REMARK Name = BDB014912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.567 3.550 -1.932 0.00 0.00 +0.216 C ATOM 2 N LIG 1 -3.277 2.300 -1.387 0.00 0.00 -0.297 N ATOM 3 C LIG 1 -1.851 1.916 -1.398 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -1.602 0.762 -0.495 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -0.394 0.131 -0.100 0.00 0.00 +0.150 A ATOM 6 N LIG 1 -0.649 -0.891 0.723 0.00 0.00 -0.155 NA ATOM 7 N LIG 1 -1.986 -0.909 0.873 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -2.602 0.054 0.136 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -4.048 0.347 0.017 0.00 0.00 +0.074 C ATOM 10 C LIG 1 -4.275 1.216 -1.238 0.00 0.00 +0.114 C ATOM 11 O LIG 1 -2.673 4.324 -2.279 0.00 0.00 -0.276 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -2.597 -1.906 1.740 0.00 0.00 +0.112 C ATOM 13 C LIG 1 -2.589 -3.296 1.088 0.00 0.00 +0.055 C ATOM 14 C LIG 1 -2.607 -4.402 2.134 0.00 0.00 +0.162 C ATOM 15 O LIG 1 -3.356 -3.973 3.268 0.00 0.00 -0.380 OA ATOM 16 C LIG 1 -2.678 -2.961 4.015 0.00 0.00 +0.162 C ATOM 17 C LIG 1 -1.956 -1.950 3.129 0.00 0.00 +0.055 C ENDBRANCH 7 12 BRANCH 5 18 ATOM 18 N LIG 1 0.817 0.551 -0.535 0.00 0.00 -0.296 N ATOM 19 H LIG 1 0.854 1.367 -1.141 0.00 0.00 +0.154 HD BRANCH 18 20 ATOM 20 C LIG 1 2.124 0.070 -0.290 0.00 0.00 +0.069 A ATOM 21 C LIG 1 3.205 0.744 -0.875 0.00 0.00 +0.145 A ATOM 22 F LIG 1 2.965 1.817 -1.645 0.00 0.00 -0.204 F ATOM 23 C LIG 1 4.523 0.338 -0.689 0.00 0.00 +0.049 A ATOM 24 C LIG 1 4.806 -0.779 0.106 0.00 0.00 -0.004 A ATOM 25 C LIG 1 3.748 -1.478 0.719 0.00 0.00 +0.027 A ATOM 26 C LIG 1 2.420 -1.044 0.503 0.00 0.00 +0.036 A BRANCH 24 27 ATOM 27 C LIG 1 6.190 -1.174 0.272 0.00 0.00 +0.020 A ATOM 28 C LIG 1 7.168 -0.365 0.811 0.00 0.00 +0.116 A ATOM 29 N LIG 1 8.319 -1.099 0.792 0.00 0.00 -0.274 N ATOM 30 C LIG 1 9.622 -0.686 1.251 0.00 0.00 +0.172 C ATOM 31 N LIG 1 8.157 -2.334 0.282 0.00 0.00 -0.179 NA ATOM 32 C LIG 1 6.863 -2.374 -0.046 0.00 0.00 +0.142 A ENDBRANCH 24 27 BRANCH 25 33 ATOM 33 C LIG 1 3.988 -2.685 1.593 0.00 0.00 +0.372 C ATOM 34 F LIG 1 4.307 -3.793 0.867 0.00 0.00 -0.204 F ATOM 35 F LIG 1 2.901 -3.043 2.338 0.00 0.00 -0.204 F ENDBRANCH 25 33 ENDBRANCH 18 20 ENDBRANCH 5 18 BRANCH 1 36 ATOM 36 C LIG 1 -5.037 3.925 -2.059 0.00 0.00 +0.096 C BRANCH 36 38 ATOM 37 C LIG 1 -5.049 5.420 -4.114 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -5.269 5.334 -2.610 0.00 0.00 +0.006 C ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 7