REMARK Name = BDB037623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.154 -1.287 -0.914 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.868 -0.595 -0.247 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.686 0.629 0.380 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.966 1.053 0.833 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.878 0.121 0.514 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.656 1.285 0.485 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.697 0.134 0.491 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.192 -0.905 -0.042 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.471 -0.810 -0.715 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.428 -1.171 -1.410 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.289 2.321 1.535 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.618 2.668 1.747 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.805 1.974 1.339 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.963 2.935 1.430 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.406 4.259 1.889 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -5.574 2.337 0.105 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -3.966 3.954 2.374 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.396 3.087 1.906 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -3.922 3.862 3.849 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -3.926 3.806 5.012 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.935 -2.159 -0.125 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -3.556 -2.395 -1.504 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -4.272 -3.734 -1.542 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -3.398 -4.773 -1.104 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -3.046 -4.635 0.272 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -2.222 -3.374 0.483 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.092 0.575 0.496 0.00 0.00 -0.303 N ATOM 28 H LIG 1 3.651 0.267 -0.296 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 3.719 0.964 1.655 0.00 0.00 +0.218 C ATOM 30 O LIG 1 3.104 1.126 2.707 0.00 0.00 -0.275 OA BRANCH 29 31 ATOM 31 C LIG 1 5.207 1.263 1.548 0.00 0.00 +0.131 C BRANCH 31 32 ATOM 32 C LIG 1 5.969 0.388 0.578 0.00 0.00 -0.038 A ATOM 33 C LIG 1 6.097 -0.991 0.813 0.00 0.00 +0.016 A ATOM 34 C LIG 1 6.763 -1.819 -0.104 0.00 0.00 +0.055 A ATOM 35 C LIG 1 7.326 -1.244 -1.253 0.00 0.00 +0.012 A ATOM 36 C LIG 1 7.217 0.127 -1.486 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.540 0.939 -0.577 0.00 0.00 +0.004 A BRANCH 34 38 ATOM 38 C LIG 1 6.904 -3.301 0.156 0.00 0.00 +0.417 C ATOM 39 F LIG 1 5.890 -3.811 0.910 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.055 -3.605 0.820 0.00 0.00 -0.166 F ATOM 41 F LIG 1 6.924 -4.045 -0.987 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 42 ATOM 42 C LIG 1 1.002 2.345 -0.553 0.00 0.00 -0.001 C ATOM 43 C LIG 1 0.697 2.196 -2.026 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -0.022 3.239 -1.216 0.00 0.00 +0.004 C ENDBRANCH 6 42 BRANCH 1 46 ATOM 45 C LIG 1 -0.227 -1.481 -3.354 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -0.024 -2.210 -2.033 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 9