REMARK Name = BDB051800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.917 0.926 -0.903 0.00 0.00 +0.249 C ATOM 2 N LIG 1 0.568 1.267 -0.807 0.00 0.00 -0.294 N ATOM 3 C LIG 1 -0.452 0.376 -0.246 0.00 0.00 +0.127 C ATOM 4 C LIG 1 -1.855 0.690 -0.788 0.00 0.00 +0.127 C ATOM 5 N LIG 1 -2.189 2.116 -0.674 0.00 0.00 -0.297 N ATOM 6 C LIG 1 -3.440 2.661 -0.401 0.00 0.00 +0.236 C ATOM 7 O LIG 1 -3.610 3.887 -0.471 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 -1.161 3.011 -1.229 0.00 0.00 +0.127 C ATOM 9 C LIG 1 0.246 2.692 -0.708 0.00 0.00 +0.127 C ATOM 10 O LIG 1 2.824 1.756 -0.933 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.712 -2.304 -0.149 0.00 0.00 -0.041 A ATOM 12 C LIG 1 3.267 -0.974 -0.070 0.00 0.00 +0.020 A ATOM 13 C LIG 1 2.309 -0.493 -0.972 0.00 0.00 +0.072 A ATOM 14 C LIG 1 1.807 -1.329 -1.964 0.00 0.00 +0.135 A ATOM 15 F LIG 1 0.906 -0.884 -2.851 0.00 0.00 -0.205 F ATOM 16 C LIG 1 2.223 -2.654 -2.043 0.00 0.00 +0.039 A ATOM 17 C LIG 1 3.165 -3.143 -1.134 0.00 0.00 +0.007 A BRANCH 11 18 ATOM 18 C LIG 1 4.721 -2.856 0.834 0.00 0.00 +0.092 C BRANCH 18 28 ATOM 19 C LIG 1 6.903 -2.452 -1.170 0.00 0.00 +0.046 C ATOM 20 C LIG 1 6.957 -1.682 0.116 0.00 0.00 -0.019 A ATOM 21 C LIG 1 7.916 -0.791 0.442 0.00 0.00 +0.020 A ATOM 22 C LIG 1 9.056 -0.351 -0.430 0.00 0.00 +0.050 C ATOM 23 C LIG 1 7.890 -0.137 1.783 0.00 0.00 +0.268 A ATOM 24 O LIG 1 8.762 0.653 2.135 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 6.850 -0.473 2.604 0.00 0.00 -0.243 N ATOM 26 H LIG 1 6.819 -0.027 3.516 0.00 0.00 +0.192 HD ATOM 27 N LIG 1 5.848 -1.335 2.308 0.00 0.00 -0.175 NA ATOM 28 C LIG 1 5.882 -1.911 1.143 0.00 0.00 +0.069 A ENDBRANCH 18 28 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 6 29 ATOM 29 C LIG 1 -4.647 1.758 0.060 0.00 0.00 +0.100 C ATOM 30 N LIG 1 -5.871 2.630 0.140 0.00 0.00 -0.303 NA ATOM 31 H LIG 1 -5.555 3.572 0.400 0.00 0.00 +0.123 HD ATOM 32 C LIG 1 -6.468 2.697 -1.198 0.00 0.00 +0.082 C ATOM 33 C LIG 1 -5.849 1.580 -2.014 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -5.083 0.744 -1.003 0.00 0.00 +0.033 C BRANCH 29 35 ATOM 35 C LIG 1 -4.329 1.212 1.478 0.00 0.00 +0.066 C BRANCH 35 36 ATOM 36 C LIG 1 -5.183 0.071 1.988 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -6.511 0.295 2.384 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -7.300 -0.758 2.849 0.00 0.00 +0.038 A ATOM 39 C LIG 1 -6.763 -2.036 2.918 0.00 0.00 +0.123 A ATOM 40 F LIG 1 -7.521 -3.048 3.361 0.00 0.00 -0.205 F ATOM 41 C LIG 1 -5.452 -2.282 2.531 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -4.660 -1.230 2.067 0.00 0.00 +0.006 A ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 6 29 TORSDOF 6