REMARK Name = BDB006519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.770 0.941 2.747 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.003 -0.007 1.891 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.367 -0.465 0.587 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.634 -1.333 0.146 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.579 -1.948 -1.117 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.519 -1.679 -1.939 0.00 0.00 +0.015 A ATOM 7 C LIG 1 1.542 -0.828 -1.517 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.584 -1.401 1.153 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.468 -0.207 -0.262 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.202 -0.611 2.220 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.018 -0.474 3.462 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 2.683 -0.584 -2.443 0.00 0.00 +0.245 C ATOM 13 N LIG 1 3.888 -0.272 -1.852 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.000 -0.445 -0.862 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 2.530 -0.698 -3.653 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.104 -0.115 -2.635 0.00 0.00 +0.100 C ATOM 17 C LIG 1 5.107 1.201 -3.421 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.312 -0.230 -1.720 0.00 0.00 -0.027 A ATOM 19 C LIG 1 6.598 0.749 -0.751 0.00 0.00 +0.009 A ATOM 20 C LIG 1 7.702 0.629 0.108 0.00 0.00 -0.044 A ATOM 21 C LIG 1 8.524 -0.500 -0.011 0.00 0.00 +0.004 A ATOM 22 C LIG 1 8.248 -1.484 -0.961 0.00 0.00 +0.001 A ATOM 23 C LIG 1 7.148 -1.351 -1.808 0.00 0.00 +0.005 A BRANCH 20 24 ATOM 24 C LIG 1 7.979 1.711 1.137 0.00 0.00 +0.013 C ATOM 25 C LIG 1 9.335 2.382 0.899 0.00 0.00 +0.012 C ATOM 26 C LIG 1 7.883 1.167 2.565 0.00 0.00 +0.012 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 -2.792 -2.227 1.100 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -4.045 -1.424 0.837 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -4.132 -0.518 -0.229 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -5.310 0.198 -0.464 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -6.441 0.012 0.345 0.00 0.00 -0.016 A ATOM 32 C LIG 1 -6.349 -0.889 1.413 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -5.173 -1.608 1.649 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -7.674 0.771 0.090 0.00 0.00 +0.008 A ATOM 35 C LIG 1 -8.854 0.230 -0.461 0.00 0.00 +0.113 A ATOM 36 C LIG 1 -9.980 1.041 -0.682 0.00 0.00 +0.029 A ATOM 37 C LIG 1 -9.949 2.396 -0.359 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -8.796 2.949 0.185 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -7.674 2.146 0.406 0.00 0.00 +0.010 A BRANCH 35 40 ATOM 40 S LIG 1 -8.993 -1.487 -0.918 0.00 0.00 +0.057 S ATOM 41 O LIG 1 -8.796 -2.296 0.262 0.00 0.00 -0.153 OA ATOM 42 O LIG 1 -10.167 -1.636 -1.750 0.00 0.00 -0.153 OA BRANCH 40 43 ATOM 43 N LIG 1 -7.673 -1.747 -1.929 0.00 0.00 -0.203 NA ATOM 44 H LIG 1 -7.256 -0.885 -2.274 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -6.991 -2.329 -1.438 0.00 0.00 +0.144 HD ENDBRANCH 40 43 ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 9