REMARK Name = BDB008700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.557 0.906 -1.437 0.00 0.00 +0.163 A ATOM 2 N LIG 1 0.474 0.158 -0.985 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.683 0.770 -1.432 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.231 1.786 -2.249 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.026 2.586 -2.977 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.326 2.265 -2.826 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.862 1.313 -2.036 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -2.049 0.554 -1.278 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.123 1.881 -2.225 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.290 1.359 -1.287 0.00 0.00 +0.124 A ATOM 11 C LIG 1 3.951 1.564 -1.618 0.00 0.00 +0.077 A ATOM 12 C LIG 1 2.983 0.698 -1.121 0.00 0.00 +0.110 A ATOM 13 N LIG 1 3.294 -0.336 -0.310 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 4.596 -0.516 -0.005 0.00 0.00 +0.115 A ATOM 15 C LIG 1 5.621 0.296 -0.460 0.00 0.00 +0.065 A BRANCH 10 16 ATOM 16 O LIG 1 6.155 2.271 -1.821 0.00 0.00 -0.492 OA BRANCH 16 18 ATOM 17 C LIG 1 8.111 2.668 -0.441 0.00 0.00 +0.048 C ATOM 18 C LIG 1 7.559 2.042 -1.710 0.00 0.00 +0.225 C ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -3.269 3.089 -3.663 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -4.485 2.997 -3.675 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -2.583 3.975 -4.441 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -1.614 3.888 -4.274 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.562 -0.381 -0.393 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.069 -0.360 0.495 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -4.017 -0.479 -0.234 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.541 0.674 0.627 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.331 -1.810 0.477 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -3.945 -3.113 -0.281 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -5.396 -3.194 -0.785 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -5.801 -2.310 0.409 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 0.510 -1.150 -0.334 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 0.285 -1.108 1.163 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -0.470 -2.130 1.762 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -0.687 -2.148 3.143 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -0.131 -1.159 3.963 0.00 0.00 +0.055 A ATOM 36 C LIG 1 0.632 -0.143 3.371 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.843 -0.122 1.989 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -0.366 -1.179 5.454 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -1.527 -0.561 5.806 0.00 0.00 -0.166 F ATOM 40 F LIG 1 0.619 -0.560 6.162 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.448 -2.443 5.958 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 11