REMARK Name = BDB006817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.491 1.160 1.085 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -0.434 -0.050 0.788 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -1.637 0.342 -0.064 0.00 0.00 +0.109 C ATOM 4 N LIG 1 -2.454 1.359 0.604 0.00 0.00 -0.297 N ATOM 5 C LIG 1 -3.833 1.480 0.455 0.00 0.00 +0.249 C ATOM 6 O LIG 1 -4.533 2.232 1.127 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -1.794 2.208 1.590 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -0.340 2.468 1.219 0.00 0.00 +0.037 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.493 0.698 -0.601 0.00 0.00 +0.073 A ATOM 10 C LIG 1 -5.349 -0.344 -0.251 0.00 0.00 +0.147 A ATOM 11 F LIG 1 -5.526 -0.668 1.038 0.00 0.00 -0.204 F ATOM 12 C LIG 1 -6.005 -1.081 -1.236 0.00 0.00 +0.091 A ATOM 13 C LIG 1 -5.794 -0.749 -2.586 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -4.942 0.302 -2.937 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -4.291 1.033 -1.944 0.00 0.00 +0.016 A BRANCH 12 16 ATOM 16 C LIG 1 -6.909 -2.204 -0.825 0.00 0.00 +0.420 C ATOM 17 F LIG 1 -7.945 -1.797 -0.044 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -6.259 -3.175 -0.128 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -7.480 -2.841 -1.888 0.00 0.00 -0.166 F ENDBRANCH 12 16 ENDBRANCH 5 9 BRANCH 1 20 ATOM 20 C LIG 1 1.504 1.427 -0.026 0.00 0.00 +0.311 C ATOM 21 O LIG 1 2.377 2.283 0.005 0.00 0.00 -0.250 OA BRANCH 20 22 ATOM 22 O LIG 1 1.351 0.666 -1.125 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 2.165 0.844 -1.643 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 1 24 ATOM 24 C LIG 1 1.284 0.910 2.400 0.00 0.00 +0.073 C BRANCH 24 30 ATOM 25 C LIG 1 3.534 -1.858 1.397 0.00 0.00 +0.160 A ATOM 26 C LIG 1 3.442 -2.742 2.474 0.00 0.00 +0.163 A ATOM 27 F LIG 1 4.122 -3.900 2.467 0.00 0.00 -0.202 F ATOM 28 C LIG 1 2.634 -2.437 3.560 0.00 0.00 +0.043 A ATOM 29 C LIG 1 1.921 -1.244 3.554 0.00 0.00 +0.026 A ATOM 30 C LIG 1 2.041 -0.400 2.454 0.00 0.00 +0.045 A ATOM 31 N LIG 1 2.846 -0.691 1.402 0.00 0.00 -0.234 NA BRANCH 25 32 ATOM 32 N LIG 1 4.393 -2.189 0.327 0.00 0.00 -0.281 N ATOM 33 H LIG 1 4.412 -3.190 0.169 0.00 0.00 +0.155 HD BRANCH 32 39 ATOM 34 C LIG 1 5.566 1.549 -2.729 0.00 0.00 +0.065 C ATOM 35 C LIG 1 5.286 0.263 -2.057 0.00 0.00 +0.035 A ATOM 36 N LIG 1 5.486 -0.946 -2.660 0.00 0.00 -0.280 N ATOM 37 H LIG 1 5.834 -1.130 -3.595 0.00 0.00 +0.189 HD ATOM 38 N LIG 1 5.177 -1.995 -1.883 0.00 0.00 -0.158 NA ATOM 39 C LIG 1 4.768 -1.449 -0.734 0.00 0.00 +0.146 A ATOM 40 C LIG 1 4.836 -0.038 -0.791 0.00 0.00 +0.068 A ENDBRANCH 32 39 ENDBRANCH 25 32 ENDBRANCH 24 30 ENDBRANCH 1 24 TORSDOF 8