REMARK Name = BDB037708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.440 -2.215 0.868 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.662 -1.352 0.775 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.588 0.008 0.562 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.866 0.526 0.892 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.687 -0.474 1.264 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.661 0.689 0.125 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.850 -0.077 0.755 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.026 -1.608 0.897 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.726 -1.629 0.857 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.743 -2.301 1.081 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.258 1.943 0.969 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.547 2.311 0.596 0.00 0.00 -0.278 N ATOM 13 C LIG 1 -4.004 3.670 0.937 0.00 0.00 +0.193 C ATOM 14 C LIG 1 -5.559 3.730 1.012 0.00 0.00 +0.118 C ATOM 15 N LIG 1 -6.178 2.520 1.601 0.00 0.00 -0.312 NA ATOM 16 H LIG 1 -5.832 2.416 2.558 0.00 0.00 +0.122 HD ATOM 17 C LIG 1 -5.785 1.303 0.850 0.00 0.00 +0.100 C ATOM 18 C LIG 1 -4.548 1.465 -0.056 0.00 0.00 +0.124 C ATOM 19 O LIG 1 -1.459 2.787 1.377 0.00 0.00 -0.268 OA BRANCH 13 20 ATOM 20 C LIG 1 -3.517 4.679 -0.031 0.00 0.00 +0.086 C ATOM 21 N LIG 1 -3.167 5.472 -0.804 0.00 0.00 -0.195 NA ENDBRANCH 13 20 ENDBRANCH 4 11 BRANCH 8 22 ATOM 22 C LIG 1 -2.794 -2.754 0.561 0.00 0.00 +0.067 A ATOM 23 C LIG 1 -2.369 -3.624 -0.448 0.00 0.00 +0.028 A ATOM 24 C LIG 1 -3.152 -4.727 -0.794 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -4.369 -4.951 -0.149 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.814 -4.064 0.830 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -4.036 -2.959 1.178 0.00 0.00 +0.028 A ENDBRANCH 8 22 BRANCH 7 28 ATOM 28 N LIG 1 3.193 0.342 0.334 0.00 0.00 -0.299 N ATOM 29 H LIG 1 3.852 0.528 1.079 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 3.733 -0.061 -0.871 0.00 0.00 +0.245 C ATOM 31 O LIG 1 3.137 -0.738 -1.700 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 5.150 0.328 -1.111 0.00 0.00 +0.037 A ATOM 33 C LIG 1 5.694 1.501 -0.571 0.00 0.00 +0.025 A ATOM 34 C LIG 1 7.033 1.849 -0.827 0.00 0.00 +0.056 A ATOM 35 C LIG 1 7.816 0.999 -1.624 0.00 0.00 +0.012 A ATOM 36 C LIG 1 7.271 -0.162 -2.173 0.00 0.00 +0.001 A ATOM 37 C LIG 1 5.940 -0.494 -1.923 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 7.619 3.103 -0.226 0.00 0.00 +0.417 C ATOM 39 F LIG 1 7.973 2.930 1.077 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.738 3.541 -0.866 0.00 0.00 -0.166 F ATOM 41 F LIG 1 6.747 4.150 -0.239 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 7 28 BRANCH 6 42 ATOM 42 C LIG 1 0.700 0.828 -1.381 0.00 0.00 -0.001 C ATOM 43 C LIG 1 -0.101 1.912 -2.070 0.00 0.00 +0.004 C ATOM 44 C LIG 1 1.397 1.997 -2.038 0.00 0.00 +0.004 C ENDBRANCH 6 42 BRANCH 1 46 ATOM 45 C LIG 1 0.921 -4.601 0.278 0.00 0.00 +0.025 C ATOM 46 C LIG 1 0.383 -3.613 1.307 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8