REMARK Name = BDB029335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.794 0.048 -0.856 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.291 -0.117 -1.725 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.393 0.055 -2.925 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.423 -0.584 -0.914 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.712 -0.879 -1.320 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.625 -1.303 -0.346 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.200 -1.430 1.000 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.884 -1.127 1.396 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.005 -0.698 0.406 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.432 -0.302 0.511 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.426 1.040 -0.514 0.00 0.00 -0.039 A ATOM 12 C LIG 1 -3.113 0.587 -0.234 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -2.095 0.508 -1.204 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.413 0.895 -2.506 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.695 1.342 -2.827 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.681 1.410 -1.846 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -5.582 1.089 0.625 0.00 0.00 +0.005 C ATOM 18 C LIG 1 -6.571 2.319 0.605 0.00 0.00 +0.030 C ATOM 19 C LIG 1 -5.596 3.050 1.555 0.00 0.00 +0.093 C ATOM 20 C LIG 1 -5.143 1.648 2.032 0.00 0.00 +0.030 C BRANCH 19 21 ATOM 21 C LIG 1 -6.200 3.887 2.566 0.00 0.00 +0.066 C ATOM 22 N LIG 1 -6.674 4.553 3.389 0.00 0.00 -0.196 NA ENDBRANCH 19 21 BRANCH 17 23 ATOM 23 C LIG 1 -6.276 -0.286 0.728 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 -5.594 -2.505 -1.370 0.00 0.00 +0.151 C ATOM 25 N LIG 1 -6.710 -1.600 -1.412 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -7.041 -0.626 -0.504 0.00 0.00 +0.134 A ATOM 27 N LIG 1 -8.141 -0.028 -0.918 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 -8.523 -0.602 -2.106 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -7.655 -1.544 -2.389 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 1.439 -1.247 2.828 0.00 0.00 +0.418 C ATOM 31 F LIG 1 0.329 -2.029 2.953 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.371 -1.781 3.659 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.096 -0.041 3.360 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 5.051 -1.649 -0.734 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 6.057 -0.958 0.097 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 7.355 -1.658 -0.021 0.00 0.00 +0.160 C ATOM 37 C LIG 1 8.574 -1.149 0.773 0.00 0.00 +0.261 C ATOM 38 F LIG 1 9.587 -2.047 0.571 0.00 0.00 -0.204 F ATOM 39 F LIG 1 8.328 -1.166 2.107 0.00 0.00 -0.204 F ATOM 40 C LIG 1 9.087 0.213 0.347 0.00 0.00 +0.077 C ATOM 41 C LIG 1 8.289 1.409 0.846 0.00 0.00 +0.007 C ATOM 42 C LIG 1 6.773 1.267 0.909 0.00 0.00 +0.016 C ATOM 43 C LIG 1 6.136 0.472 -0.230 0.00 0.00 +0.085 C ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8