REMARK Name = BDB041713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.477 0.229 -0.517 0.00 0.00 +0.085 C ATOM 2 C LIG 1 0.252 -1.128 -0.440 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -0.392 -2.085 0.604 0.00 0.00 +0.242 C ATOM 4 O LIG 1 0.332 -2.808 1.302 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -1.790 -2.183 0.637 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.517 -1.100 0.130 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.888 -0.834 0.168 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -4.209 0.091 -0.778 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -3.048 0.689 -1.050 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.954 -0.004 -0.497 0.00 0.00 +0.022 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 0.076 2.480 -1.639 0.00 0.00 +0.041 A ATOM 12 C LIG 1 -0.186 1.092 -1.741 0.00 0.00 -0.016 A ATOM 13 C LIG 1 -0.304 0.536 -3.035 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -0.191 1.323 -4.182 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.026 2.688 -4.066 0.00 0.00 +0.002 A ATOM 16 C LIG 1 0.155 3.263 -2.803 0.00 0.00 +0.024 A BRANCH 11 18 ATOM 17 C LIG 1 -0.369 4.305 -0.064 0.00 0.00 +0.295 C ATOM 18 N LIG 1 0.295 3.114 -0.379 0.00 0.00 -0.264 N ATOM 19 C LIG 1 1.490 2.709 0.356 0.00 0.00 +0.139 C ATOM 20 O LIG 1 -1.293 4.792 -0.706 0.00 0.00 -0.260 OA BRANCH 17 23 ATOM 21 C LIG 1 0.757 6.319 3.347 0.00 0.00 +0.106 C ATOM 22 C LIG 1 0.369 5.592 2.139 0.00 0.00 -0.096 C ATOM 23 C LIG 1 0.040 5.005 1.142 0.00 0.00 -0.008 C ENDBRANCH 17 23 ENDBRANCH 11 18 ENDBRANCH 1 12 BRANCH 7 24 ATOM 24 C LIG 1 -4.880 -1.203 1.120 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -4.532 -1.531 2.438 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -5.527 -1.853 3.364 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -6.869 -1.829 2.987 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.223 -1.468 1.688 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -6.233 -1.143 0.758 0.00 0.00 +0.028 A ENDBRANCH 7 24 BRANCH 2 30 ATOM 30 N LIG 1 1.672 -1.002 -0.063 0.00 0.00 -0.299 N ATOM 31 H LIG 1 1.909 -1.458 0.815 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 2.661 -0.964 -1.021 0.00 0.00 +0.245 C ATOM 33 O LIG 1 2.432 -0.901 -2.222 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 4.068 -1.043 -0.531 0.00 0.00 +0.037 A ATOM 35 C LIG 1 5.064 -1.438 -1.435 0.00 0.00 +0.025 A ATOM 36 C LIG 1 6.408 -1.521 -1.035 0.00 0.00 +0.056 A ATOM 37 C LIG 1 6.739 -1.208 0.292 0.00 0.00 +0.012 A ATOM 38 C LIG 1 5.754 -0.801 1.192 0.00 0.00 +0.001 A ATOM 39 C LIG 1 4.421 -0.713 0.783 0.00 0.00 +0.013 A BRANCH 36 40 ATOM 40 C LIG 1 7.467 -1.975 -2.010 0.00 0.00 +0.417 C ATOM 41 F LIG 1 7.531 -3.331 -2.107 0.00 0.00 -0.166 F ATOM 42 F LIG 1 7.259 -1.516 -3.275 0.00 0.00 -0.166 F ATOM 43 F LIG 1 8.720 -1.565 -1.669 0.00 0.00 -0.166 F ENDBRANCH 36 40 ENDBRANCH 32 34 ENDBRANCH 2 30 BRANCH 5 44 ATOM 44 C LIG 1 -2.350 -3.458 1.090 0.00 0.00 +0.112 C ATOM 45 C LIG 1 -2.029 -4.600 0.130 0.00 0.00 +0.025 C ENDBRANCH 5 44 TORSDOF 8