REMARK Name = BDB006174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.964 -0.235 -0.857 0.00 0.00 -0.232 N ATOM 2 C LIG 1 -1.064 0.078 0.185 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.166 -0.310 -0.314 0.00 0.00 +0.031 A ATOM 4 C LIG 1 1.606 -0.423 0.018 0.00 0.00 +0.146 C ATOM 5 N LIG 1 2.183 -0.849 -1.283 0.00 0.00 -0.252 N ATOM 6 C LIG 1 1.199 -1.036 -2.288 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.314 -1.477 -3.418 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.040 -0.660 -1.639 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -1.297 -0.517 -2.028 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.579 -1.073 -1.461 0.00 0.00 +0.074 A ATOM 11 C LIG 1 4.210 -0.906 -2.706 0.00 0.00 +0.163 A ATOM 12 F LIG 1 3.531 -0.403 -3.749 0.00 0.00 -0.202 F ATOM 13 C LIG 1 5.579 -1.142 -2.857 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 6.347 -0.916 -4.384 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 6.350 -1.536 -1.767 0.00 0.00 +0.023 A ATOM 16 C LIG 1 5.751 -1.678 -0.519 0.00 0.00 +0.003 A ATOM 17 C LIG 1 4.380 -1.440 -0.366 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 2.075 0.941 0.484 0.00 0.00 -0.019 A ATOM 19 C LIG 1 2.431 1.122 1.833 0.00 0.00 +0.047 A ATOM 20 C LIG 1 2.868 2.365 2.284 0.00 0.00 +0.159 A ATOM 21 F LIG 1 3.198 2.511 3.575 0.00 0.00 -0.202 F ATOM 22 C LIG 1 2.962 3.440 1.411 0.00 0.00 +0.158 A ATOM 23 F LIG 1 3.384 4.633 1.852 0.00 0.00 -0.202 F ATOM 24 C LIG 1 2.619 3.287 0.074 0.00 0.00 +0.041 A ATOM 25 C LIG 1 2.178 2.044 -0.389 0.00 0.00 +0.009 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 -4.139 -0.925 0.090 0.00 0.00 +0.145 A ATOM 27 C LIG 1 -3.382 -0.271 -0.893 0.00 0.00 +0.107 A ATOM 28 C LIG 1 -4.018 0.297 -2.013 0.00 0.00 +0.031 A ATOM 29 C LIG 1 -5.407 0.301 -2.106 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -6.166 -0.281 -1.097 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -5.537 -0.897 -0.010 0.00 0.00 +0.048 A BRANCH 26 33 ATOM 32 C LIG 1 -4.201 -2.540 1.843 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -3.462 -1.605 1.064 0.00 0.00 -0.493 OA ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 -1.332 0.812 1.479 0.00 0.00 +0.032 C ATOM 35 C LIG 1 -1.190 -0.080 2.711 0.00 0.00 +0.014 C ATOM 36 C LIG 1 -2.596 1.665 1.535 0.00 0.00 +0.014 C ENDBRANCH 2 34 TORSDOF 5