REMARK Name = BDB000042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.686 1.118 -0.437 0.00 0.00 -0.313 N ATOM 2 H LIG 1 -0.555 0.123 -0.235 0.00 0.00 +0.152 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.462 1.707 -0.983 0.00 0.00 +0.044 A ATOM 4 C LIG 1 1.672 1.025 -0.976 0.00 0.00 +0.071 A ATOM 5 C LIG 1 1.990 -0.313 -0.478 0.00 0.00 +0.256 C ATOM 6 N LIG 1 3.317 -0.529 -0.729 0.00 0.00 -0.222 N ATOM 7 C LIG 1 3.902 0.574 -1.289 0.00 0.00 +0.255 C ATOM 8 O LIG 1 5.069 0.761 -1.577 0.00 0.00 -0.270 OA ATOM 9 O LIG 1 1.177 -1.058 0.039 0.00 0.00 -0.269 OA ATOM 10 C LIG 1 2.843 1.562 -1.479 0.00 0.00 +0.051 A ATOM 11 C LIG 1 2.888 2.824 -2.034 0.00 0.00 +0.014 A ATOM 12 C LIG 1 1.688 3.536 -2.080 0.00 0.00 +0.003 A ATOM 13 C LIG 1 0.494 2.982 -1.564 0.00 0.00 +0.024 A BRANCH 6 14 ATOM 14 C LIG 1 4.029 -1.701 -0.243 0.00 0.00 +0.171 C ATOM 15 C LIG 1 4.756 -1.347 1.058 0.00 0.00 +0.240 C ATOM 16 O LIG 1 4.434 -0.412 1.789 0.00 0.00 -0.273 OA ATOM 17 N LIG 1 5.782 -2.192 1.417 0.00 0.00 -0.255 N ATOM 18 H LIG 1 6.257 -1.968 2.281 0.00 0.00 +0.158 HD ATOM 19 C LIG 1 6.336 -3.206 0.674 0.00 0.00 +0.219 C ATOM 20 O LIG 1 7.304 -3.837 1.088 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 5.656 -3.536 -0.635 0.00 0.00 +0.098 C ATOM 22 C LIG 1 5.008 -2.303 -1.247 0.00 0.00 +0.041 C ENDBRANCH 6 14 ENDBRANCH 1 3 BRANCH 1 28 ATOM 23 C LIG 1 -6.547 2.978 2.188 0.00 0.00 +0.173 C ATOM 24 N LIG 1 -5.208 3.400 1.854 0.00 0.00 -0.267 N ATOM 25 C LIG 1 -4.226 2.628 1.282 0.00 0.00 +0.069 A ATOM 26 C LIG 1 -3.125 3.467 1.165 0.00 0.00 +0.021 A ATOM 27 C LIG 1 -1.933 2.970 0.608 0.00 0.00 +0.035 A ATOM 28 C LIG 1 -1.855 1.632 0.177 0.00 0.00 +0.040 A ATOM 29 C LIG 1 -2.995 0.791 0.311 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -3.558 4.700 1.699 0.00 0.00 +0.143 A ATOM 31 C LIG 1 -4.193 1.292 0.868 0.00 0.00 +0.038 A ATOM 32 N LIG 1 -4.825 4.666 2.115 0.00 0.00 -0.179 NA BRANCH 29 33 ATOM 33 C LIG 1 -2.973 -0.620 -0.119 0.00 0.00 -0.016 A ATOM 34 C LIG 1 -2.299 -1.593 0.640 0.00 0.00 +0.021 A ATOM 35 C LIG 1 -2.243 -2.932 0.223 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -2.885 -3.298 -0.970 0.00 0.00 +0.012 A ATOM 37 C LIG 1 -3.568 -2.346 -1.726 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -3.610 -1.017 -1.303 0.00 0.00 +0.008 A BRANCH 35 39 ATOM 39 C LIG 1 -1.481 -3.963 1.019 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -0.312 -4.328 0.421 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -1.150 -3.552 2.275 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.186 -5.118 1.184 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 29 33 ENDBRANCH 1 28 TORSDOF 5