REMARK Name = BDB030989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.216 0.067 0.505 0.00 0.00 +0.053 A ATOM 2 C LIG 1 3.085 -1.344 0.595 0.00 0.00 +0.100 A ATOM 3 C LIG 1 1.887 -1.901 0.070 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.882 -1.150 -0.537 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.152 -2.050 -0.945 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.233 -3.315 -0.557 0.00 0.00 +0.093 A ATOM 7 C LIG 1 1.057 0.239 -0.644 0.00 0.00 +0.012 A ATOM 8 N LIG 1 1.470 -3.220 0.021 0.00 0.00 -0.360 N ATOM 9 H LIG 1 2.007 -4.004 0.374 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 2.216 0.825 -0.128 0.00 0.00 +0.025 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -1.422 -1.748 -1.586 0.00 0.00 +0.090 A ATOM 12 C LIG 1 -1.819 -2.299 -2.782 0.00 0.00 +0.099 A ATOM 13 C LIG 1 -3.058 -1.886 -3.213 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -3.835 -1.006 -2.550 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -3.360 -0.519 -1.401 0.00 0.00 +0.216 A ATOM 16 N LIG 1 -2.169 -0.852 -0.902 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 -1.015 -3.259 -3.576 0.00 0.00 +0.421 C ATOM 18 F LIG 1 0.282 -2.885 -3.749 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.504 -3.434 -4.840 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -0.986 -4.508 -3.034 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 -4.183 0.381 -0.746 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -4.840 0.708 -1.446 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.510 1.418 0.046 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -3.215 0.915 1.480 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -4.412 0.509 2.243 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -4.615 -0.460 1.987 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -5.601 1.303 1.915 0.00 0.00 +0.081 C ATOM 28 C LIG 1 -5.277 2.700 1.398 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -4.417 2.664 0.131 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 4.982 1.781 0.344 0.00 0.00 +0.407 C ATOM 31 N LIG 1 4.327 0.777 1.065 0.00 0.00 -0.240 N ATOM 32 C LIG 1 4.682 0.532 2.458 0.00 0.00 +0.142 C ATOM 33 O LIG 1 4.735 2.100 -0.815 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 34 C LIG 1 6.700 3.381 0.368 0.00 0.00 +0.282 C ATOM 35 O LIG 1 5.977 2.370 1.071 0.00 0.00 -0.453 OA ENDBRANCH 30 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 C LIG 1 4.166 -2.232 1.152 0.00 0.00 +0.421 C ATOM 37 F LIG 1 5.426 -1.882 0.775 0.00 0.00 -0.166 F ATOM 38 F LIG 1 4.171 -2.270 2.514 0.00 0.00 -0.166 F ATOM 39 F LIG 1 4.030 -3.539 0.769 0.00 0.00 -0.166 F ENDBRANCH 2 36 TORSDOF 7