REMARK Name = BDB037806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.089 -1.899 0.257 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.896 -0.900 0.335 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.722 0.394 -0.125 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.920 1.099 0.164 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.801 0.265 0.737 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.549 0.837 -0.780 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.684 0.023 -0.119 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.184 -0.935 0.824 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.368 -1.495 -0.197 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.213 -2.301 -0.601 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.198 2.534 -0.077 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.494 3.023 0.056 0.00 0.00 -0.273 N ATOM 13 C LIG 1 -3.731 4.461 -0.013 0.00 0.00 +0.187 C ATOM 14 C LIG 1 -5.210 4.602 -0.329 0.00 0.00 +0.113 C ATOM 15 C LIG 1 -5.749 3.324 0.243 0.00 0.00 +0.153 C ATOM 16 O LIG 1 -6.942 3.139 0.457 0.00 0.00 -0.296 OA ATOM 17 C LIG 1 -4.680 2.278 0.455 0.00 0.00 +0.183 C ATOM 18 O LIG 1 -1.296 3.308 -0.403 0.00 0.00 -0.268 OA BRANCH 13 19 ATOM 19 C LIG 1 -3.399 5.131 1.266 0.00 0.00 +0.086 C ATOM 20 N LIG 1 -3.175 5.655 2.277 0.00 0.00 -0.195 NA ENDBRANCH 13 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.912 -2.011 1.491 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -2.551 -2.079 2.979 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -3.321 -3.205 3.651 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -4.724 -3.047 3.458 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -5.101 -3.072 2.083 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.441 -1.927 1.330 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.003 0.295 -0.699 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.146 -0.084 -1.627 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.118 0.350 0.112 0.00 0.00 +0.245 C ATOM 30 O LIG 1 4.067 0.373 1.336 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.437 0.352 -0.581 0.00 0.00 +0.037 A ATOM 32 C LIG 1 6.553 -0.140 0.109 0.00 0.00 +0.025 A ATOM 33 C LIG 1 7.819 -0.161 -0.498 0.00 0.00 +0.056 A ATOM 34 C LIG 1 7.953 0.343 -1.801 0.00 0.00 +0.012 A ATOM 35 C LIG 1 6.846 0.848 -2.486 0.00 0.00 +0.001 A ATOM 36 C LIG 1 5.590 0.856 -1.878 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 C LIG 1 9.021 -0.677 0.254 0.00 0.00 +0.417 C ATOM 38 F LIG 1 9.650 0.303 0.959 0.00 0.00 -0.166 F ATOM 39 F LIG 1 8.715 -1.652 1.153 0.00 0.00 -0.166 F ATOM 40 F LIG 1 9.969 -1.214 -0.565 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 0.515 0.645 -2.292 0.00 0.00 -0.001 C ATOM 42 C LIG 1 -0.127 1.679 -3.185 0.00 0.00 +0.004 C ATOM 43 C LIG 1 1.364 1.504 -3.198 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 45 ATOM 44 C LIG 1 -0.720 -3.954 -0.855 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.114 -3.336 0.396 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8