REMARK Name = BDB011860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.849 0.552 1.942 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -1.600 -0.750 2.212 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.648 -1.075 3.719 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -1.125 -1.885 1.388 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -1.748 -2.387 0.238 0.00 0.00 +0.241 C ATOM 6 O LIG 1 -1.336 -3.395 -0.351 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 0.056 -2.531 1.865 0.00 0.00 +0.058 A ATOM 8 C LIG 1 1.256 -1.835 2.115 0.00 0.00 +0.059 A ATOM 9 C LIG 1 2.346 -2.566 2.635 0.00 0.00 +0.044 A ATOM 10 C LIG 1 2.270 -3.944 2.872 0.00 0.00 +0.054 A ATOM 11 C LIG 1 1.091 -4.624 2.593 0.00 0.00 +0.021 A ATOM 12 N LIG 1 1.448 -0.450 1.787 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -0.006 -3.921 2.098 0.00 0.00 +0.026 A ATOM 14 C LIG 1 0.635 0.552 2.304 0.00 0.00 +0.242 C ATOM 15 O LIG 1 1.121 1.550 2.852 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 -2.094 1.724 0.141 0.00 0.00 +0.230 C ATOM 17 N LIG 1 -0.967 1.053 0.568 0.00 0.00 -0.301 N ATOM 18 H LIG 1 -0.139 1.068 -0.021 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -3.134 1.695 0.797 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -1.917 2.486 -1.197 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -1.317 3.854 -0.882 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 -3.066 2.922 -3.296 0.00 0.00 +0.101 C ATOM 23 N LIG 1 -3.219 2.606 -1.882 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 -3.708 1.705 -1.816 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 10 25 ATOM 25 C LIG 1 3.402 -4.648 3.398 0.00 0.00 +0.099 C ATOM 26 N LIG 1 4.319 -5.215 3.828 0.00 0.00 -0.191 NA ENDBRANCH 10 25 BRANCH 5 27 ATOM 27 C LIG 1 -2.972 -1.715 -0.313 0.00 0.00 +0.261 C BRANCH 27 28 ATOM 28 S LIG 1 -2.710 -1.277 -2.015 0.00 0.00 -0.025 S ATOM 29 O LIG 1 -1.396 -0.677 -2.158 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -3.880 -0.524 -2.435 0.00 0.00 -0.174 OA ATOM 31 C LIG 1 -2.732 -2.810 -2.919 0.00 0.00 +0.194 C ENDBRANCH 27 28 ENDBRANCH 5 27 BRANCH 12 32 ATOM 32 C LIG 1 2.761 -0.015 1.272 0.00 0.00 +0.153 C BRANCH 32 33 ATOM 33 C LIG 1 2.605 0.566 -0.137 0.00 0.00 +0.020 A ATOM 34 C LIG 1 2.623 1.975 -0.404 0.00 0.00 -0.009 A ATOM 35 C LIG 1 2.386 2.437 -1.730 0.00 0.00 -0.003 A ATOM 36 C LIG 1 2.391 3.836 -1.988 0.00 0.00 +0.026 A ATOM 37 C LIG 1 2.626 4.765 -0.974 0.00 0.00 +0.016 A ATOM 38 C LIG 1 2.862 4.324 0.315 0.00 0.00 +0.002 A ATOM 39 BR LIG 1 2.061 4.568 -3.720 0.00 0.00 -0.050 Br ATOM 40 C LIG 1 2.147 1.479 -2.737 0.00 0.00 +0.013 A ATOM 41 C LIG 1 2.146 0.111 -2.476 0.00 0.00 +0.046 A ATOM 42 C LIG 1 2.860 2.956 0.591 0.00 0.00 +0.009 A ATOM 43 C LIG 1 2.369 -0.353 -1.188 0.00 0.00 +0.125 A BRANCH 43 44 ATOM 44 O LIG 1 2.402 -1.683 -0.855 0.00 0.00 -0.495 OA ATOM 45 C LIG 1 1.809 -2.600 -1.767 0.00 0.00 +0.277 C ENDBRANCH 43 44 ENDBRANCH 32 33 ENDBRANCH 12 32 TORSDOF 9