REMARK Name = BDB023424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.427 0.195 0.810 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.208 1.494 0.501 0.00 0.00 +0.238 C ATOM 3 N LIG 1 -3.106 2.446 1.502 0.00 0.00 -0.284 N ATOM 4 H LIG 1 -2.589 2.181 2.332 0.00 0.00 +0.155 HD ATOM 5 O LIG 1 -3.841 1.602 -0.550 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.666 3.740 1.518 0.00 0.00 +0.034 A ATOM 7 C LIG 1 -3.448 4.515 2.665 0.00 0.00 +0.038 A ATOM 8 C LIG 1 -3.970 5.808 2.752 0.00 0.00 +0.020 A ATOM 9 BR LIG 1 -3.665 6.838 4.308 0.00 0.00 -0.050 Br ATOM 10 C LIG 1 -4.711 6.345 1.704 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -4.930 5.580 0.561 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -4.410 4.285 0.468 0.00 0.00 +0.023 A ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 13 ATOM 13 N LIG 1 -2.788 -0.804 -0.192 0.00 0.00 -0.300 N ATOM 14 H LIG 1 -3.378 -0.466 -0.946 0.00 0.00 +0.150 HD ATOM 15 C LIG 1 -2.601 -2.150 0.015 0.00 0.00 +0.246 C ATOM 16 O LIG 1 -2.082 -2.599 1.032 0.00 0.00 -0.270 OA BRANCH 15 17 ATOM 17 C LIG 1 -3.075 -3.068 -1.049 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -3.270 -4.407 -0.731 0.00 0.00 +0.123 A ATOM 19 N LIG 1 -3.699 -5.343 -1.615 0.00 0.00 -0.263 NA ATOM 20 C LIG 1 -3.933 -4.923 -2.877 0.00 0.00 +0.111 A ATOM 21 C LIG 1 -3.754 -3.614 -3.296 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.315 -2.671 -2.367 0.00 0.00 +0.016 A ENDBRANCH 15 17 ENDBRANCH 1 13 BRANCH 1 23 ATOM 23 C LIG 1 -0.908 0.423 0.879 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -0.298 0.912 -0.442 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 1.212 1.153 -0.351 0.00 0.00 +0.009 C BRANCH 25 26 ATOM 26 C LIG 1 2.019 -0.135 -0.184 0.00 0.00 +0.096 C BRANCH 26 29 ATOM 27 N LIG 1 4.225 -1.069 -0.130 0.00 0.00 -0.284 N ATOM 28 H LIG 1 3.711 -1.945 -0.093 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 3.520 0.115 -0.200 0.00 0.00 +0.217 C ATOM 30 O LIG 1 3.995 1.244 -0.251 0.00 0.00 -0.275 OA BRANCH 27 32 ATOM 31 C LIG 1 6.061 -2.599 -0.047 0.00 0.00 +0.046 A ATOM 32 C LIG 1 5.622 -1.260 -0.143 0.00 0.00 +0.054 A ATOM 33 C LIG 1 6.556 -0.231 -0.264 0.00 0.00 +0.025 A ATOM 34 C LIG 1 7.922 -0.524 -0.262 0.00 0.00 +0.002 A ATOM 35 C LIG 1 8.358 -1.841 -0.126 0.00 0.00 +0.002 A ATOM 36 C LIG 1 7.430 -2.875 0.000 0.00 0.00 +0.024 A BRANCH 31 37 ATOM 37 N LIG 1 5.118 -3.625 0.236 0.00 0.00 -0.357 N ATOM 38 H LIG 1 4.922 -3.621 1.238 0.00 0.00 +0.142 HD ATOM 39 H LIG 1 5.493 -4.539 -0.013 0.00 0.00 +0.142 HD ENDBRANCH 31 37 ENDBRANCH 27 32 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11