REMARK Name = BDB055998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.243 0.064 0.896 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.569 -1.339 1.245 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 -0.504 -1.902 0.395 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.222 -1.686 1.796 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.456 0.810 0.263 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -1.081 2.144 -0.083 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -0.713 2.157 -0.981 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -2.076 0.104 -0.960 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -3.325 0.815 -1.541 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -4.373 1.109 -0.455 0.00 0.00 +0.221 C ATOM 11 N LIG 1 -4.799 -0.010 0.238 0.00 0.00 -0.285 N ATOM 12 H LIG 1 -4.370 -0.892 -0.004 0.00 0.00 +0.155 HD ATOM 13 O LIG 1 -4.783 2.256 -0.298 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 C LIG 1 -5.753 -0.067 1.276 0.00 0.00 +0.034 A ATOM 15 C LIG 1 -6.453 1.043 1.760 0.00 0.00 +0.026 A ATOM 16 C LIG 1 -7.384 0.897 2.793 0.00 0.00 +0.040 A ATOM 17 C LIG 1 -7.615 -0.357 3.341 0.00 0.00 +0.124 A ATOM 18 F LIG 1 -8.507 -0.494 4.330 0.00 0.00 -0.205 F ATOM 19 C LIG 1 -6.930 -1.471 2.877 0.00 0.00 +0.040 A ATOM 20 C LIG 1 -5.999 -1.326 1.845 0.00 0.00 +0.026 A ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 22 ATOM 21 C LIG 1 -2.970 -0.315 -3.823 0.00 0.00 +0.008 C ATOM 22 C LIG 1 -3.973 0.023 -2.715 0.00 0.00 -0.005 C ATOM 23 C LIG 1 -5.141 0.805 -3.334 0.00 0.00 +0.008 C ENDBRANCH 9 22 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 24 ATOM 24 C LIG 1 1.050 0.132 0.021 0.00 0.00 +0.106 C BRANCH 24 25 ATOM 25 N LIG 1 2.137 -0.749 0.497 0.00 0.00 -0.286 NA ATOM 26 C LIG 1 3.155 -1.140 -0.521 0.00 0.00 +0.033 C ATOM 27 C LIG 1 3.328 -0.127 -1.682 0.00 0.00 +0.029 C ATOM 28 C LIG 1 2.690 -2.482 -1.116 0.00 0.00 +0.029 C ATOM 29 C LIG 1 4.559 -1.361 0.131 0.00 0.00 +0.135 C ATOM 30 N LIG 1 4.996 -0.155 0.833 0.00 0.00 -0.267 N ATOM 31 C LIG 1 4.031 0.506 1.609 0.00 0.00 +0.234 C ATOM 32 O LIG 1 4.190 1.577 2.192 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 2.732 -0.290 1.775 0.00 0.00 +0.181 C BRANCH 30 34 ATOM 34 C LIG 1 6.303 0.382 0.593 0.00 0.00 +0.055 A ATOM 35 C LIG 1 7.467 -0.410 0.503 0.00 0.00 +0.062 A ATOM 36 CL LIG 1 7.499 -2.105 0.871 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 8.710 0.172 0.211 0.00 0.00 +0.022 A ATOM 38 C LIG 1 8.820 1.546 0.017 0.00 0.00 +0.002 A ATOM 39 C LIG 1 7.689 2.345 0.126 0.00 0.00 +0.002 A ATOM 40 C LIG 1 6.448 1.770 0.415 0.00 0.00 +0.025 A ENDBRANCH 30 34 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11