REMARK Name = BDB030673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.178 0.403 0.094 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -1.812 -0.820 0.440 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -1.019 -1.846 0.954 0.00 0.00 +0.065 A ATOM 4 C LIG 1 0.360 -1.682 1.101 0.00 0.00 +0.151 A ATOM 5 F LIG 1 1.044 -2.725 1.591 0.00 0.00 -0.203 F ATOM 6 C LIG 1 0.988 -0.490 0.744 0.00 0.00 +0.104 A ATOM 7 C LIG 1 0.205 0.560 0.236 0.00 0.00 +0.056 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -3.196 -0.942 0.235 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -3.588 -1.345 -1.130 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -3.744 -2.885 -1.272 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -4.141 -3.173 -2.729 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -4.728 -3.434 -0.289 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -4.869 -4.888 -0.430 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -4.316 -3.063 1.100 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -5.376 -3.458 2.142 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -4.036 -1.540 1.286 0.00 0.00 +0.123 C ENDBRANCH 2 8 BRANCH 6 17 ATOM 17 N LIG 1 2.388 -0.314 0.884 0.00 0.00 -0.216 N ATOM 18 N LIG 1 2.993 0.849 0.522 0.00 0.00 -0.060 NA ATOM 19 N LIG 1 4.293 0.747 0.754 0.00 0.00 -0.124 NA ATOM 20 C LIG 1 4.535 -0.497 1.272 0.00 0.00 +0.167 A ATOM 21 C LIG 1 3.343 -1.182 1.359 0.00 0.00 +0.149 A BRANCH 20 22 ATOM 22 C LIG 1 5.860 -0.968 1.644 0.00 0.00 +0.266 C ATOM 23 N LIG 1 6.851 -0.027 1.455 0.00 0.00 -0.307 N ATOM 24 H LIG 1 6.573 0.833 0.990 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 6.069 -2.098 2.072 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 8.263 -0.332 1.633 0.00 0.00 +0.078 C ATOM 27 C LIG 1 9.046 0.946 1.950 0.00 0.00 +0.050 C ATOM 28 C LIG 1 10.503 0.775 1.557 0.00 0.00 +0.161 C ATOM 29 O LIG 1 10.672 0.548 0.158 0.00 0.00 -0.380 OA ATOM 30 C LIG 1 9.580 -0.099 -0.495 0.00 0.00 +0.161 C ATOM 31 C LIG 1 8.840 -1.067 0.414 0.00 0.00 +0.050 C ENDBRANCH 23 26 ENDBRANCH 20 22 ENDBRANCH 6 17 BRANCH 1 33 ATOM 32 C LIG 1 -1.739 2.710 -0.735 0.00 0.00 +0.250 C ATOM 33 N LIG 1 -2.042 1.426 -0.351 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -3.020 1.144 -0.303 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -0.621 3.201 -0.829 0.00 0.00 -0.270 OA BRANCH 32 40 ATOM 36 C LIG 1 -6.494 4.523 -0.240 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -5.168 4.416 -0.940 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -4.113 3.627 -0.440 0.00 0.00 +0.059 A ATOM 39 CL LIG 1 -4.335 2.795 1.068 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 -2.901 3.544 -1.148 0.00 0.00 +0.057 A ATOM 41 C LIG 1 -2.726 4.285 -2.330 0.00 0.00 +0.040 A ATOM 42 C LIG 1 -3.736 5.115 -2.810 0.00 0.00 +0.061 A ATOM 43 C LIG 1 -4.961 5.129 -2.129 0.00 0.00 +0.148 A ATOM 44 F LIG 1 -5.959 5.878 -2.629 0.00 0.00 -0.203 F BRANCH 42 45 ATOM 45 N LIG 1 -3.598 5.739 -4.059 0.00 0.00 -0.356 N ATOM 46 H LIG 1 -4.260 6.502 -4.195 0.00 0.00 +0.142 HD ATOM 47 H LIG 1 -2.646 6.000 -4.297 0.00 0.00 +0.142 HD ENDBRANCH 42 45 ENDBRANCH 32 40 ENDBRANCH 1 33 TORSDOF 7