REMARK Name = BDB014743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.081 0.800 0.059 0.00 0.00 -0.298 N ATOM 2 H LIG 1 -0.397 1.423 0.697 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 3.994 0.078 1.353 0.00 0.00 +0.074 A ATOM 4 N LIG 1 3.158 0.801 2.126 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 1.903 1.000 1.649 0.00 0.00 +0.134 A ATOM 6 C LIG 1 1.409 0.526 0.430 0.00 0.00 +0.051 A ATOM 7 C LIG 1 2.312 -0.211 -0.334 0.00 0.00 +0.027 A ATOM 8 C LIG 1 3.614 -0.440 0.122 0.00 0.00 +0.030 A BRANCH 3 10 ATOM 9 C LIG 1 6.185 0.891 2.032 0.00 0.00 +0.079 C ATOM 10 C LIG 1 5.345 -0.148 1.876 0.00 0.00 +0.043 C BRANCH 9 12 ATOM 11 C LIG 1 8.436 1.933 2.276 0.00 0.00 +0.125 C ATOM 12 N LIG 1 7.480 0.874 2.510 0.00 0.00 -0.352 N ATOM 13 H LIG 1 7.878 -0.074 2.488 0.00 0.00 +0.145 HD ENDBRANCH 9 12 BRANCH 10 14 ATOM 14 C LIG 1 5.765 -1.516 2.318 0.00 0.00 +0.146 C ATOM 15 N LIG 1 6.986 -1.952 2.108 0.00 0.00 -0.295 NA ATOM 16 H LIG 1 7.072 -2.907 2.489 0.00 0.00 +0.187 HD BRANCH 14 17 ATOM 17 C LIG 1 4.702 -2.375 3.013 0.00 0.00 +0.434 C ATOM 18 F LIG 1 5.263 -3.501 3.544 0.00 0.00 -0.164 F ATOM 19 F LIG 1 3.740 -2.810 2.156 0.00 0.00 -0.164 F ATOM 20 F LIG 1 4.073 -1.743 4.036 0.00 0.00 -0.164 F ENDBRANCH 14 17 ENDBRANCH 10 14 ENDBRANCH 3 10 ENDBRANCH 1 6 BRANCH 1 21 ATOM 21 C LIG 1 -0.675 0.264 -0.961 0.00 0.00 +0.121 C ATOM 22 N LIG 1 -0.268 -0.713 -1.718 0.00 0.00 -0.285 NA ATOM 23 H LIG 1 -0.995 -0.936 -2.412 0.00 0.00 +0.188 HD BRANCH 21 24 ATOM 24 C LIG 1 -2.060 0.817 -1.207 0.00 0.00 +0.026 C ATOM 25 C LIG 1 -2.105 2.311 -1.376 0.00 0.00 +0.147 C ATOM 26 N LIG 1 -3.412 2.792 -1.811 0.00 0.00 -0.297 N ATOM 27 C LIG 1 -3.464 4.107 -2.260 0.00 0.00 +0.213 C ATOM 28 O LIG 1 -2.458 4.809 -2.359 0.00 0.00 -0.276 OA ATOM 29 C LIG 1 -4.815 4.658 -2.637 0.00 0.00 +0.109 C ATOM 30 C LIG 1 -4.569 2.079 -1.283 0.00 0.00 +0.114 C ATOM 31 C LIG 1 -4.489 0.579 -1.565 0.00 0.00 +0.070 C ATOM 32 C LIG 1 -3.122 -0.019 -1.293 0.00 0.00 +0.014 C BRANCH 32 33 ATOM 33 N LIG 1 -3.028 -1.402 -1.170 0.00 0.00 -0.342 N ATOM 34 H LIG 1 -2.114 -1.735 -0.845 0.00 0.00 +0.146 HD BRANCH 33 35 ATOM 35 C LIG 1 -4.107 -2.367 -1.029 0.00 0.00 +0.098 C ATOM 36 C LIG 1 -4.582 -2.534 0.411 0.00 0.00 +0.182 C ATOM 37 O LIG 1 -5.028 -3.892 0.559 0.00 0.00 -0.378 OA ATOM 38 C LIG 1 -4.661 -4.614 -0.625 0.00 0.00 +0.162 C ATOM 39 C LIG 1 -3.638 -3.770 -1.351 0.00 0.00 +0.052 C ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9