.230 0.140 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -1.611 -0.316 1.128 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -1.383 0.238 0.311 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.909 -0.276 1.589 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.244 -0.670 2.699 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.923 0.285 0.655 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -3.780 0.200 -0.737 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -4.758 0.742 -1.589 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -5.891 1.351 -1.025 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.042 1.423 0.360 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.063 0.889 1.198 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -4.608 0.629 -3.087 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -5.324 1.561 -3.774 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -3.315 0.777 -3.493 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -5.012 -0.583 -3.557 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 2.078 3.199 2.852 0.00 0.00 +0.025 C ATOM 39 C LIG 1 1.241 2.794 1.644 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 1.063 -2.263 -1.938 0.00 0.00 +0.136 C BRANCH 40 41 ATOM 41 N LIG 1 1.200 -1.979 -3.373 0.00 0.00 -0.325 NA ATOM 42 H LIG 1 0.596 -1.181 -3.577 0.00 0.00 +0.119 HD ATOM 43 H LIG 1 2.136 -1.581 -3.494 0.00 0.00 +0.119 HD ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 8