REMARK Name = BDB030970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.180 0.303 -2.264 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.373 -0.533 -3.206 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -1.716 -0.770 -3.034 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.452 -0.253 -2.031 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -1.825 0.546 -1.163 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.524 0.832 -1.237 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.928 0.389 0.313 0.00 0.00 +0.052 A ATOM 8 C LIG 1 4.944 1.014 -0.952 0.00 0.00 +0.063 A ATOM 9 BR LIG 1 6.521 1.811 -1.655 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 3.760 1.046 -1.707 0.00 0.00 +0.063 A ATOM 11 C LIG 1 2.569 0.481 -1.250 0.00 0.00 +0.010 A ATOM 12 C LIG 1 1.583 0.683 -2.265 0.00 0.00 +0.026 A ATOM 13 C LIG 1 2.185 1.391 -3.286 0.00 0.00 +0.093 A ATOM 14 C LIG 1 2.564 -0.137 0.015 0.00 0.00 +0.012 A ATOM 15 N LIG 1 3.497 1.589 -2.945 0.00 0.00 -0.359 N ATOM 16 H LIG 1 4.181 2.080 -3.507 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 3.740 -0.176 0.780 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 6.363 -0.176 2.290 0.00 0.00 +0.404 C ATOM 19 N LIG 1 6.124 0.363 1.060 0.00 0.00 -0.250 N ATOM 20 H LIG 1 6.935 0.801 0.643 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 5.581 -0.763 3.021 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 8.065 -0.466 3.871 0.00 0.00 +0.282 C ATOM 23 O LIG 1 7.669 0.048 2.599 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 0.377 -1.149 -4.327 0.00 0.00 +0.421 C ATOM 25 F LIG 1 1.541 -1.745 -3.951 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -0.334 -2.131 -4.957 0.00 0.00 -0.166 F ATOM 27 F LIG 1 0.698 -0.261 -5.308 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -2.505 1.131 -0.108 0.00 0.00 -0.309 N ATOM 29 H LIG 1 -1.786 1.433 0.542 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.599 0.354 0.468 0.00 0.00 +0.087 C ATOM 31 C LIG 1 -4.937 0.634 -0.252 0.00 0.00 +0.103 C ATOM 32 N LIG 1 -6.100 -0.084 0.295 0.00 0.00 -0.312 NA ATOM 33 H LIG 1 -6.334 -0.869 -0.313 0.00 0.00 +0.122 HD ATOM 34 C LIG 1 -5.912 -0.566 1.667 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -7.282 -0.855 2.275 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -5.138 0.449 2.514 0.00 0.00 +0.020 C ATOM 37 C LIG 1 -3.737 0.718 1.958 0.00 0.00 +0.025 C ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 6