REMARK Name = BDB037756 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.501 -0.567 -1.848 0.00 0.00 -0.249 N ATOM 2 C LIG 1 -1.153 -0.691 -1.596 0.00 0.00 +0.130 A ATOM 3 N LIG 1 -0.218 -1.625 -2.065 0.00 0.00 -0.255 N ATOM 4 C LIG 1 1.143 -1.442 -1.713 0.00 0.00 +0.242 C ATOM 5 C LIG 1 1.546 -0.104 -1.029 0.00 0.00 +0.172 C ATOM 6 C LIG 1 0.481 0.523 -0.108 0.00 0.00 +0.084 C ATOM 7 O LIG 1 2.012 -2.245 -2.078 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.866 0.328 -0.709 0.00 0.00 +0.034 A ATOM 9 C LIG 1 -2.073 1.050 -0.504 0.00 0.00 +0.153 A ATOM 10 N LIG 1 -3.057 0.505 -1.235 0.00 0.00 -0.165 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.352 0.043 1.331 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.003 -1.274 1.675 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.122 -1.659 3.012 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.111 -0.733 4.018 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.001 -1.103 5.301 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.462 0.574 3.712 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.582 0.961 2.377 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 5 18 ATOM 18 N LIG 1 2.919 -0.062 -0.505 0.00 0.00 -0.299 N ATOM 19 H LIG 1 3.425 0.803 -0.626 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 3.370 -0.950 0.448 0.00 0.00 +0.245 C ATOM 21 O LIG 1 2.744 -1.926 0.837 0.00 0.00 -0.270 OA BRANCH 20 22 ATOM 22 C LIG 1 4.700 -0.649 1.039 0.00 0.00 +0.037 A ATOM 23 C LIG 1 5.733 -0.083 0.281 0.00 0.00 +0.025 A ATOM 24 C LIG 1 6.977 0.196 0.873 0.00 0.00 +0.056 A ATOM 25 C LIG 1 7.173 -0.122 2.226 0.00 0.00 +0.012 A ATOM 26 C LIG 1 6.149 -0.700 2.977 0.00 0.00 +0.001 A ATOM 27 C LIG 1 4.915 -0.967 2.384 0.00 0.00 +0.013 A BRANCH 24 28 ATOM 28 C LIG 1 8.098 0.785 0.051 0.00 0.00 +0.417 C ATOM 29 F LIG 1 8.837 -0.167 -0.579 0.00 0.00 -0.166 F ATOM 30 F LIG 1 8.976 1.518 0.790 0.00 0.00 -0.166 F ATOM 31 F LIG 1 7.649 1.621 -0.927 0.00 0.00 -0.166 F ENDBRANCH 24 28 ENDBRANCH 20 22 ENDBRANCH 5 18 BRANCH 9 32 ATOM 32 C LIG 1 -2.250 2.246 0.350 0.00 0.00 +0.268 C ATOM 33 N LIG 1 -3.505 2.512 0.933 0.00 0.00 -0.280 N ATOM 34 O LIG 1 -1.287 2.991 0.557 0.00 0.00 -0.268 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.616 3.628 1.851 0.00 0.00 +0.078 C ATOM 36 C LIG 1 -4.761 4.608 1.780 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -3.385 5.045 1.387 0.00 0.00 +0.024 C ENDBRANCH 33 35 BRANCH 33 38 ATOM 38 C LIG 1 -4.636 1.572 0.909 0.00 0.00 +0.227 C BRANCH 38 39 ATOM 39 C LIG 1 -4.378 0.324 1.649 0.00 0.00 +0.082 C ATOM 40 N LIG 1 -4.197 -0.662 2.237 0.00 0.00 -0.195 NA ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 9 32 BRANCH 3 41 ATOM 41 C LIG 1 -0.522 -2.859 -2.785 0.00 0.00 +0.112 C ATOM 42 C LIG 1 -0.874 -3.996 -1.836 0.00 0.00 +0.025 C ENDBRANCH 3 41 BRANCH 1 43 ATOM 43 C LIG 1 -3.392 -1.351 -2.684 0.00 0.00 +0.145 C BRANCH 43 45 ATOM 44 C LIG 1 -4.265 -1.760 -5.007 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -3.377 -0.886 -4.138 0.00 0.00 +0.020 C ENDBRANCH 43 45 ENDBRANCH 1 43 TORSDOF 11