REMARK Name = BDB017874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.494 2.597 -0.860 0.00 0.00 -0.016 A ATOM 2 C LIG 1 -3.119 2.886 -0.941 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -2.218 1.924 -0.521 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -0.752 1.976 -0.522 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.297 0.800 0.050 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.388 -0.133 0.316 0.00 0.00 +0.192 C ATOM 7 O LIG 1 -0.102 2.897 -0.976 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -2.611 0.682 -0.032 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -3.956 0.367 0.054 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -4.889 1.329 -0.359 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.363 -0.564 1.794 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.004 -1.875 2.167 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -0.956 -2.259 3.510 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.261 -1.336 4.506 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -1.196 -1.807 6.159 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.614 -0.033 4.170 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.663 0.350 2.826 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 -5.420 4.917 -0.490 0.00 0.00 +0.046 C ATOM 19 C LIG 1 -5.531 3.627 -1.312 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -5.389 3.922 -2.810 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 -6.851 3.110 -1.105 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 -7.484 3.783 -1.408 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -1.258 -1.294 -0.512 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.356 -1.117 -1.922 0.00 0.00 +0.172 C BRANCH 24 25 ATOM 25 C LIG 1 -1.015 -2.441 -2.579 0.00 0.00 +0.017 C ATOM 26 C LIG 1 -2.067 -3.537 -2.523 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -1.794 -2.832 -3.823 0.00 0.00 +0.012 C BRANCH 25 28 ATOM 28 C LIG 1 0.458 -2.787 -2.493 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 O LIG 1 0.763 -3.995 -3.182 0.00 0.00 -0.394 OA ATOM 30 H LIG 1 0.404 -4.719 -2.644 0.00 0.00 +0.209 HD ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 31 ATOM 31 C LIG 1 1.087 0.366 -0.023 0.00 0.00 +0.148 C BRANCH 31 32 ATOM 32 C LIG 1 2.070 1.094 0.874 0.00 0.00 -0.004 A ATOM 33 C LIG 1 3.466 0.926 0.732 0.00 0.00 +0.112 A ATOM 34 C LIG 1 4.372 1.627 1.547 0.00 0.00 +0.048 A ATOM 35 C LIG 1 3.896 2.479 2.535 0.00 0.00 +0.043 A ATOM 36 CL LIG 1 5.002 3.324 3.544 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 2.528 2.643 2.715 0.00 0.00 +0.020 A ATOM 38 C LIG 1 1.628 1.959 1.893 0.00 0.00 +0.008 A BRANCH 33 39 ATOM 39 S LIG 1 4.190 -0.187 -0.465 0.00 0.00 +0.061 S ATOM 40 O LIG 1 3.228 -1.208 -0.823 0.00 0.00 -0.153 OA ATOM 41 O LIG 1 4.836 0.631 -1.465 0.00 0.00 -0.153 OA BRANCH 39 42 ATOM 42 N LIG 1 5.402 -0.984 0.437 0.00 0.00 -0.172 NA ATOM 43 C LIG 1 6.426 -1.657 -0.430 0.00 0.00 +0.137 C ATOM 44 C LIG 1 7.231 -2.671 0.387 0.00 0.00 +0.177 C ATOM 45 O LIG 1 6.427 -3.737 0.915 0.00 0.00 -0.377 OA ATOM 46 C LIG 1 5.064 -3.358 1.148 0.00 0.00 +0.177 C ATOM 47 C LIG 1 4.912 -1.884 1.535 0.00 0.00 +0.137 C ENDBRANCH 39 42 ENDBRANCH 33 39 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 12