REMARK Name = BDB008787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.554 -0.945 -0.246 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.323 -0.532 -0.739 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.548 -1.603 -0.675 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.241 -2.644 -0.226 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.187 -3.903 -0.050 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.488 -4.034 -0.367 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.335 -3.083 -0.805 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.893 -1.820 -0.961 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.515 -2.241 0.026 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 6.029 2.548 0.521 0.00 0.00 +0.045 C ATOM 11 C LIG 1 4.941 1.536 0.321 0.00 0.00 -0.029 A ATOM 12 C LIG 1 5.144 0.147 0.252 0.00 0.00 -0.038 A ATOM 13 C LIG 1 4.010 -0.667 0.060 0.00 0.00 +0.035 A ATOM 14 C LIG 1 2.744 -0.102 -0.052 0.00 0.00 +0.107 A ATOM 15 N LIG 1 2.536 1.226 0.036 0.00 0.00 -0.252 NA ATOM 16 C LIG 1 3.626 2.002 0.224 0.00 0.00 +0.115 A BRANCH 12 17 ATOM 17 C LIG 1 6.491 -0.564 0.320 0.00 0.00 +0.013 C ATOM 18 C LIG 1 7.209 -0.505 -1.031 0.00 0.00 +0.012 C ATOM 19 C LIG 1 7.409 -0.128 1.461 0.00 0.00 +0.012 C ENDBRANCH 12 17 ENDBRANCH 1 14 BRANCH 6 20 ATOM 20 C LIG 1 -2.036 -5.425 -0.187 0.00 0.00 +0.375 C ATOM 21 O LIG 1 -3.189 -5.773 -0.380 0.00 0.00 -0.242 OA BRANCH 20 22 ATOM 22 O LIG 1 -1.060 -6.279 0.236 0.00 0.00 -0.475 OA ATOM 23 H LIG 1 -0.206 -5.797 0.329 0.00 0.00 +0.296 HD ENDBRANCH 20 22 ENDBRANCH 6 20 BRANCH 8 24 ATOM 24 N LIG 1 -2.755 -0.822 -1.386 0.00 0.00 -0.324 N ATOM 25 H LIG 1 -2.518 0.104 -1.050 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -4.199 -1.081 -1.372 0.00 0.00 +0.072 C ATOM 27 C LIG 1 -4.788 -0.403 -2.612 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 -4.850 -0.481 -0.113 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -6.304 -0.950 0.185 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -5.709 -2.001 1.141 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -4.478 -1.088 1.272 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 0.026 0.760 -1.351 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 -0.690 1.748 -0.455 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -0.952 1.526 0.907 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -1.642 2.476 1.667 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -2.064 3.682 1.094 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -1.796 3.912 -0.263 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -1.117 2.958 -1.025 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -2.821 4.706 1.902 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -2.438 5.984 1.628 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.672 4.554 3.248 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.160 4.662 1.665 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 10