REMARK Name = BDB006171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.768 0.494 0.519 0.00 0.00 +0.146 C ATOM 2 N LIG 1 -2.478 1.101 -0.635 0.00 0.00 -0.252 N ATOM 3 C LIG 1 -1.644 1.241 -1.776 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -1.935 1.591 -2.908 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 -0.346 0.787 -1.326 0.00 0.00 +0.154 A ATOM 6 N LIG 1 0.836 0.620 -1.896 0.00 0.00 -0.161 NA ATOM 7 N LIG 1 1.646 0.222 -0.860 0.00 0.00 -0.235 N ATOM 8 C LIG 1 0.885 -0.111 0.285 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.385 0.352 -0.012 0.00 0.00 +0.031 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -2.508 -1.961 -1.328 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -2.557 -1.985 0.177 0.00 0.00 -0.044 A ATOM 12 C LIG 1 -2.223 -0.878 0.997 0.00 0.00 -0.019 A ATOM 13 C LIG 1 -2.319 -1.038 2.402 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.724 -2.241 2.982 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.044 -3.316 2.168 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.543 -4.804 2.871 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.964 -3.193 0.783 0.00 0.00 +0.023 A ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 C LIG 1 -3.769 1.697 -0.510 0.00 0.00 +0.074 A ATOM 19 C LIG 1 -4.134 2.845 -1.237 0.00 0.00 +0.163 A ATOM 20 F LIG 1 -3.224 3.499 -1.976 0.00 0.00 -0.202 F ATOM 21 C LIG 1 -5.410 3.406 -1.116 0.00 0.00 +0.078 A ATOM 22 CL LIG 1 -5.835 4.824 -1.998 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -6.346 2.842 -0.255 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -5.997 1.725 0.498 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -4.719 1.166 0.377 0.00 0.00 +0.026 A ENDBRANCH 2 18 BRANCH 7 26 ATOM 26 C LIG 1 3.053 0.262 -1.087 0.00 0.00 +0.066 A ATOM 27 C LIG 1 3.962 0.533 -0.064 0.00 0.00 +0.028 A ATOM 28 C LIG 1 5.336 0.599 -0.333 0.00 0.00 +0.015 A ATOM 29 C LIG 1 5.809 0.413 -1.637 0.00 0.00 +0.037 A ATOM 30 C LIG 1 4.902 0.160 -2.668 0.00 0.00 +0.015 A ATOM 31 C LIG 1 3.531 0.104 -2.399 0.00 0.00 +0.028 A BRANCH 29 32 ATOM 32 C LIG 1 7.258 0.467 -1.965 0.00 0.00 +0.242 C ATOM 33 O LIG 1 7.717 -0.095 -2.950 0.00 0.00 -0.270 OA ATOM 34 N LIG 1 8.062 1.205 -1.140 0.00 0.00 -0.325 N ATOM 35 H LIG 1 7.683 1.919 -0.534 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 9.010 1.340 -1.470 0.00 0.00 +0.145 HD ENDBRANCH 29 32 ENDBRANCH 7 26 BRANCH 8 37 ATOM 37 C LIG 1 1.290 -0.921 1.494 0.00 0.00 +0.032 C ATOM 38 C LIG 1 1.554 -0.056 2.724 0.00 0.00 +0.014 C ATOM 39 C LIG 1 2.361 -1.982 1.265 0.00 0.00 +0.014 C ENDBRANCH 8 37 TORSDOF 5