REMARK Name = BDB041641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.680 -1.829 -0.707 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.524 -0.761 -0.347 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -2.131 0.565 -0.293 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -3.321 1.295 -0.140 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -4.392 0.504 -0.131 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.694 0.951 -0.390 0.00 0.00 +0.085 C ATOM 7 C LIG 1 0.022 -0.028 -1.333 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.876 -0.750 0.016 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -0.365 -1.516 -1.115 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.441 -2.396 -1.452 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.583 2.403 -0.852 0.00 0.00 -0.016 A ATOM 12 C LIG 1 0.178 3.371 -0.145 0.00 0.00 +0.037 A ATOM 13 C LIG 1 0.175 4.698 -0.601 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -0.514 5.072 -1.756 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -1.209 4.122 -2.487 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -1.237 2.803 -2.046 0.00 0.00 +0.006 A BRANCH 12 17 ATOM 17 N LIG 1 0.961 2.983 0.972 0.00 0.00 -0.285 N ATOM 18 H LIG 1 1.082 1.985 1.132 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 1.705 3.785 1.820 0.00 0.00 +0.214 C ATOM 20 O LIG 1 1.785 5.008 1.809 0.00 0.00 -0.276 OA ATOM 21 C LIG 1 2.478 2.972 2.830 0.00 0.00 +0.109 C ENDBRANCH 12 17 ENDBRANCH 6 11 BRANCH 8 22 ATOM 22 C LIG 1 -4.691 -1.738 0.626 0.00 0.00 +0.067 A ATOM 23 C LIG 1 -6.078 -1.708 0.424 0.00 0.00 +0.028 A ATOM 24 C LIG 1 -6.894 -2.658 1.040 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -6.334 -3.620 1.880 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.961 -3.623 2.120 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -4.140 -2.675 1.504 0.00 0.00 +0.028 A ENDBRANCH 8 22 BRANCH 7 28 ATOM 28 N LIG 1 1.492 0.088 -1.400 0.00 0.00 -0.299 N ATOM 29 H LIG 1 1.900 -0.386 -2.199 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 2.290 0.146 -0.281 0.00 0.00 +0.245 C ATOM 31 O LIG 1 1.860 0.308 0.857 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 3.753 -0.005 -0.503 0.00 0.00 +0.037 A ATOM 33 C LIG 1 4.535 -0.538 0.530 0.00 0.00 +0.025 A ATOM 34 C LIG 1 5.923 -0.685 0.376 0.00 0.00 +0.056 A ATOM 35 C LIG 1 6.514 -0.293 -0.836 0.00 0.00 +0.012 A ATOM 36 C LIG 1 5.740 0.254 -1.861 0.00 0.00 +0.001 A ATOM 37 C LIG 1 4.362 0.403 -1.696 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 6.753 -1.287 1.482 0.00 0.00 +0.417 C ATOM 39 F LIG 1 6.318 -0.937 2.724 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.064 -0.919 1.431 0.00 0.00 -0.166 F ATOM 41 F LIG 1 6.745 -2.648 1.451 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 7 28 BRANCH 1 43 ATOM 42 C LIG 1 -1.483 -4.246 -0.053 0.00 0.00 +0.025 C ATOM 43 C LIG 1 -2.119 -3.204 -0.968 0.00 0.00 +0.112 C ENDBRANCH 1 43 TORSDOF 7