REMARK Name = BDB005283 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.011 0.822 -0.264 0.00 0.00 +0.161 C ATOM 2 N LIG 1 -2.568 1.583 0.893 0.00 0.00 -0.250 N ATOM 3 C LIG 1 -1.560 2.131 1.737 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -1.664 2.901 2.676 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 -0.322 1.648 1.171 0.00 0.00 +0.150 A ATOM 6 N LIG 1 1.006 1.735 1.409 0.00 0.00 -0.222 NA ATOM 7 C LIG 1 1.578 1.002 0.455 0.00 0.00 +0.149 A ATOM 8 N LIG 1 0.624 0.531 -0.454 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -0.575 0.923 0.054 0.00 0.00 +0.077 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -3.965 1.799 1.071 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.533 1.971 2.346 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.784 1.811 3.448 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.904 2.192 2.499 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.594 2.382 4.067 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.739 2.234 1.385 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.200 2.037 0.117 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.827 1.814 -0.038 0.00 0.00 +0.026 A ENDBRANCH 2 10 BRANCH 1 21 ATOM 18 C LIG 1 -3.382 -3.258 -0.532 0.00 0.00 +0.126 A ATOM 19 C LIG 1 -2.923 -2.780 0.692 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -2.483 -1.460 0.784 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -2.501 -0.613 -0.342 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -2.969 -1.126 -1.567 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -3.410 -2.447 -1.663 0.00 0.00 +0.042 A BRANCH 18 25 ATOM 24 C LIG 1 -4.184 -5.681 -0.719 0.00 0.00 +0.135 C ATOM 25 N LIG 1 -3.817 -4.572 -0.629 0.00 0.00 -0.350 NA ENDBRANCH 18 25 ENDBRANCH 1 21 BRANCH 7 26 ATOM 26 C LIG 1 3.012 0.784 0.382 0.00 0.00 +0.097 A ATOM 27 C LIG 1 3.643 -0.400 0.705 0.00 0.00 +0.230 A ATOM 28 N LIG 1 4.977 -0.591 0.616 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 5.718 0.459 0.245 0.00 0.00 +0.218 A ATOM 30 N LIG 1 5.209 1.661 -0.058 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 3.870 1.803 0.040 0.00 0.00 +0.131 A BRANCH 29 32 ATOM 32 N LIG 1 7.083 0.235 0.181 0.00 0.00 -0.316 N ATOM 33 H LIG 1 7.215 -0.768 0.139 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 7.785 1.009 -0.816 0.00 0.00 +0.128 C ENDBRANCH 29 32 BRANCH 27 35 ATOM 35 O LIG 1 2.849 -1.457 1.117 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 3.592 -2.538 1.672 0.00 0.00 +0.279 C ENDBRANCH 27 35 ENDBRANCH 7 26 BRANCH 8 37 ATOM 37 C LIG 1 0.799 -0.154 -1.730 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.800 0.521 -2.668 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.079 -1.646 -1.581 0.00 0.00 +0.030 C ENDBRANCH 8 37 TORSDOF 7