REMARK Name = BDB027269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.977 0.749 0.957 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -2.372 0.605 0.905 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -3.154 1.669 0.417 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.544 2.847 -0.015 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -1.200 2.994 0.016 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.465 1.963 0.500 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.298 4.003 -0.543 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -2.734 4.827 -1.537 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -3.432 5.920 -2.044 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -2.866 6.678 -2.994 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -4.701 6.222 -1.574 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -5.373 7.273 -2.062 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.285 5.437 -0.589 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.587 4.337 -0.076 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 2.255 -1.004 1.259 0.00 0.00 +0.110 C ATOM 16 C LIG 1 0.874 -0.831 0.561 0.00 0.00 +0.136 C ATOM 17 N LIG 1 -0.178 -0.277 1.448 0.00 0.00 -0.326 N ATOM 18 C LIG 1 0.096 -0.243 2.889 0.00 0.00 +0.105 C ATOM 19 C LIG 1 1.432 0.435 3.208 0.00 0.00 +0.021 C ATOM 20 C LIG 1 2.521 0.217 2.144 0.00 0.00 +0.034 C BRANCH 15 24 ATOM 21 C LIG 1 3.616 -2.024 -2.838 0.00 0.00 +0.028 C ATOM 22 C LIG 1 4.305 -0.896 -2.077 0.00 0.00 +0.073 C ATOM 23 N LIG 1 3.568 -0.450 -0.889 0.00 0.00 -0.297 N ATOM 24 C LIG 1 3.340 -1.320 0.160 0.00 0.00 +0.237 C ATOM 25 O LIG 1 3.930 -2.409 0.197 0.00 0.00 -0.274 OA ATOM 26 C LIG 1 3.595 1.004 -0.797 0.00 0.00 +0.108 C ATOM 27 C LIG 1 4.518 1.469 -1.916 0.00 0.00 +0.021 C ATOM 28 C LIG 1 4.402 0.361 -2.945 0.00 0.00 +0.024 C ENDBRANCH 15 24 BRANCH 15 29 ATOM 29 N LIG 1 2.241 -2.192 2.187 0.00 0.00 -0.316 NA ATOM 30 H LIG 1 3.220 -2.427 2.382 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 1.922 -2.999 1.643 0.00 0.00 +0.119 HD ENDBRANCH 15 29 ENDBRANCH 1 17 BRANCH 2 32 ATOM 32 C LIG 1 -3.054 -0.670 1.351 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 -2.696 -1.821 0.541 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -2.295 -3.039 1.018 0.00 0.00 +0.166 A ATOM 35 C LIG 1 -2.065 -3.805 -0.114 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -1.609 -5.117 0.095 0.00 0.00 +0.147 A ATOM 37 N LIG 1 -1.403 -5.536 1.364 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 -1.682 -4.682 2.373 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -2.335 -3.083 -1.261 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 -2.142 -3.417 2.299 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -2.725 -1.902 -0.827 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 -1.333 -6.000 -0.941 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -1.173 -5.538 -1.829 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -0.683 -6.722 -0.660 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 7