REMARK Name = BDB025747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.342 1.113 -0.243 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.018 0.744 -0.360 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -2.014 1.718 -0.466 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -1.688 3.088 -0.467 0.00 0.00 +0.019 A ATOM 5 C LIG 1 -0.330 3.430 -0.349 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.042 4.720 -0.354 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.673 2.468 -0.236 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 4.676 -0.002 -0.969 0.00 0.00 +0.026 C ATOM 9 C LIG 1 3.442 -0.909 -1.092 0.00 0.00 +0.071 C ATOM 10 N LIG 1 3.286 -1.856 0.025 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 4.319 -2.871 0.127 0.00 0.00 +0.105 C ATOM 12 C LIG 1 2.827 -1.255 1.299 0.00 0.00 +0.071 C ATOM 13 C LIG 1 3.911 -1.074 2.370 0.00 0.00 +0.026 C ATOM 14 C LIG 1 2.059 0.094 1.127 0.00 0.00 +0.123 C ATOM 15 N LIG 1 1.303 0.084 -0.137 0.00 0.00 -0.325 N ATOM 16 C LIG 1 2.153 -0.057 -1.345 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 -2.743 4.115 -0.583 0.00 0.00 -0.011 A ATOM 18 C LIG 1 -2.765 5.239 0.255 0.00 0.00 +0.047 A ATOM 19 C LIG 1 -3.779 6.178 0.106 0.00 0.00 +0.141 A ATOM 20 N LIG 1 -4.768 6.072 -0.812 0.00 0.00 -0.245 NA ATOM 21 C LIG 1 -4.739 4.986 -1.610 0.00 0.00 +0.113 A ATOM 22 C LIG 1 -3.766 4.001 -1.534 0.00 0.00 +0.028 A BRANCH 19 23 ATOM 23 C LIG 1 -3.825 7.340 0.951 0.00 0.00 +0.119 C ATOM 24 N LIG 1 -3.827 8.266 1.655 0.00 0.00 -0.189 NA ENDBRANCH 19 23 ENDBRANCH 4 17 BRANCH 2 25 ATOM 25 N LIG 1 -1.261 -0.645 -0.339 0.00 0.00 -0.280 N ATOM 26 H LIG 1 -0.396 -1.173 -0.216 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 -2.454 -1.304 -0.478 0.00 0.00 +0.250 C ATOM 28 O LIG 1 -3.551 -0.817 -0.716 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 -2.300 -2.783 -0.373 0.00 0.00 +0.065 A ATOM 30 C LIG 1 -1.894 -3.477 0.846 0.00 0.00 +0.073 A ATOM 31 C LIG 1 -1.784 -4.821 0.830 0.00 0.00 +0.083 A ATOM 32 C LIG 1 -2.072 -5.592 -0.405 0.00 0.00 +0.249 A ATOM 33 O LIG 1 -1.960 -6.810 -0.432 0.00 0.00 -0.268 OA ATOM 34 N LIG 1 -2.470 -4.851 -1.489 0.00 0.00 -0.328 N ATOM 35 H LIG 1 -2.684 -5.378 -2.329 0.00 0.00 +0.168 HD ATOM 36 C LIG 1 -2.588 -3.483 -1.482 0.00 0.00 +0.099 A BRANCH 30 37 ATOM 37 C LIG 1 -1.655 -2.681 2.092 0.00 0.00 +0.418 C ATOM 38 F LIG 1 -2.671 -1.828 2.368 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -0.519 -1.945 2.006 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.510 -3.473 3.187 0.00 0.00 -0.166 F ENDBRANCH 30 37 ENDBRANCH 27 29 ENDBRANCH 2 25 TORSDOF 6