REMARK Name = BDB039979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.116 -0.310 0.280 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.630 -1.478 -0.360 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -1.291 -1.891 -0.232 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.451 -1.099 0.546 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.004 -1.261 0.851 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.306 -0.118 1.704 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.171 0.675 1.907 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.012 1.707 2.533 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.933 0.042 1.175 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.249 0.457 1.069 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.605 0.110 2.237 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.670 -0.760 1.932 0.00 0.00 +0.028 A ATOM 13 C LIG 1 4.985 -0.585 2.427 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.193 0.526 3.262 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.160 1.402 3.581 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.878 1.194 3.071 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.181 -1.580 2.024 0.00 0.00 +0.080 C ATOM 18 C LIG 1 7.225 -1.970 3.102 0.00 0.00 +0.177 C ATOM 19 O LIG 1 7.126 -3.371 2.728 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.873 -3.098 2.056 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.823 -1.189 0.684 0.00 0.00 +0.248 C ATOM 22 F LIG 1 5.865 -1.322 -0.285 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 7.395 0.190 0.702 0.00 0.00 +0.168 A ATOM 24 N LIG 1 6.910 1.272 0.013 0.00 0.00 -0.318 N ATOM 25 C LIG 1 5.791 1.327 -0.886 0.00 0.00 +0.151 C ATOM 26 C LIG 1 7.699 2.327 0.361 0.00 0.00 +0.224 A ATOM 27 N LIG 1 8.619 1.927 1.206 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 8.434 0.584 1.415 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 -0.777 -3.130 -0.915 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -1.728 -3.829 -1.588 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.201 -2.849 -1.822 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.217 -4.005 -0.034 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -4.566 0.103 0.110 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 -6.417 0.429 -1.441 0.00 0.00 +0.073 C ATOM 35 N LIG 1 -4.929 0.360 -1.300 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 -4.266 1.587 -1.800 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -4.907 2.918 -1.363 0.00 0.00 +0.096 C ATOM 38 N LIG 1 -6.334 2.987 -1.694 0.00 0.00 -0.313 NA ATOM 39 H LIG 1 -6.427 2.951 -2.708 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 -7.024 1.829 -1.112 0.00 0.00 +0.100 C BRANCH 34 42 ATOM 41 C LIG 1 -8.398 -0.522 -2.751 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -6.892 -0.220 -2.784 0.00 0.00 +0.001 C ATOM 43 C LIG 1 -6.578 0.534 -4.074 0.00 0.00 +0.009 C ENDBRANCH 34 42 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 8