REMARK Name = BDB030906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.724 0.707 0.628 0.00 0.00 +0.046 A ATOM 2 C LIG 1 -2.788 -0.314 -0.347 0.00 0.00 +0.030 A ATOM 3 C LIG 1 -1.683 -0.511 -1.198 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -0.526 0.263 -1.109 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.378 -0.198 -2.118 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -0.232 -1.258 -2.758 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -0.472 1.272 -0.128 0.00 0.00 +0.012 A ATOM 8 N LIG 1 -1.476 -1.425 -2.210 0.00 0.00 -0.359 N ATOM 9 H LIG 1 -2.147 -2.132 -2.484 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -1.566 1.482 0.726 0.00 0.00 +0.025 A ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -3.934 -1.173 -0.529 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -4.191 -2.298 0.224 0.00 0.00 +0.116 A ATOM 13 N LIG 1 -5.349 -2.822 -0.273 0.00 0.00 -0.274 N ATOM 14 C LIG 1 -6.034 -4.006 0.185 0.00 0.00 +0.172 C ATOM 15 N LIG 1 -5.857 -2.117 -1.302 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 -4.995 -1.109 -1.454 0.00 0.00 +0.143 A ENDBRANCH 2 11 BRANCH 5 17 ATOM 17 C LIG 1 1.725 0.263 -2.411 0.00 0.00 +0.090 A ATOM 18 C LIG 1 2.121 0.708 -3.651 0.00 0.00 +0.099 A ATOM 19 C LIG 1 3.439 1.095 -3.721 0.00 0.00 +0.129 A ATOM 20 N LIG 1 4.292 1.068 -2.677 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 3.812 0.628 -1.511 0.00 0.00 +0.216 A ATOM 22 N LIG 1 2.549 0.235 -1.340 0.00 0.00 -0.214 NA BRANCH 18 23 ATOM 23 C LIG 1 1.238 0.785 -4.841 0.00 0.00 +0.421 C ATOM 24 F LIG 1 1.790 1.513 -5.857 0.00 0.00 -0.166 F ATOM 25 F LIG 1 0.035 1.373 -4.601 0.00 0.00 -0.166 F ATOM 26 F LIG 1 0.970 -0.434 -5.386 0.00 0.00 -0.166 F ENDBRANCH 18 23 BRANCH 21 27 ATOM 27 N LIG 1 4.715 0.612 -0.460 0.00 0.00 -0.309 N ATOM 28 H LIG 1 5.464 1.234 -0.747 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 4.152 0.879 0.870 0.00 0.00 +0.087 C ATOM 30 C LIG 1 5.230 1.567 1.747 0.00 0.00 +0.103 C ATOM 31 N LIG 1 6.400 0.703 1.988 0.00 0.00 -0.314 NA ATOM 32 H LIG 1 6.757 0.410 1.075 0.00 0.00 +0.122 HD ATOM 33 C LIG 1 5.981 -0.510 2.702 0.00 0.00 +0.081 C ATOM 34 C LIG 1 4.934 -1.301 1.919 0.00 0.00 +0.017 C ATOM 35 C LIG 1 3.728 -0.435 1.548 0.00 0.00 +0.025 C ENDBRANCH 27 29 ENDBRANCH 21 27 ENDBRANCH 5 17 BRANCH 1 37 ATOM 36 C LIG 1 -4.009 1.816 2.474 0.00 0.00 +0.404 C ATOM 37 N LIG 1 -3.841 0.909 1.470 0.00 0.00 -0.251 N ATOM 38 H LIG 1 -4.647 0.314 1.331 0.00 0.00 +0.158 HD ATOM 39 O LIG 1 -3.221 2.660 2.872 0.00 0.00 -0.226 OA BRANCH 36 41 ATOM 40 C LIG 1 -5.572 2.524 4.068 0.00 0.00 +0.282 C ATOM 41 O LIG 1 -5.251 1.632 3.000 0.00 0.00 -0.453 OA ENDBRANCH 36 41 ENDBRANCH 1 37 TORSDOF 7