REMARK Name = BDB043005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.154 2.702 -1.518 0.00 0.00 +0.350 C ATOM 2 C LIG 1 0.701 2.290 -1.079 0.00 0.00 +0.244 C ATOM 3 N LIG 1 0.253 3.269 -0.072 0.00 0.00 -0.229 NA ATOM 4 C LIG 1 0.633 4.473 -0.327 0.00 0.00 +0.240 C ATOM 5 CL LIG 1 0.150 5.697 0.778 0.00 0.00 -0.040 Cl ATOM 6 N LIG 1 1.384 4.915 -1.394 0.00 0.00 -0.118 NA ATOM 7 N LIG 1 2.090 4.092 -2.026 0.00 0.00 -0.136 NA ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -0.295 2.191 -2.173 0.00 0.00 -0.276 NA ATOM 9 C LIG 1 -1.639 1.819 -1.667 0.00 0.00 +0.096 C ATOM 10 C LIG 1 -1.700 0.290 -1.670 0.00 0.00 +0.010 C ATOM 11 C LIG 1 -3.097 -0.333 -1.978 0.00 0.00 +0.094 C ATOM 12 N LIG 1 -3.312 -0.421 -0.531 0.00 0.00 -0.298 NA ATOM 13 C LIG 1 -1.870 -0.384 -0.273 0.00 0.00 +0.094 C ATOM 14 C LIG 1 -0.517 -0.178 -2.505 0.00 0.00 +0.026 C ATOM 15 C LIG 1 -0.002 1.111 -3.135 0.00 0.00 +0.087 C BRANCH 12 16 ATOM 16 C LIG 1 -4.061 -1.593 -0.055 0.00 0.00 +0.059 C BRANCH 16 17 ATOM 17 C LIG 1 -3.349 -2.992 0.067 0.00 0.00 -0.000 C ATOM 18 C LIG 1 -4.287 -4.072 0.638 0.00 0.00 +0.009 C ATOM 19 C LIG 1 -2.801 -3.531 -1.261 0.00 0.00 +0.009 C ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C LIG 1 -4.671 -1.163 1.313 0.00 0.00 +0.020 C BRANCH 20 21 ATOM 21 C LIG 1 -5.515 0.122 1.249 0.00 0.00 +0.016 C BRANCH 21 22 ATOM 22 C LIG 1 -6.141 0.434 2.608 0.00 0.00 +0.078 C BRANCH 22 23 ATOM 23 N LIG 1 -6.966 1.634 2.527 0.00 0.00 -0.330 NA ATOM 24 H LIG 1 -7.290 1.885 3.459 0.00 0.00 +0.118 HD ATOM 25 H LIG 1 -6.396 2.416 2.202 0.00 0.00 +0.118 HD ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 12 16 ENDBRANCH 2 8 BRANCH 1 26 ATOM 26 O LIG 1 3.033 2.512 -0.377 0.00 0.00 -0.461 OA BRANCH 26 28 ATOM 27 C LIG 1 4.716 0.848 -0.782 0.00 0.00 +0.081 A ATOM 28 C LIG 1 4.296 2.183 -0.786 0.00 0.00 +0.136 A ATOM 29 C LIG 1 5.187 3.196 -1.143 0.00 0.00 +0.049 A ATOM 30 C LIG 1 6.483 2.862 -1.540 0.00 0.00 +0.042 A ATOM 31 C LIG 1 6.875 1.525 -1.572 0.00 0.00 +0.124 A ATOM 32 F LIG 1 8.118 1.215 -1.962 0.00 0.00 -0.205 F ATOM 33 C LIG 1 6.004 0.509 -1.202 0.00 0.00 +0.055 A BRANCH 27 35 ATOM 34 N LIG 1 3.907 -0.850 0.824 0.00 0.00 -0.295 N ATOM 35 C LIG 1 3.772 -0.221 -0.418 0.00 0.00 +0.250 C ATOM 36 O LIG 1 2.917 -0.492 -1.258 0.00 0.00 -0.270 OA BRANCH 34 37 ATOM 37 C LIG 1 2.959 -1.916 1.207 0.00 0.00 +0.070 C ATOM 38 C LIG 1 3.075 -3.142 0.299 0.00 0.00 +0.028 C ATOM 39 C LIG 1 1.513 -1.423 1.296 0.00 0.00 +0.028 C ENDBRANCH 34 37 BRANCH 34 41 ATOM 40 C LIG 1 4.123 0.602 2.829 0.00 0.00 +0.024 C ATOM 41 C LIG 1 4.809 -0.365 1.878 0.00 0.00 +0.105 C ENDBRANCH 34 41 ENDBRANCH 27 35 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 12