REMARK Name = BDB041686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.526 0.124 -1.410 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.425 -0.251 -0.208 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -2.746 0.552 -0.300 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.838 -0.018 -0.212 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.617 1.950 -0.435 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.372 2.419 -0.886 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -0.888 3.719 -0.958 0.00 0.00 -0.218 N ATOM 8 N LIG 1 0.121 3.790 -1.867 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 0.485 2.521 -2.085 0.00 0.00 +0.066 A ATOM 10 C LIG 1 1.652 2.248 -2.963 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -0.391 1.614 -1.439 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 2.963 -0.987 -0.204 0.00 0.00 +0.034 A ATOM 13 C LIG 1 1.688 -0.401 -0.229 0.00 0.00 +0.027 A ATOM 14 C LIG 1 0.865 -0.480 -1.367 0.00 0.00 -0.036 A ATOM 15 C LIG 1 1.352 -1.167 -2.490 0.00 0.00 +0.004 A ATOM 16 C LIG 1 2.623 -1.740 -2.478 0.00 0.00 +0.002 A ATOM 17 C LIG 1 3.425 -1.650 -1.339 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 4.972 -1.325 1.247 0.00 0.00 +0.246 C ATOM 19 N LIG 1 3.691 -0.884 0.999 0.00 0.00 -0.282 N ATOM 20 H LIG 1 3.211 -0.427 1.764 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 5.767 -1.790 0.439 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 4.592 -1.377 3.690 0.00 0.00 +0.020 C ATOM 23 C LIG 1 5.414 -1.102 2.661 0.00 0.00 +0.033 C BRANCH 23 24 ATOM 24 C LIG 1 6.830 -0.618 2.775 0.00 0.00 +0.195 C BRANCH 24 25 ATOM 25 O LIG 1 7.147 -0.258 4.117 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 8.088 -0.014 4.119 0.00 0.00 +0.210 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 27 ATOM 27 C LIG 1 -1.187 4.857 -0.158 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -0.813 6.132 -0.608 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -1.073 7.258 0.176 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.687 7.117 1.419 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.033 5.849 1.887 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -1.777 4.719 1.106 0.00 0.00 +0.028 A ENDBRANCH 7 27 BRANCH 2 33 ATOM 33 N LIG 1 -1.742 -1.682 -0.156 0.00 0.00 -0.299 N ATOM 34 H LIG 1 -2.641 -1.943 -0.548 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -1.221 -2.482 0.840 0.00 0.00 +0.245 C ATOM 36 O LIG 1 -0.408 -2.087 1.667 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -1.731 -3.880 0.897 0.00 0.00 +0.037 A ATOM 38 C LIG 1 -2.214 -4.540 -0.242 0.00 0.00 +0.025 A ATOM 39 C LIG 1 -2.687 -5.862 -0.154 0.00 0.00 +0.056 A ATOM 40 C LIG 1 -2.647 -6.518 1.087 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -2.152 -5.868 2.218 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -1.692 -4.555 2.123 0.00 0.00 +0.013 A BRANCH 39 43 ATOM 43 C LIG 1 -3.186 -6.581 -1.383 0.00 0.00 +0.417 C ATOM 44 F LIG 1 -3.695 -5.735 -2.322 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -4.176 -7.476 -1.114 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -2.201 -7.283 -2.007 0.00 0.00 -0.166 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 2 33 BRANCH 5 47 ATOM 47 C LIG 1 -3.859 2.723 -0.550 0.00 0.00 +0.112 C ATOM 48 C LIG 1 -4.441 2.668 -1.958 0.00 0.00 +0.025 C ENDBRANCH 5 47 TORSDOF 10