REMARK Name = BDB030900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.075 0.571 0.684 0.00 0.00 +0.052 A ATOM 2 C LIG 1 2.780 1.441 1.756 0.00 0.00 +0.063 A ATOM 3 BR LIG 1 4.145 2.163 2.865 0.00 0.00 -0.046 Br ATOM 4 C LIG 1 1.439 1.779 2.004 0.00 0.00 +0.063 A ATOM 5 C LIG 1 0.390 1.285 1.230 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.822 1.836 1.749 0.00 0.00 +0.026 A ATOM 7 C LIG 1 -0.484 2.615 2.837 0.00 0.00 +0.093 A ATOM 8 C LIG 1 0.697 0.414 0.166 0.00 0.00 +0.012 A ATOM 9 N LIG 1 0.879 2.584 2.972 0.00 0.00 -0.359 N ATOM 10 H LIG 1 1.408 3.066 3.686 0.00 0.00 +0.165 HD ATOM 11 C LIG 1 2.032 0.069 -0.094 0.00 0.00 +0.025 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.189 1.614 1.308 0.00 0.00 +0.090 A ATOM 13 C LIG 1 -3.011 2.626 0.870 0.00 0.00 +0.099 A ATOM 14 C LIG 1 -4.268 2.213 0.497 0.00 0.00 +0.129 A ATOM 15 N LIG 1 -4.682 0.932 0.533 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 -3.812 0.018 0.970 0.00 0.00 +0.216 A ATOM 17 N LIG 1 -2.568 0.316 1.348 0.00 0.00 -0.214 NA BRANCH 13 18 ATOM 18 C LIG 1 -2.618 4.054 0.789 0.00 0.00 +0.421 C ATOM 19 F LIG 1 -1.424 4.264 0.172 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -3.516 4.807 0.087 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -2.531 4.654 2.009 0.00 0.00 -0.166 F ENDBRANCH 13 18 BRANCH 16 22 ATOM 22 N LIG 1 -4.153 -1.315 1.056 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -3.284 -1.825 1.182 0.00 0.00 +0.149 HD BRANCH 22 24 ATOM 24 C LIG 1 -5.071 -1.907 0.083 0.00 0.00 +0.087 C ATOM 25 C LIG 1 -4.636 -1.691 -1.387 0.00 0.00 +0.103 C ATOM 26 N LIG 1 -5.593 -2.283 -2.324 0.00 0.00 -0.314 NA ATOM 27 H LIG 1 -5.283 -2.128 -3.283 0.00 0.00 +0.122 HD ATOM 28 C LIG 1 -6.956 -1.771 -2.153 0.00 0.00 +0.081 C ATOM 29 C LIG 1 -7.183 -0.906 -0.910 0.00 0.00 +0.017 C ATOM 30 C LIG 1 -6.536 -1.510 0.334 0.00 0.00 +0.025 C ENDBRANCH 22 24 ENDBRANCH 16 22 ENDBRANCH 6 12 BRANCH 1 32 ATOM 31 C LIG 1 4.961 -0.561 -0.518 0.00 0.00 +0.405 C ATOM 32 N LIG 1 4.426 0.242 0.446 0.00 0.00 -0.250 N ATOM 33 H LIG 1 5.113 0.651 1.066 0.00 0.00 +0.158 HD ATOM 34 O LIG 1 4.378 -1.175 -1.397 0.00 0.00 -0.226 OA BRANCH 31 35 ATOM 35 O LIG 1 6.311 -0.576 -0.348 0.00 0.00 -0.448 OA BRANCH 35 36 ATOM 36 C LIG 1 7.016 -1.386 -1.298 0.00 0.00 +0.262 C BRANCH 36 37 ATOM 37 C LIG 1 8.507 -1.315 -0.991 0.00 0.00 +0.200 C BRANCH 37 39 ATOM 38 C LIG 1 10.625 -2.081 -1.680 0.00 0.00 +0.194 C ATOM 39 O LIG 1 9.226 -2.115 -1.927 0.00 0.00 -0.380 OA ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 1 32 TORSDOF 9