REMARK Name = BDB019274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.739 1.669 0.600 0.00 0.00 +0.044 C ATOM 2 C LIG 1 5.620 0.685 0.385 0.00 0.00 -0.034 A ATOM 3 C LIG 1 5.793 -0.708 0.558 0.00 0.00 +0.064 A ATOM 4 C LIG 1 4.740 -1.610 0.311 0.00 0.00 +0.045 A ATOM 5 C LIG 1 3.493 -1.107 -0.075 0.00 0.00 +0.090 A ATOM 6 N LIG 1 2.319 -1.787 -0.356 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 1.468 -0.839 -0.648 0.00 0.00 +0.116 A ATOM 8 C LIG 1 0.054 -0.771 -1.057 0.00 0.00 +0.084 C ATOM 9 C LIG 1 -0.950 -1.048 0.067 0.00 0.00 +0.068 C ATOM 10 C LIG 1 -2.087 -0.055 -0.268 0.00 0.00 +0.134 C ATOM 11 C LIG 1 -3.080 0.162 0.850 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -4.354 -0.220 0.420 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -5.465 -0.143 1.231 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -5.273 0.343 2.525 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -4.001 0.738 2.975 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -6.621 0.466 3.590 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -4.311 -0.651 -0.898 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -5.102 -0.964 -1.442 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -2.889 0.651 2.131 0.00 0.00 +0.009 A ATOM 20 N LIG 1 -1.353 1.188 -0.650 0.00 0.00 -0.279 NA ATOM 21 C LIG 1 -3.021 -0.582 -1.416 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -2.705 -0.861 -2.563 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 -0.145 0.750 -1.378 0.00 0.00 +0.089 C ATOM 24 C LIG 1 1.139 1.476 -0.890 0.00 0.00 +0.143 C ATOM 25 N LIG 1 2.039 0.391 -0.581 0.00 0.00 -0.326 N ATOM 26 C LIG 1 3.333 0.276 -0.213 0.00 0.00 +0.069 A ATOM 27 C LIG 1 4.360 1.195 0.009 0.00 0.00 +0.032 A ENDROOT BRANCH 9 28 ATOM 28 C LIG 1 -1.357 -2.498 0.278 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -1.601 -2.952 1.586 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.456 -2.098 2.612 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.996 -4.267 1.839 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -2.301 -4.796 3.449 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -2.153 -5.161 0.784 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.917 -4.732 -0.521 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.524 -3.413 -0.772 0.00 0.00 +0.007 A ENDBRANCH 9 28 BRANCH 3 36 ATOM 36 C LIG 1 7.069 -1.331 0.982 0.00 0.00 +0.337 C ATOM 37 O LIG 1 7.502 -2.401 0.598 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 7.701 -0.626 1.936 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.477 -1.181 2.159 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 3 36 BRANCH 20 40 ATOM 40 C LIG 1 -2.152 2.183 -1.368 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -1.416 3.493 -1.417 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.156 4.790 -1.201 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -1.190 4.298 -0.161 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 20 40 TORSDOF 5