REMARK Name = BDB062692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.023 0.071 1.279 0.00 0.00 +0.149 C ATOM 2 C LIG 1 0.149 -0.153 0.015 0.00 0.00 +0.058 C ATOM 3 C LIG 1 -1.196 -0.766 0.569 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -0.587 -1.616 1.751 0.00 0.00 +0.067 C ATOM 5 N LIG 1 0.420 -0.740 2.368 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 0.011 -0.131 3.073 0.00 0.00 +0.123 HD ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.922 -1.730 -0.414 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -1.227 -2.723 -1.134 0.00 0.00 +0.129 A ATOM 9 F LIG 1 0.093 -2.883 -0.981 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -1.860 -3.605 -2.011 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -3.231 -3.531 -2.182 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -4.026 -4.610 -3.257 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -3.967 -2.595 -1.469 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.321 -1.715 -0.589 0.00 0.00 +0.008 A ENDBRANCH 3 7 BRANCH 2 15 ATOM 15 C LIG 1 0.072 0.991 -0.987 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -0.062 0.684 -2.354 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -0.104 1.692 -3.320 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.008 3.023 -2.933 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.055 4.269 -4.117 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 0.126 3.353 -1.588 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.157 2.344 -0.620 0.00 0.00 +0.005 A ENDBRANCH 2 15 BRANCH 1 24 ATOM 22 N LIG 1 3.133 0.458 0.107 0.00 0.00 -0.281 N ATOM 23 H LIG 1 2.602 1.212 -0.319 0.00 0.00 +0.155 HD ATOM 24 C LIG 1 2.500 -0.356 1.033 0.00 0.00 +0.235 C ATOM 25 O LIG 1 3.026 -1.302 1.614 0.00 0.00 -0.274 OA BRANCH 22 27 ATOM 26 C LIG 1 4.825 1.319 -1.367 0.00 0.00 +0.142 A ATOM 27 C LIG 1 4.452 0.370 -0.388 0.00 0.00 +0.076 A ATOM 28 C LIG 1 5.377 -0.589 0.029 0.00 0.00 +0.028 A ATOM 29 C LIG 1 6.663 -0.609 -0.517 0.00 0.00 +0.017 A ATOM 30 C LIG 1 7.035 0.330 -1.484 0.00 0.00 +0.062 A ATOM 31 C LIG 1 6.113 1.297 -1.909 0.00 0.00 +0.062 A BRANCH 26 33 ATOM 32 C LIG 1 4.127 3.114 -2.781 0.00 0.00 +0.277 C ATOM 33 O LIG 1 3.845 2.225 -1.707 0.00 0.00 -0.493 OA ENDBRANCH 26 33 BRANCH 30 34 ATOM 34 C LIG 1 8.413 0.265 -2.030 0.00 0.00 +0.337 C ATOM 35 O LIG 1 9.268 -0.543 -1.721 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 8.658 1.223 -2.943 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 9.588 1.056 -3.206 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 22 27 ENDBRANCH 1 24 BRANCH 3 38 ATOM 38 C LIG 1 -2.139 0.356 1.173 0.00 0.00 +0.095 C BRANCH 38 39 ATOM 39 N LIG 1 -2.685 1.329 0.221 0.00 0.00 -0.311 NA ATOM 40 H LIG 1 -3.012 0.880 -0.633 0.00 0.00 +0.122 HD BRANCH 39 41 ATOM 41 C LIG 1 -3.749 2.143 0.801 0.00 0.00 +0.116 C BRANCH 41 42 ATOM 42 C LIG 1 -4.396 3.012 -0.248 0.00 0.00 -0.031 A ATOM 43 C LIG 1 -3.658 3.988 -0.924 0.00 0.00 +0.024 A ATOM 44 C LIG 1 -4.288 4.757 -1.888 0.00 0.00 +0.111 A ATOM 45 N LIG 1 -5.593 4.630 -2.214 0.00 0.00 -0.263 NA ATOM 46 C LIG 1 -6.292 3.686 -1.550 0.00 0.00 +0.111 A ATOM 47 C LIG 1 -5.748 2.863 -0.575 0.00 0.00 +0.024 A ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 3 38 BRANCH 4 48 ATOM 48 C LIG 1 -1.607 -2.150 2.782 0.00 0.00 +0.025 C BRANCH 48 49 ATOM 49 C LIG 1 -1.137 -3.291 3.733 0.00 0.00 -0.036 C ATOM 50 C LIG 1 -2.313 -3.633 4.672 0.00 0.00 +0.010 C ATOM 51 C LIG 1 0.063 -2.879 4.600 0.00 0.00 +0.010 C ATOM 52 C LIG 1 -0.774 -4.558 2.938 0.00 0.00 +0.010 C ENDBRANCH 48 49 ENDBRANCH 4 48 TORSDOF 13