REMARK Name = BDB003321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.483 -1.619 0.779 0.00 0.00 -0.284 N ATOM 2 C LIG 1 -0.207 -1.040 0.563 0.00 0.00 +0.039 A ATOM 3 C LIG 1 0.785 -1.005 1.558 0.00 0.00 -0.025 A ATOM 4 C LIG 1 2.048 -0.456 1.278 0.00 0.00 +0.014 A ATOM 5 C LIG 1 2.342 0.094 0.022 0.00 0.00 -0.006 A ATOM 6 C LIG 1 1.361 0.080 -0.982 0.00 0.00 +0.027 A ATOM 7 C LIG 1 0.515 -1.541 2.939 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -0.978 -1.589 3.217 0.00 0.00 +0.024 C ATOM 9 C LIG 1 0.101 -0.480 -0.691 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -1.669 -2.308 2.069 0.00 0.00 +0.113 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.172 0.787 0.811 0.00 0.00 +0.128 A ATOM 12 N LIG 1 -3.046 0.132 1.165 0.00 0.00 -0.226 NA ATOM 13 C LIG 1 -2.678 -0.933 0.417 0.00 0.00 +0.134 A ATOM 14 C LIG 1 -3.432 -1.387 -0.698 0.00 0.00 +0.022 A ATOM 15 C LIG 1 -4.604 -0.673 -1.032 0.00 0.00 -0.012 A ATOM 16 C LIG 1 -5.385 -1.083 -2.126 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -5.017 -2.189 -2.893 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -3.865 -2.900 -2.575 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -3.082 -2.505 -1.490 0.00 0.00 +0.012 A ATOM 20 C LIG 1 -4.973 0.432 -0.264 0.00 0.00 +0.041 A BRANCH 11 24 ATOM 21 C LIG 1 -5.093 4.348 1.675 0.00 0.00 +0.128 C ATOM 22 N LIG 1 -4.872 3.115 0.962 0.00 0.00 -0.313 N ATOM 23 H LIG 1 -4.584 3.177 -0.006 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 -4.543 1.961 1.659 0.00 0.00 +0.262 C ATOM 25 O LIG 1 -4.542 1.886 2.882 0.00 0.00 -0.269 OA ENDBRANCH 11 24 ENDBRANCH 1 13 BRANCH 5 26 ATOM 26 C LIG 1 3.657 0.663 -0.194 0.00 0.00 +0.020 A ATOM 27 C LIG 1 4.836 -0.042 -0.077 0.00 0.00 +0.117 A ATOM 28 N LIG 1 5.837 0.846 -0.354 0.00 0.00 -0.269 N ATOM 29 N LIG 1 5.388 2.079 -0.652 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 4.061 1.971 -0.538 0.00 0.00 +0.142 A BRANCH 28 31 ATOM 31 C LIG 1 7.259 0.578 -0.352 0.00 0.00 +0.171 C BRANCH 31 32 ATOM 32 C LIG 1 7.847 0.579 -1.756 0.00 0.00 +0.179 C BRANCH 32 33 ATOM 33 O LIG 1 9.201 0.131 -1.731 0.00 0.00 -0.393 OA ATOM 34 H LIG 1 9.196 -0.835 -1.618 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 5 26 BRANCH 6 35 ATOM 35 C LIG 1 1.608 0.650 -2.355 0.00 0.00 +0.372 C ATOM 36 F LIG 1 1.579 2.012 -2.366 0.00 0.00 -0.204 F ATOM 37 F LIG 1 0.676 0.262 -3.276 0.00 0.00 -0.204 F ENDBRANCH 6 35 TORSDOF 7