REMARK Name = BDB023522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.544 0.444 -0.720 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.709 1.318 0.009 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.402 0.935 0.262 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.648 1.663 0.967 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.782 0.868 0.964 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.572 -0.411 0.267 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.520 2.784 1.420 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.132 -0.267 -0.173 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.674 -1.137 -0.874 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.206 -2.319 -1.293 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.002 -0.790 -1.149 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.479 -0.656 -0.943 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.522 0.274 -2.006 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.333 0.062 -3.125 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.109 -1.088 -3.206 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.119 -1.343 -4.574 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.068 -2.034 -2.187 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.253 -1.823 -1.069 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 4.641 0.095 -2.171 0.00 0.00 +0.047 C ATOM 20 C LIG 1 4.003 0.841 -0.987 0.00 0.00 +0.091 C BRANCH 20 21 ATOM 21 C LIG 1 4.851 0.751 0.324 0.00 0.00 +0.029 C ATOM 22 C LIG 1 4.857 -0.653 0.960 0.00 0.00 +0.035 C ATOM 23 C LIG 1 6.023 -0.787 1.929 0.00 0.00 +0.160 C ATOM 24 O LIG 1 7.288 -0.679 1.281 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 7.314 0.155 0.124 0.00 0.00 +0.160 C ATOM 26 C LIG 1 6.295 1.285 0.175 0.00 0.00 +0.035 C ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 O LIG 1 3.988 2.224 -1.384 0.00 0.00 -0.384 OA ATOM 28 H LIG 1 3.332 2.318 -2.096 0.00 0.00 +0.211 HD ENDBRANCH 20 27 ENDBRANCH 1 20 BRANCH 6 29 ATOM 29 O LIG 1 -1.468 -1.511 1.177 0.00 0.00 -0.346 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.425 -1.639 2.218 0.00 0.00 +0.185 C BRANCH 30 31 ATOM 31 C LIG 1 -2.270 -2.972 2.926 0.00 0.00 +0.081 C ATOM 32 C LIG 1 -1.770 -4.188 2.162 0.00 0.00 +0.025 C ATOM 33 C LIG 1 -0.878 -3.527 3.175 0.00 0.00 +0.025 C BRANCH 31 34 ATOM 34 C LIG 1 -3.264 -3.194 3.950 0.00 0.00 +0.072 C ATOM 35 N LIG 1 -4.069 -3.359 4.768 0.00 0.00 -0.196 NA ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 36 ATOM 36 C LIG 1 -3.065 1.391 1.426 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 C LIG 1 -3.889 2.098 0.374 0.00 0.00 +0.059 A ATOM 38 N LIG 1 -5.007 1.460 -0.058 0.00 0.00 -0.257 NA ATOM 39 C LIG 1 -5.748 2.068 -1.016 0.00 0.00 +0.130 A ATOM 40 C LIG 1 -5.432 3.299 -1.569 0.00 0.00 +0.070 A ATOM 41 C LIG 1 -4.289 3.948 -1.107 0.00 0.00 +0.022 A ATOM 42 C LIG 1 -3.507 3.344 -0.123 0.00 0.00 +0.026 A BRANCH 40 43 ATOM 43 C LIG 1 -6.257 3.874 -2.582 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -6.923 4.340 -3.409 0.00 0.00 -0.191 NA ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11