REMARK Name = BDB030854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.491 0.586 -0.341 0.00 0.00 +0.049 A ATOM 2 C LIG 1 -3.541 -0.805 -0.091 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -2.333 -1.424 0.315 0.00 0.00 +0.059 A ATOM 4 C LIG 1 -1.128 -0.747 0.476 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.147 -1.697 0.901 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -0.768 -2.928 0.955 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -1.104 0.631 0.218 0.00 0.00 +0.012 A ATOM 8 N LIG 1 -2.082 -2.751 0.617 0.00 0.00 -0.359 N ATOM 9 H LIG 1 -2.794 -3.477 0.571 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -2.281 1.276 -0.184 0.00 0.00 +0.025 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 1.263 -1.492 1.181 0.00 0.00 +0.090 A ATOM 12 C LIG 1 1.834 -1.762 2.403 0.00 0.00 +0.099 A ATOM 13 C LIG 1 3.183 -1.504 2.469 0.00 0.00 +0.129 A ATOM 14 N LIG 1 3.908 -1.014 1.445 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 3.265 -0.779 0.298 0.00 0.00 +0.216 A ATOM 16 N LIG 1 1.958 -0.988 0.134 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 1.097 -2.285 3.579 0.00 0.00 +0.421 C ATOM 18 F LIG 1 -0.053 -1.613 3.855 0.00 0.00 -0.166 F ATOM 19 F LIG 1 0.758 -3.599 3.459 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.830 -2.213 4.731 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 3.933 -0.288 -0.811 0.00 0.00 -0.309 N ATOM 22 H LIG 1 3.205 0.050 -1.433 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 5.029 0.641 -0.545 0.00 0.00 +0.087 C ATOM 24 C LIG 1 5.189 1.618 -1.734 0.00 0.00 +0.103 C ATOM 25 N LIG 1 6.263 2.608 -1.581 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 5.889 3.478 -1.204 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 7.362 2.149 -0.730 0.00 0.00 +0.081 C ATOM 28 C LIG 1 7.575 0.641 -0.809 0.00 0.00 +0.017 C ATOM 29 C LIG 1 6.344 -0.129 -0.324 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 -4.838 2.588 -1.032 0.00 0.00 +0.404 C ATOM 31 N LIG 1 -4.659 1.263 -0.747 0.00 0.00 -0.250 N ATOM 32 H LIG 1 -5.518 0.756 -0.861 0.00 0.00 +0.158 HD ATOM 33 O LIG 1 -4.023 3.495 -0.999 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 34 C LIG 1 -6.492 4.100 -1.712 0.00 0.00 +0.282 C ATOM 35 O LIG 1 -6.144 2.754 -1.381 0.00 0.00 -0.453 OA ENDBRANCH 30 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 P LIG 1 -4.942 -1.874 -0.228 0.00 0.00 +0.114 P ATOM 37 O LIG 1 -4.671 -3.325 0.111 0.00 0.00 -0.317 OA ATOM 38 C LIG 1 -5.625 -1.800 -1.888 0.00 0.00 +0.086 C ATOM 39 C LIG 1 -6.279 -1.291 0.821 0.00 0.00 +0.086 C ENDBRANCH 2 36 TORSDOF 7