REMARK Name = BDB058728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.815 1.663 0.695 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.499 0.179 0.744 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.062 -0.900 -0.031 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.433 -2.078 0.376 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -1.732 -3.336 -0.164 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.701 -3.394 -1.167 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.344 -2.246 -1.611 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -3.098 -4.915 -1.868 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -0.526 -1.742 1.348 0.00 0.00 -0.349 N ATOM 10 H LIG 1 0.051 -2.408 1.847 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -3.032 -0.999 -1.054 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -0.523 -0.387 1.565 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 0.344 0.260 2.514 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -0.006 1.045 3.378 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 1.629 -0.128 2.340 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 1.774 -0.515 1.453 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -4.245 1.758 1.102 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -3.945 1.627 2.063 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -3.242 1.979 0.170 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -3.459 2.353 -0.984 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -6.432 1.645 2.167 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -5.670 2.053 0.891 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -6.240 1.242 -0.284 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -5.885 3.556 0.652 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -0.797 2.407 -0.064 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -0.619 3.736 0.274 0.00 0.00 +0.329 C ATOM 27 O LIG 1 -1.169 4.315 1.201 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 -0.334 1.937 -1.367 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 0.932 1.111 -1.267 0.00 0.00 -0.030 A ATOM 30 C LIG 1 0.975 -0.185 -1.794 0.00 0.00 +0.009 A ATOM 31 C LIG 1 2.131 -0.961 -1.677 0.00 0.00 +0.046 A ATOM 32 C LIG 1 3.274 -0.449 -1.060 0.00 0.00 +0.121 A ATOM 33 C LIG 1 3.249 0.848 -0.553 0.00 0.00 +0.046 A ATOM 34 C LIG 1 2.087 1.622 -0.657 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 4.325 -1.319 -0.995 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 5.580 -0.791 -0.561 0.00 0.00 +0.264 C BRANCH 36 37 ATOM 37 C LIG 1 6.645 -1.854 -0.713 0.00 0.00 -0.010 A ATOM 38 C LIG 1 7.593 -2.058 0.303 0.00 0.00 +0.010 A ATOM 39 C LIG 1 8.597 -3.017 0.151 0.00 0.00 +0.039 A ATOM 40 C LIG 1 8.661 -3.764 -1.017 0.00 0.00 +0.123 A ATOM 41 F LIG 1 9.625 -4.682 -1.160 0.00 0.00 -0.205 F ATOM 42 C LIG 1 7.740 -3.572 -2.039 0.00 0.00 +0.039 A ATOM 43 C LIG 1 6.736 -2.615 -1.890 0.00 0.00 +0.010 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11