REMARK Name = BDB011459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.512 -0.882 -0.255 0.00 0.00 +0.205 C ATOM 2 C LIG 1 1.525 -2.367 -0.615 0.00 0.00 +0.151 C ATOM 3 C LIG 1 2.927 -2.900 -0.967 0.00 0.00 +0.131 C ATOM 4 N LIG 1 2.688 -4.232 -1.570 0.00 0.00 -0.312 NA ATOM 5 H LIG 1 2.518 -4.877 -0.793 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 1.430 -4.098 -2.316 0.00 0.00 +0.085 C ATOM 7 C LIG 1 0.764 -2.796 -1.875 0.00 0.00 +0.067 C ATOM 8 O LIG 1 1.109 -3.155 0.505 0.00 0.00 -0.480 OA ATOM 9 C LIG 1 0.037 -2.851 1.285 0.00 0.00 +0.143 A ATOM 10 C LIG 1 -0.932 -1.838 1.166 0.00 0.00 +0.079 A ATOM 11 C LIG 1 -1.971 -1.852 2.130 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -2.048 -2.795 3.161 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -1.081 -3.773 3.264 0.00 0.00 +0.004 A ATOM 14 N LIG 1 -0.965 -0.811 0.150 0.00 0.00 -0.262 N ATOM 15 C LIG 1 -0.052 -3.796 2.332 0.00 0.00 +0.047 A ATOM 16 C LIG 1 0.125 -0.343 -0.575 0.00 0.00 +0.244 C ATOM 17 O LIG 1 0.002 0.504 -1.474 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 3.696 0.296 -0.489 0.00 0.00 +0.230 C ATOM 19 N LIG 1 2.469 -0.060 -1.004 0.00 0.00 -0.299 N ATOM 20 H LIG 1 2.084 0.601 -1.685 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 4.153 -0.197 0.537 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 4.455 1.309 -1.380 0.00 0.00 +0.137 C ATOM 23 C LIG 1 5.608 1.942 -0.603 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 3.980 3.043 -3.032 0.00 0.00 +0.101 C ATOM 25 N LIG 1 3.484 2.317 -1.871 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 3.280 2.977 -1.120 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 14 27 ATOM 27 C LIG 1 -2.248 -0.170 -0.176 0.00 0.00 +0.153 C BRANCH 27 28 ATOM 28 C LIG 1 -2.708 1.050 0.626 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -4.074 1.481 0.474 0.00 0.00 -0.010 A ATOM 30 C LIG 1 -4.547 2.581 1.240 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -5.878 3.017 1.128 0.00 0.00 +0.023 A ATOM 32 C LIG 1 -6.759 2.386 0.257 0.00 0.00 +0.018 A ATOM 33 C LIG 1 -6.329 1.319 -0.515 0.00 0.00 +0.016 A ATOM 34 BR LIG 1 -8.545 2.988 0.121 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 -3.687 3.241 2.120 0.00 0.00 +0.012 A ATOM 36 C LIG 1 -2.360 2.848 2.241 0.00 0.00 +0.046 A ATOM 37 C LIG 1 -5.006 0.876 -0.407 0.00 0.00 +0.010 A ATOM 38 C LIG 1 -1.863 1.787 1.480 0.00 0.00 +0.125 A BRANCH 38 39 ATOM 39 O LIG 1 -0.550 1.426 1.645 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 0.348 2.480 1.290 0.00 0.00 +0.277 C ENDBRANCH 38 39 ENDBRANCH 27 28 ENDBRANCH 14 27 TORSDOF 6