REMARK Name = BDB022788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.731 0.712 0.298 0.00 0.00 +0.186 A ATOM 2 C LIG 1 4.173 2.036 -0.159 0.00 0.00 +0.293 A ATOM 3 O LIG 1 4.940 2.861 -0.665 0.00 0.00 -0.264 OA ATOM 4 N LIG 1 2.805 2.248 -0.013 0.00 0.00 -0.308 N ATOM 5 C LIG 1 2.250 3.506 -0.493 0.00 0.00 +0.152 C ATOM 6 C LIG 1 1.941 1.260 0.542 0.00 0.00 +0.052 A ATOM 7 C LIG 1 2.482 0.042 0.972 0.00 0.00 +0.004 A ATOM 8 C LIG 1 1.654 -0.942 1.543 0.00 0.00 +0.033 A ATOM 9 C LIG 1 0.271 -0.751 1.669 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -0.254 0.472 1.244 0.00 0.00 +0.025 A ATOM 11 C LIG 1 0.564 1.464 0.685 0.00 0.00 +0.028 A ATOM 12 C LIG 1 3.914 -0.211 0.830 0.00 0.00 +0.061 A ENDROOT BRANCH 9 13 ATOM 13 N LIG 1 -0.505 -1.743 2.299 0.00 0.00 -0.298 N ATOM 14 H LIG 1 0.002 -2.607 2.473 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 -1.895 -2.011 2.182 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -2.482 -2.912 3.058 0.00 0.00 +0.099 A ATOM 17 CL LIG 1 -1.601 -3.785 4.250 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -3.835 -3.092 2.918 0.00 0.00 +0.137 A ATOM 19 N LIG 1 -4.581 -2.455 1.993 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 -3.952 -1.608 1.164 0.00 0.00 +0.220 A ATOM 21 N LIG 1 -2.632 -1.372 1.249 0.00 0.00 -0.198 NA BRANCH 20 22 ATOM 22 N LIG 1 -4.692 -0.932 0.191 0.00 0.00 -0.299 N ATOM 23 C LIG 1 -3.909 -0.545 -0.988 0.00 0.00 +0.117 C ATOM 24 C LIG 1 -4.781 0.199 -2.004 0.00 0.00 +0.076 C ATOM 25 C LIG 1 -5.960 -0.676 -2.362 0.00 0.00 +0.257 C ATOM 26 C LIG 1 -6.778 -0.637 -1.091 0.00 0.00 +0.076 C ATOM 27 C LIG 1 -6.782 0.868 -0.763 0.00 0.00 +0.011 C ATOM 28 F LIG 1 -5.613 -1.917 -2.742 0.00 0.00 -0.205 F ATOM 29 F LIG 1 -6.658 -0.127 -3.386 0.00 0.00 -0.205 F ATOM 30 C LIG 1 -5.479 1.420 -1.376 0.00 0.00 +0.011 C ATOM 31 C LIG 1 -6.044 -1.454 -0.024 0.00 0.00 +0.117 C ENDBRANCH 20 22 ENDBRANCH 13 15 ENDBRANCH 9 13 BRANCH 1 32 ATOM 32 O LIG 1 6.093 0.550 0.115 0.00 0.00 -0.477 OA BRANCH 32 33 ATOM 33 C LIG 1 6.553 -0.772 -0.150 0.00 0.00 +0.324 C BRANCH 33 37 ATOM 34 C LIG 1 9.730 0.759 -1.619 0.00 0.00 +0.128 C ATOM 35 N LIG 1 8.450 0.514 -1.006 0.00 0.00 -0.316 N ATOM 36 H LIG 1 7.824 1.298 -0.833 0.00 0.00 +0.148 HD ATOM 37 C LIG 1 7.970 -0.746 -0.727 0.00 0.00 +0.250 C ATOM 38 O LIG 1 8.601 -1.781 -0.930 0.00 0.00 -0.272 OA ENDBRANCH 33 37 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 6