REMARK Name = BDB058725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.585 0.135 0.038 0.00 0.00 +0.174 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.324 -1.081 0.555 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -3.496 -1.690 -0.034 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -3.863 -2.767 0.769 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -4.964 -3.590 0.493 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -5.715 -3.299 -0.646 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.384 -2.233 -1.476 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -7.078 -4.280 -1.030 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.971 -2.815 1.806 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -3.000 -3.483 2.565 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -4.279 -1.425 -1.180 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -2.042 -1.802 1.721 0.00 0.00 +0.130 A BRANCH 12 13 ATOM 13 C LIG 1 -1.055 -1.660 2.759 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -0.917 -2.394 3.726 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -0.246 -0.605 2.574 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 0.322 -0.595 3.370 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -2.970 2.036 -0.720 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -2.936 1.456 -1.554 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -2.413 1.413 0.387 0.00 0.00 +0.235 C ATOM 20 O LIG 1 -2.566 1.810 1.540 0.00 0.00 -0.274 OA BRANCH 17 22 ATOM 21 C LIG 1 -4.260 3.541 -2.123 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -3.950 3.126 -0.674 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -3.393 4.353 0.065 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -5.250 2.652 -0.007 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -1.366 0.062 -1.440 0.00 0.00 -0.298 NA ATOM 26 H LIG 1 -0.881 0.924 -1.694 0.00 0.00 +0.123 HD BRANCH 25 27 ATOM 27 C LIG 1 -0.505 -1.055 -1.848 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 C LIG 1 0.940 -0.893 -1.440 0.00 0.00 -0.033 A ATOM 29 C LIG 1 1.765 0.034 -2.089 0.00 0.00 +0.008 A ATOM 30 C LIG 1 3.097 0.187 -1.697 0.00 0.00 +0.046 A ATOM 31 C LIG 1 3.625 -0.574 -0.652 0.00 0.00 +0.121 A ATOM 32 C LIG 1 2.811 -1.502 -0.005 0.00 0.00 +0.046 A ATOM 33 C LIG 1 1.477 -1.659 -0.398 0.00 0.00 +0.008 A BRANCH 31 34 ATOM 34 O LIG 1 4.940 -0.322 -0.373 0.00 0.00 -0.487 OA BRANCH 34 35 ATOM 35 C LIG 1 5.484 -0.932 0.794 0.00 0.00 +0.265 C BRANCH 35 36 ATOM 36 C LIG 1 6.885 -0.403 0.993 0.00 0.00 +0.004 A ATOM 37 C LIG 1 7.149 0.870 1.524 0.00 0.00 +0.024 A ATOM 38 BR LIG 1 5.764 2.053 2.065 0.00 0.00 -0.050 Br ATOM 39 C LIG 1 8.467 1.319 1.673 0.00 0.00 +0.015 A ATOM 40 C LIG 1 9.534 0.508 1.290 0.00 0.00 +0.001 A ATOM 41 C LIG 1 9.288 -0.752 0.754 0.00 0.00 +0.000 A ATOM 42 C LIG 1 7.975 -1.203 0.602 0.00 0.00 +0.008 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 11