REMARK Name = BDB010455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.121 -2.469 -0.520 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.344 -1.328 -0.656 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.872 -1.564 -0.048 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.779 -2.875 0.383 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.769 -3.540 1.000 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 2.873 -2.795 1.139 0.00 0.00 +0.203 A ATOM 7 N LIG 1 3.053 -1.518 0.755 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 2.045 -0.846 0.161 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -0.436 -3.416 0.096 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.926 -1.036 -0.843 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.809 -1.957 -1.235 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.522 -1.779 -0.705 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -2.477 -2.650 -1.044 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -2.746 -3.736 -1.885 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -4.026 -3.931 -2.404 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.053 -3.044 -2.082 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 3.987 -3.451 1.792 0.00 0.00 +0.217 A ATOM 18 N LIG 1 3.926 -4.748 2.212 0.00 0.00 -0.236 N ATOM 19 H LIG 1 3.155 -5.402 2.139 0.00 0.00 +0.192 HD ATOM 20 N LIG 1 5.080 -5.112 2.785 0.00 0.00 -0.046 NA ATOM 21 N LIG 1 5.849 -4.035 2.714 0.00 0.00 -0.023 NA ATOM 22 N LIG 1 5.188 -2.996 2.102 0.00 0.00 -0.105 NA ENDBRANCH 6 17 BRANCH 8 23 ATOM 23 N LIG 1 2.204 0.479 -0.216 0.00 0.00 -0.324 N ATOM 24 H LIG 1 1.359 1.029 -0.141 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 3.377 1.207 0.269 0.00 0.00 +0.072 C ATOM 26 C LIG 1 3.198 1.589 1.739 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 3.548 2.381 -0.672 0.00 0.00 +0.009 C ATOM 28 C LIG 1 2.604 3.563 -0.674 0.00 0.00 +0.005 C ATOM 29 C LIG 1 4.037 3.748 -0.252 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 30 ATOM 30 C LIG 1 -0.679 -0.160 -1.462 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -1.066 1.073 -0.669 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -1.132 2.297 -1.355 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -1.472 3.478 -0.691 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -1.767 3.464 0.678 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -1.704 2.246 1.367 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -1.365 1.064 0.702 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -2.109 4.741 1.408 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -2.652 5.692 0.598 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -1.016 5.315 1.981 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -3.007 4.554 2.415 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8