REMARK Name = BDB026782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.564 0.847 0.230 0.00 0.00 +0.209 C ATOM 2 C LIG 1 0.602 2.057 0.057 0.00 0.00 +0.246 C ATOM 3 O LIG 1 1.042 3.207 0.031 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.753 1.781 -0.089 0.00 0.00 -0.276 N ATOM 5 C LIG 1 -1.254 0.392 -0.046 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.157 -0.591 -0.553 0.00 0.00 +0.174 C ATOM 7 O LIG 1 1.013 -0.467 0.265 0.00 0.00 -0.357 OA ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -1.810 0.029 1.334 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -1.153 0.364 2.529 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.690 0.001 3.768 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.889 -0.704 3.826 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -3.547 -1.149 5.351 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -3.557 -1.048 2.656 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.020 -0.684 1.419 0.00 0.00 +0.007 A ENDBRANCH 5 8 BRANCH 6 15 ATOM 15 C LIG 1 -0.602 -2.040 -0.627 0.00 0.00 -0.015 A ATOM 16 C LIG 1 -1.373 -2.475 -1.718 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -1.811 -3.799 -1.789 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -2.758 -4.311 -3.131 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -1.491 -4.706 -0.782 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -0.727 -4.286 0.305 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -0.286 -2.963 0.382 0.00 0.00 +0.006 A ENDBRANCH 6 15 BRANCH 1 22 ATOM 22 C LIG 1 2.658 0.923 -0.856 0.00 0.00 +0.076 C BRANCH 22 26 ATOM 23 C LIG 1 6.201 -1.297 0.245 0.00 0.00 +0.052 A ATOM 24 C LIG 1 5.109 -1.958 -0.325 0.00 0.00 +0.019 A ATOM 25 C LIG 1 3.966 -1.240 -0.685 0.00 0.00 +0.005 A ATOM 26 C LIG 1 3.903 0.145 -0.482 0.00 0.00 -0.044 A ATOM 27 C LIG 1 4.999 0.801 0.095 0.00 0.00 +0.005 A ATOM 28 C LIG 1 6.143 0.084 0.455 0.00 0.00 +0.019 A BRANCH 23 30 ATOM 29 N LIG 1 8.324 -2.628 0.915 0.00 0.00 -0.191 NA ATOM 30 C LIG 1 7.374 -2.033 0.615 0.00 0.00 +0.099 C ENDBRANCH 23 30 ENDBRANCH 22 26 ENDBRANCH 1 22 BRANCH 4 31 ATOM 31 C LIG 1 -1.679 2.899 -0.371 0.00 0.00 +0.188 C BRANCH 31 32 ATOM 32 C LIG 1 -1.666 3.147 -1.873 0.00 0.00 +0.020 C ATOM 33 C LIG 1 -2.819 3.787 -2.610 0.00 0.00 +0.006 C ATOM 34 C LIG 1 -2.476 2.343 -2.863 0.00 0.00 +0.006 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 -3.072 2.740 0.263 0.00 0.00 +0.326 C ATOM 36 O LIG 1 -3.971 1.995 -0.100 0.00 0.00 -0.249 OA BRANCH 35 37 ATOM 37 O LIG 1 -3.226 3.479 1.384 0.00 0.00 -0.479 OA ATOM 38 H LIG 1 -4.107 3.220 1.727 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 4 31 TORSDOF 9