REMARK Name = BDB040056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.010 -0.331 1.479 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.188 -0.091 0.372 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.345 0.604 -0.615 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.048 -0.854 0.587 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.147 -0.967 -0.244 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.216 -1.772 0.178 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.139 -2.426 1.431 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.012 -2.296 2.271 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.964 -1.501 1.815 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.348 -1.183 2.457 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.322 1.371 0.808 0.00 0.00 -0.032 A ATOM 12 C LIG 1 3.012 0.856 0.662 0.00 0.00 +0.028 A ATOM 13 C LIG 1 2.331 0.159 1.673 0.00 0.00 +0.037 A ATOM 14 C LIG 1 3.005 -0.047 2.882 0.00 0.00 +0.023 A ATOM 15 C LIG 1 4.300 0.437 3.070 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.942 1.137 2.048 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.049 2.187 -0.367 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.179 2.933 -1.416 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.036 4.108 -1.314 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.492 3.633 -0.016 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.212 1.432 -1.034 0.00 0.00 +0.248 C ATOM 22 F LIG 1 7.139 1.121 -0.077 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 7.556 0.401 -3.639 0.00 0.00 +0.151 C ATOM 24 N LIG 1 6.455 -0.222 -2.948 0.00 0.00 -0.318 N ATOM 25 C LIG 1 5.830 0.206 -1.796 0.00 0.00 +0.168 A ATOM 26 N LIG 1 4.879 -0.661 -1.502 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 4.875 -1.645 -2.463 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 5.828 -1.368 -3.325 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -1.932 -3.011 3.593 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -1.478 -2.208 4.595 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.081 -4.073 3.553 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.128 -3.502 4.019 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -4.432 -1.946 -0.709 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.151 -0.683 -0.912 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 -6.389 -0.915 -1.706 0.00 0.00 +0.096 C ATOM 36 C LIG 1 -7.096 -0.024 -0.716 0.00 0.00 +0.035 C ATOM 37 C LIG 1 -7.324 1.428 -1.083 0.00 0.00 +0.177 C ATOM 38 S LIG 1 -8.790 1.408 -0.073 0.00 0.00 -0.030 S ATOM 39 O LIG 1 -9.953 1.865 -0.802 0.00 0.00 -0.174 OA ATOM 40 O LIG 1 -8.506 1.793 1.293 0.00 0.00 -0.174 OA ATOM 41 C LIG 1 -8.518 -0.333 -0.320 0.00 0.00 +0.177 C ATOM 42 C LIG 1 -5.989 -0.332 0.271 0.00 0.00 +0.096 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7