REMARK Name = BDB010230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.954 -1.166 1.068 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.594 -1.050 1.351 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.160 -2.183 1.597 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.457 -1.876 1.872 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.548 -0.567 1.790 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -0.324 -3.432 1.588 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.638 -3.467 1.335 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.307 -0.013 1.514 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -2.451 -2.415 1.087 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 2.680 0.163 2.036 0.00 0.00 -0.294 N ATOM 11 C LIG 1 3.237 1.017 0.954 0.00 0.00 +0.106 C ATOM 12 C LIG 1 4.317 1.959 1.531 0.00 0.00 +0.027 C ATOM 13 C LIG 1 5.375 1.219 2.337 0.00 0.00 +0.004 C ATOM 14 C LIG 1 4.704 0.435 3.452 0.00 0.00 +0.019 C ATOM 15 C LIG 1 3.670 -0.531 2.890 0.00 0.00 +0.108 C BRANCH 11 16 ATOM 16 C LIG 1 3.690 0.317 -0.331 0.00 0.00 -0.024 A ATOM 17 C LIG 1 3.950 1.116 -1.464 0.00 0.00 +0.043 A ATOM 18 C LIG 1 4.352 0.546 -2.670 0.00 0.00 +0.124 A ATOM 19 F LIG 1 4.587 1.338 -3.723 0.00 0.00 -0.205 F ATOM 20 C LIG 1 4.506 -0.825 -2.794 0.00 0.00 +0.038 A ATOM 21 C LIG 1 4.244 -1.637 -1.696 0.00 0.00 +0.003 A ATOM 22 C LIG 1 3.836 -1.071 -0.481 0.00 0.00 +0.005 A ENDBRANCH 11 16 ENDBRANCH 5 10 BRANCH 1 23 ATOM 23 N LIG 1 -2.769 -0.079 0.800 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.268 0.655 0.315 0.00 0.00 +0.148 HD BRANCH 23 26 ATOM 25 C LIG 1 -5.071 -0.944 1.228 0.00 0.00 +0.028 C ATOM 26 C LIG 1 -4.129 -0.235 0.260 0.00 0.00 +0.072 C BRANCH 26 27 ATOM 27 C LIG 1 -4.141 -0.782 -1.172 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -5.494 -0.762 -1.943 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -4.976 -1.985 -2.728 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -4.094 -2.303 -1.504 0.00 0.00 +0.005 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 7 31 ATOM 31 C LIG 1 -2.303 -4.819 1.304 0.00 0.00 +0.375 C ATOM 32 O LIG 1 -3.483 -5.049 1.093 0.00 0.00 -0.242 OA BRANCH 31 33 ATOM 33 O LIG 1 -1.451 -5.845 1.535 0.00 0.00 -0.475 OA ATOM 34 H LIG 1 -2.018 -6.641 1.485 0.00 0.00 +0.296 HD ENDBRANCH 31 33 ENDBRANCH 7 31 BRANCH 8 35 ATOM 35 C LIG 1 -0.041 1.397 1.613 0.00 0.00 +0.160 C BRANCH 35 36 ATOM 36 C LIG 1 -0.295 2.081 0.282 0.00 0.00 -0.028 A ATOM 37 C LIG 1 -0.945 3.326 0.292 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -1.211 4.009 -0.898 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -0.831 3.466 -2.131 0.00 0.00 +0.055 A ATOM 40 C LIG 1 -0.167 2.232 -2.147 0.00 0.00 +0.013 A ATOM 41 C LIG 1 0.097 1.548 -0.956 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 -1.097 4.203 -3.422 0.00 0.00 +0.417 C ATOM 43 F LIG 1 0.019 4.812 -3.908 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.542 3.383 -4.415 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.036 5.182 -3.300 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 10