REMARK Name = BDB008644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.838 -1.781 0.830 0.00 0.00 -0.261 N ATOM 2 C LIG 1 1.981 -0.707 0.902 0.00 0.00 +0.072 A ATOM 3 C LIG 1 1.905 -0.392 2.255 0.00 0.00 +0.056 A ATOM 4 C LIG 1 1.080 0.665 2.672 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.354 1.375 1.706 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.444 1.065 0.336 0.00 0.00 -0.025 A ATOM 7 C LIG 1 2.762 -1.322 2.876 0.00 0.00 +0.240 A ATOM 8 F LIG 1 2.982 -1.361 4.197 0.00 0.00 -0.182 F ATOM 9 C LIG 1 1.269 0.003 -0.077 0.00 0.00 +0.033 A ATOM 10 N LIG 1 3.342 -2.163 2.021 0.00 0.00 -0.140 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.398 1.868 -0.657 0.00 0.00 +0.104 C ATOM 12 C LIG 1 0.239 2.108 -2.032 0.00 0.00 +0.033 C BRANCH 11 13 ATOM 13 N LIG 1 -1.781 1.343 -0.735 0.00 0.00 -0.289 N ATOM 14 C LIG 1 -1.998 0.069 -1.277 0.00 0.00 +0.246 C ATOM 15 O LIG 1 -1.128 -0.526 -1.925 0.00 0.00 -0.273 OA BRANCH 14 16 ATOM 16 C LIG 1 -3.316 -0.682 -0.961 0.00 0.00 +0.217 C ATOM 17 O LIG 1 -4.530 0.040 -1.163 0.00 0.00 -0.365 OA ATOM 18 C LIG 1 -5.595 -0.367 -0.296 0.00 0.00 +0.176 C ATOM 19 C LIG 1 -5.529 -1.852 0.083 0.00 0.00 +0.109 C ATOM 20 N LIG 1 -4.296 -2.210 0.800 0.00 0.00 -0.311 NA ATOM 21 H LIG 1 -4.450 -2.185 1.807 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 -3.195 -1.284 0.459 0.00 0.00 +0.122 C ENDBRANCH 14 16 BRANCH 13 23 ATOM 23 C LIG 1 -2.820 2.145 -0.125 0.00 0.00 +0.077 C ATOM 24 C LIG 1 -3.893 2.799 -0.963 0.00 0.00 +0.024 C ATOM 25 C LIG 1 -2.881 3.651 -0.278 0.00 0.00 +0.024 C ENDBRANCH 13 23 ENDBRANCH 11 13 ENDBRANCH 6 11 BRANCH 1 26 ATOM 26 C LIG 1 3.231 -2.503 -0.367 0.00 0.00 +0.146 C BRANCH 26 27 ATOM 27 C LIG 1 4.383 -1.840 -1.115 0.00 0.00 +0.051 C BRANCH 27 28 ATOM 28 C LIG 1 5.695 -1.880 -0.333 0.00 0.00 +0.161 C BRANCH 28 30 ATOM 29 C LIG 1 6.900 0.014 -1.116 0.00 0.00 +0.193 C ATOM 30 O LIG 1 6.770 -1.402 -1.145 0.00 0.00 -0.383 OA ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 8