REMARK Name = BDB025621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.898 -1.064 -0.297 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.482 0.287 -0.274 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.874 0.617 -0.361 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.857 -0.386 -0.465 0.00 0.00 +0.022 A ATOM 5 C LIG 1 1.418 -1.720 -0.481 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.308 -2.721 -0.564 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.069 -2.063 -0.398 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.176 -4.089 -1.151 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.277 -2.556 -1.193 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.979 -1.976 -0.036 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.387 -2.315 0.067 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.210 -1.973 1.229 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.625 -3.033 2.260 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.662 -2.042 1.034 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.281 -1.334 -0.200 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.867 -1.917 -1.431 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.284 -0.041 -0.546 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.878 0.945 0.216 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.186 1.283 0.159 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.971 0.615 -0.701 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.494 -0.360 -1.489 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 4.179 -0.664 -1.393 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.303 0.967 -0.795 0.00 0.00 -0.295 N ATOM 24 C LIG 1 8.245 0.025 -1.405 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.366 -0.315 -0.410 0.00 0.00 +0.179 C ATOM 26 O LIG 1 10.109 0.830 0.042 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.339 2.043 0.049 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.836 1.818 0.272 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.525 1.227 -0.147 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.436 0.768 -0.091 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.441 2.592 -0.078 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.437 3.286 -0.162 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.779 3.229 0.076 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.586 3.135 1.288 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -4.794 3.732 1.320 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -5.301 4.480 0.142 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -6.404 5.010 0.156 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -4.457 4.533 -0.938 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -4.795 5.057 -1.737 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -3.225 3.930 -0.979 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -3.029 2.414 2.475 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -1.788 2.841 2.809 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.952 1.077 2.261 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.801 2.574 3.583 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6