REMARK Name = BDB061096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.188 0.833 -0.749 0.00 0.00 -0.292 N ATOM 2 C LIG 1 -0.988 1.413 -1.170 0.00 0.00 +0.243 C ATOM 3 O LIG 1 -0.340 2.163 -0.439 0.00 0.00 -0.273 OA ATOM 4 C LIG 1 -0.468 0.992 -2.565 0.00 0.00 +0.217 C ATOM 5 C LIG 1 0.085 -0.445 -2.516 0.00 0.00 +0.148 C ATOM 6 N LIG 1 1.466 -0.164 -2.116 0.00 0.00 -0.254 N ATOM 7 C LIG 1 1.713 1.117 -2.529 0.00 0.00 +0.186 C ATOM 8 C LIG 1 2.094 -0.959 -1.187 0.00 0.00 +0.189 C ATOM 9 N LIG 1 1.518 -1.906 -0.504 0.00 0.00 -0.226 NA ATOM 10 C LIG 1 0.191 -2.136 -0.736 0.00 0.00 +0.120 C ATOM 11 C LIG 1 -0.547 -1.505 -1.665 0.00 0.00 +0.003 C ATOM 12 C LIG 1 -1.923 -1.966 -1.948 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -3.087 -1.178 -1.950 0.00 0.00 -0.019 A ATOM 14 C LIG 1 -4.315 -1.802 -2.269 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -4.379 -3.167 -2.555 0.00 0.00 +0.144 A ATOM 16 N LIG 1 -3.259 -3.930 -2.564 0.00 0.00 -0.250 NA ATOM 17 C LIG 1 -2.086 -3.324 -2.266 0.00 0.00 +0.120 A ATOM 18 N LIG 1 0.721 1.856 -2.941 0.00 0.00 -0.261 NA ATOM 19 C LIG 1 -3.154 0.312 -1.703 0.00 0.00 +0.144 C ENDROOT BRANCH 1 26 ATOM 20 C LIG 1 -1.125 0.016 4.100 0.00 0.00 +0.038 C ATOM 21 C LIG 1 -2.164 0.467 3.080 0.00 0.00 +0.117 C ATOM 22 O LIG 1 -2.523 1.813 3.396 0.00 0.00 -0.374 OA ATOM 23 C LIG 1 -3.485 2.415 2.526 0.00 0.00 +0.117 C ATOM 24 C LIG 1 -4.880 1.839 2.758 0.00 0.00 +0.038 C ATOM 25 C LIG 1 -3.036 2.352 1.064 0.00 0.00 +0.054 C ATOM 26 C LIG 1 -2.626 0.933 0.661 0.00 0.00 +0.081 C ATOM 27 C LIG 1 -1.611 0.365 1.660 0.00 0.00 +0.054 C ENDBRANCH 1 26 BRANCH 15 28 ATOM 28 C LIG 1 -5.726 -3.793 -2.902 0.00 0.00 +0.434 C ATOM 29 F LIG 1 -6.117 -3.505 -4.177 0.00 0.00 -0.164 F ATOM 30 F LIG 1 -5.762 -5.150 -2.791 0.00 0.00 -0.164 F ATOM 31 F LIG 1 -6.732 -3.331 -2.101 0.00 0.00 -0.164 F ENDBRANCH 15 28 BRANCH 8 32 ATOM 32 N LIG 1 3.404 -0.633 -0.966 0.00 0.00 -0.312 N ATOM 33 H LIG 1 3.917 -0.321 -1.779 0.00 0.00 +0.149 HD BRANCH 32 34 ATOM 34 C LIG 1 4.229 -1.351 -0.013 0.00 0.00 +0.142 C BRANCH 34 35 ATOM 35 C LIG 1 5.404 -0.497 0.367 0.00 0.00 +0.012 A ATOM 36 C LIG 1 5.252 0.723 1.022 0.00 0.00 +0.005 A ATOM 37 C LIG 1 4.018 1.452 1.409 0.00 0.00 +0.080 C ATOM 38 C LIG 1 4.635 2.516 2.317 0.00 0.00 +0.234 C ATOM 39 O LIG 1 6.032 2.681 1.972 0.00 0.00 -0.491 OA ATOM 40 C LIG 1 6.354 1.503 1.352 0.00 0.00 +0.124 A ATOM 41 C LIG 1 7.644 1.117 1.052 0.00 0.00 +0.049 A ATOM 42 C LIG 1 7.823 -0.107 0.406 0.00 0.00 +0.042 A ATOM 43 C LIG 1 6.713 -0.897 0.073 0.00 0.00 +0.129 A ATOM 44 F LIG 1 6.928 -2.061 -0.556 0.00 0.00 -0.205 F ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 8 32 TORSDOF 5