REMARK Name = BDB037796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.688 2.411 0.432 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.252 1.170 -0.068 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -2.085 0.123 -0.402 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.239 -1.002 -0.588 0.00 0.00 +0.153 A ATOM 5 N LIG 1 0.041 -0.668 -0.341 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -3.566 0.254 -0.444 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -3.931 1.750 -0.529 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.038 0.694 -0.277 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -3.089 2.613 0.449 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.626 3.444 1.191 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.666 -2.354 -0.989 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -1.067 -3.448 -0.392 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -1.459 -4.803 -0.772 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -0.377 -5.680 -0.131 0.00 0.00 +0.039 C ATOM 15 C LIG 1 0.022 -4.892 1.115 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -0.042 -3.446 0.640 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -2.558 -2.504 -1.825 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -2.803 -5.168 -0.269 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -3.846 -5.473 0.142 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 -4.085 -0.513 0.772 0.00 0.00 -0.037 A ATOM 21 C LIG 1 -4.755 -1.736 0.563 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -5.233 -2.491 1.636 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -5.056 -2.027 2.930 0.00 0.00 +0.123 A ATOM 24 F LIG 1 -5.512 -2.748 3.963 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -4.412 -0.823 3.169 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -3.922 -0.071 2.098 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 1.235 1.400 -0.570 0.00 0.00 +0.071 A ATOM 28 C LIG 1 2.476 0.784 -0.346 0.00 0.00 +0.073 A ATOM 29 C LIG 1 3.652 1.469 -0.654 0.00 0.00 +0.123 A ATOM 30 C LIG 1 3.595 2.732 -1.238 0.00 0.00 +0.046 A ATOM 31 C LIG 1 2.363 3.331 -1.498 0.00 0.00 +0.006 A ATOM 32 C LIG 1 1.182 2.667 -1.164 0.00 0.00 +0.028 A BRANCH 29 33 ATOM 33 O LIG 1 4.903 0.955 -0.455 0.00 0.00 -0.491 OA BRANCH 33 34 ATOM 34 C LIG 1 5.082 0.339 0.828 0.00 0.00 +0.244 C BRANCH 34 35 ATOM 35 C LIG 1 6.580 0.384 1.189 0.00 0.00 +0.125 C BRANCH 35 36 ATOM 36 N LIG 1 7.370 -0.807 0.794 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 8.769 -0.625 1.228 0.00 0.00 +0.085 C ATOM 38 C LIG 1 9.612 -1.864 0.930 0.00 0.00 +0.027 C ATOM 39 C LIG 1 9.530 -2.201 -0.559 0.00 0.00 +0.020 C ATOM 40 C LIG 1 10.460 -3.358 -0.972 0.00 0.00 +0.169 C ATOM 41 O LIG 1 11.418 -2.428 -1.538 0.00 0.00 -0.379 OA ATOM 42 C LIG 1 10.434 -1.364 -1.490 0.00 0.00 +0.169 C ATOM 43 C LIG 1 8.080 -2.341 -1.009 0.00 0.00 +0.027 C ATOM 44 C LIG 1 7.301 -1.070 -0.654 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 8 27 BRANCH 7 45 ATOM 45 N LIG 1 -5.360 1.991 -0.325 0.00 0.00 -0.299 N ATOM 46 H LIG 1 -5.719 1.829 0.608 0.00 0.00 +0.150 HD ATOM 47 C LIG 1 -6.131 2.646 -1.256 0.00 0.00 +0.245 C ATOM 48 O LIG 1 -5.745 2.912 -2.388 0.00 0.00 -0.270 OA BRANCH 47 49 ATOM 49 C LIG 1 -7.515 2.992 -0.836 0.00 0.00 +0.037 A ATOM 50 C LIG 1 -8.527 2.976 -1.804 0.00 0.00 +0.025 A ATOM 51 C LIG 1 -9.854 3.281 -1.457 0.00 0.00 +0.056 A ATOM 52 C LIG 1 -10.148 3.600 -0.122 0.00 0.00 +0.012 A ATOM 53 C LIG 1 -9.137 3.635 0.842 0.00 0.00 +0.001 A ATOM 54 C LIG 1 -7.820 3.339 0.486 0.00 0.00 +0.013 A BRANCH 51 55 ATOM 55 C LIG 1 -10.943 3.230 -2.502 0.00 0.00 +0.417 C ATOM 56 F LIG 1 -12.081 3.879 -2.124 0.00 0.00 -0.166 F ATOM 57 F LIG 1 -10.573 3.792 -3.686 0.00 0.00 -0.166 F ATOM 58 F LIG 1 -11.320 1.954 -2.794 0.00 0.00 -0.166 F ENDBRANCH 51 55 ENDBRANCH 47 49 ENDBRANCH 7 45 BRANCH 1 60 ATOM 59 C LIG 1 -0.826 4.703 0.958 0.00 0.00 +0.025 C ATOM 60 C LIG 1 -0.890 3.232 1.352 0.00 0.00 +0.112 C ENDBRANCH 1 60 TORSDOF 12