REMARK Name = BDB062651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.268 0.757 -0.312 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -4.014 1.244 0.814 0.00 0.00 +0.010 A ATOM 3 C LIG 1 -3.160 2.063 1.551 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -3.552 2.723 2.723 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -4.859 2.519 3.170 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.733 1.683 2.486 0.00 0.00 +0.021 A ATOM 7 CL LIG 1 -5.389 3.308 4.607 0.00 0.00 -0.083 Cl ATOM 8 N LIG 1 -1.952 2.067 0.903 0.00 0.00 -0.350 N ATOM 9 H LIG 1 -1.162 2.633 1.182 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 -5.318 1.034 1.316 0.00 0.00 +0.012 A ATOM 11 C LIG 1 -1.984 1.281 -0.230 0.00 0.00 +0.112 A ENDROOT BRANCH 1 13 ATOM 12 N LIG 1 -3.226 -1.319 -1.995 0.00 0.00 -0.322 N ATOM 13 C LIG 1 -3.826 -0.197 -1.440 0.00 0.00 +0.080 A ATOM 14 C LIG 1 -5.071 -0.133 -2.056 0.00 0.00 +0.097 A ATOM 15 N LIG 1 -5.259 -1.202 -2.899 0.00 0.00 -0.235 NA ATOM 16 C LIG 1 -4.143 -1.884 -2.846 0.00 0.00 +0.201 A BRANCH 14 17 ATOM 17 C LIG 1 -6.078 0.912 -1.957 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -7.431 0.556 -1.878 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -8.420 1.538 -1.787 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -8.065 2.885 -1.789 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.724 3.252 -1.895 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -5.735 2.270 -1.988 0.00 0.00 +0.010 A ENDBRANCH 14 17 BRANCH 12 24 ATOM 23 C LIG 1 -2.220 -2.726 -0.219 0.00 0.00 +0.036 C ATOM 24 C LIG 1 -1.998 -1.991 -1.547 0.00 0.00 +0.117 C BRANCH 24 25 ATOM 25 C LIG 1 -1.290 -2.750 -2.675 0.00 0.00 -0.007 A ATOM 26 C LIG 1 -1.396 -4.125 -2.960 0.00 0.00 +0.047 A ATOM 27 CL LIG 1 -2.429 -5.205 -2.096 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 -0.676 -4.700 -4.018 0.00 0.00 +0.040 A ATOM 29 C LIG 1 0.148 -3.916 -4.817 0.00 0.00 +0.042 A ATOM 30 CL LIG 1 1.027 -4.633 -6.109 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 0.254 -2.554 -4.581 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -0.462 -1.982 -3.527 0.00 0.00 +0.008 A ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 1 13 BRANCH 11 33 ATOM 33 C LIG 1 -0.879 1.225 -1.163 0.00 0.00 +0.265 C ATOM 34 N LIG 1 0.344 1.127 -0.536 0.00 0.00 -0.279 N ATOM 35 H LIG 1 0.375 1.009 0.472 0.00 0.00 +0.155 HD ATOM 36 O LIG 1 -1.047 1.222 -2.376 0.00 0.00 -0.268 OA BRANCH 34 37 ATOM 37 C LIG 1 1.626 0.997 -1.113 0.00 0.00 +0.056 A ATOM 38 C LIG 1 2.681 0.772 -0.190 0.00 0.00 +0.051 A ATOM 39 C LIG 1 3.980 0.617 -0.683 0.00 0.00 +0.026 A ATOM 40 C LIG 1 4.233 0.683 -2.055 0.00 0.00 +0.017 A ATOM 41 C LIG 1 3.187 0.907 -2.957 0.00 0.00 +0.061 A ATOM 42 C LIG 1 1.881 1.074 -2.483 0.00 0.00 +0.040 A BRANCH 38 43 ATOM 43 N LIG 1 2.364 0.700 1.180 0.00 0.00 -0.328 N ATOM 44 C LIG 1 2.365 -0.652 1.762 0.00 0.00 +0.107 C ATOM 45 C LIG 1 3.693 -1.005 2.422 0.00 0.00 +0.041 C ATOM 46 C LIG 1 4.111 0.091 3.410 0.00 0.00 +0.082 C ATOM 47 C LIG 1 4.200 1.446 2.698 0.00 0.00 +0.041 C ATOM 48 C LIG 1 2.873 1.788 2.029 0.00 0.00 +0.107 C BRANCH 46 49 ATOM 49 N LIG 1 5.328 -0.285 4.158 0.00 0.00 -0.264 N ATOM 50 C LIG 1 5.146 -1.085 5.291 0.00 0.00 +0.403 C ATOM 51 O LIG 1 4.036 -1.329 5.757 0.00 0.00 -0.226 OA ATOM 52 O LIG 1 6.255 -1.592 5.897 0.00 0.00 -0.450 OA ATOM 53 C LIG 1 7.562 -1.516 5.318 0.00 0.00 +0.235 C ATOM 54 C LIG 1 7.742 -0.256 4.515 0.00 0.00 +0.060 C ATOM 55 C LIG 1 6.624 -0.216 3.503 0.00 0.00 +0.115 C ENDBRANCH 46 49 ENDBRANCH 38 43 BRANCH 41 56 ATOM 56 C LIG 1 3.513 0.958 -4.403 0.00 0.00 +0.337 C ATOM 57 O LIG 1 4.634 0.953 -4.876 0.00 0.00 -0.245 OA BRANCH 56 58 ATOM 58 O LIG 1 2.420 0.992 -5.184 0.00 0.00 -0.477 OA ATOM 59 H LIG 1 2.774 1.034 -6.097 0.00 0.00 +0.295 HD ENDBRANCH 56 58 ENDBRANCH 41 56 ENDBRANCH 34 37 ENDBRANCH 11 33 TORSDOF 10