REMARK Name = BDB045842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.888 0.746 -0.495 0.00 0.00 -0.267 N ATOM 2 C LIG 1 -3.608 -0.428 -0.220 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -4.615 -0.498 0.483 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -3.525 2.016 -0.251 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -2.830 3.094 0.365 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -3.469 4.367 0.365 0.00 0.00 +0.028 A ATOM 7 C LIG 1 -4.784 4.512 -0.114 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -5.477 3.424 -0.624 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -4.846 2.188 -0.704 0.00 0.00 +0.024 A BRANCH 6 10 ATOM 10 C LIG 1 -2.781 5.565 0.842 0.00 0.00 +0.202 A ATOM 11 N LIG 1 -3.389 6.544 1.537 0.00 0.00 -0.056 NA ATOM 12 O LIG 1 -2.376 7.479 1.744 0.00 0.00 -0.341 OA ATOM 13 C LIG 1 -1.270 6.981 1.141 0.00 0.00 +0.343 A ATOM 14 N LIG 1 -1.454 5.822 0.564 0.00 0.00 -0.194 NA ENDBRANCH 6 10 BRANCH 5 15 ATOM 15 C LIG 1 -1.496 2.885 1.079 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -1.379 3.230 2.554 0.00 0.00 +0.009 C ATOM 17 C LIG 1 -1.352 1.800 2.131 0.00 0.00 +0.009 C ENDBRANCH 5 15 ENDBRANCH 1 4 BRANCH 2 18 ATOM 18 C LIG 1 -3.131 -1.714 -0.770 0.00 0.00 +0.038 A ATOM 19 C LIG 1 -2.583 -2.661 0.101 0.00 0.00 +0.026 A ATOM 20 C LIG 1 -2.133 -3.903 -0.384 0.00 0.00 +0.067 A ATOM 21 C LIG 1 -2.252 -4.187 -1.768 0.00 0.00 +0.066 A ATOM 22 C LIG 1 -2.854 -3.236 -2.617 0.00 0.00 +0.013 A ATOM 23 C LIG 1 -3.298 -2.010 -2.122 0.00 0.00 +0.013 A BRANCH 20 24 ATOM 24 C LIG 1 -1.504 -4.889 0.582 0.00 0.00 +0.418 C ATOM 25 F LIG 1 -0.149 -4.903 0.481 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -1.919 -6.166 0.380 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -1.778 -4.613 1.886 0.00 0.00 -0.166 F ENDBRANCH 20 24 BRANCH 21 28 ATOM 28 C LIG 1 -1.779 -5.505 -2.354 0.00 0.00 +0.418 C ATOM 29 F LIG 1 -0.560 -5.879 -1.883 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -1.649 -5.465 -3.709 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.632 -6.527 -2.089 0.00 0.00 -0.166 F ENDBRANCH 21 28 ENDBRANCH 2 18 BRANCH 1 32 ATOM 32 C LIG 1 -1.690 0.789 -1.363 0.00 0.00 +0.114 C BRANCH 32 33 ATOM 33 C LIG 1 -0.436 0.158 -0.753 0.00 0.00 +0.024 C BRANCH 33 34 ATOM 34 C LIG 1 0.532 -0.310 -1.842 0.00 0.00 +0.037 C BRANCH 34 37 ATOM 35 C LIG 1 3.906 -0.946 -0.158 0.00 0.00 +0.122 A ATOM 36 C LIG 1 2.809 -0.303 -0.746 0.00 0.00 +0.049 A ATOM 37 C LIG 1 1.718 -1.026 -1.249 0.00 0.00 -0.044 A ATOM 38 C LIG 1 1.733 -2.420 -1.155 0.00 0.00 +0.004 A ATOM 39 C LIG 1 2.821 -3.068 -0.575 0.00 0.00 +0.004 A ATOM 40 C LIG 1 3.904 -2.334 -0.080 0.00 0.00 +0.046 A BRANCH 35 41 ATOM 41 O LIG 1 4.873 -0.089 0.268 0.00 0.00 -0.475 OA BRANCH 41 43 ATOM 42 C LIG 1 7.045 -1.241 0.195 0.00 0.00 +0.067 C ATOM 43 C LIG 1 6.025 -0.466 1.037 0.00 0.00 +0.200 C ATOM 44 C LIG 1 5.696 -1.154 2.367 0.00 0.00 +0.067 C BRANCH 43 45 ATOM 45 C LIG 1 6.665 0.887 1.405 0.00 0.00 +0.348 C ATOM 46 O LIG 1 7.833 1.216 1.249 0.00 0.00 -0.247 OA BRANCH 45 47 ATOM 47 O LIG 1 5.811 1.759 1.987 0.00 0.00 -0.478 OA ATOM 48 H LIG 1 6.356 2.559 2.135 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 43 45 ENDBRANCH 41 43 ENDBRANCH 35 41 ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 14