REMARK Name = BDB019333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.657 -1.177 -0.518 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.435 -1.611 -0.043 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.055 -1.629 1.340 0.00 0.00 +0.164 C ATOM 4 C LIG 1 1.243 -2.588 1.287 0.00 0.00 +0.065 C ATOM 5 C LIG 1 1.827 -2.352 -0.104 0.00 0.00 +0.134 C ATOM 6 C LIG 1 0.586 -2.107 -0.964 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -1.806 -0.984 -1.727 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.533 -0.242 1.826 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.575 0.735 0.854 0.00 0.00 -0.310 N ATOM 10 H LIG 1 0.407 0.440 -0.102 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 0.901 -0.055 2.982 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.331 1.952 1.039 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 2.748 1.741 0.568 0.00 0.00 -0.030 A ATOM 14 C LIG 1 3.086 1.918 -0.780 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.380 1.637 -1.228 0.00 0.00 +0.009 A ATOM 16 C LIG 1 5.353 1.168 -0.338 0.00 0.00 -0.009 A ATOM 17 C LIG 1 5.017 0.997 1.011 0.00 0.00 +0.009 A ATOM 18 C LIG 1 3.725 1.278 1.459 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 6.692 0.828 -0.808 0.00 0.00 +0.053 A ATOM 20 C LIG 1 7.336 -0.393 -0.904 0.00 0.00 +0.121 A ATOM 21 BR LIG 1 6.549 -2.062 -0.445 0.00 0.00 -0.028 Br ATOM 22 N LIG 1 8.631 -0.361 -1.384 0.00 0.00 -0.240 NA ATOM 23 C LIG 1 8.958 0.883 -1.650 0.00 0.00 +0.157 A ATOM 24 S LIG 1 7.756 2.067 -1.349 0.00 0.00 -0.074 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 2.560 -3.482 -0.542 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 3.350 -3.561 0.022 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -2.808 -0.932 0.497 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 -3.539 0.294 0.125 0.00 0.00 -0.281 N ATOM 29 C LIG 1 -4.659 0.379 -0.692 0.00 0.00 +0.248 C ATOM 30 O LIG 1 -5.377 -0.501 -1.123 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -4.891 1.804 -0.954 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -3.879 2.532 -0.335 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -3.859 3.913 -0.420 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -4.880 4.544 -1.140 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.896 3.796 -1.762 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -5.908 2.403 -1.672 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -2.931 1.601 0.336 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 38 C LIG 1 -3.247 -3.017 1.921 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -3.711 -2.181 0.722 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -3.827 -3.109 -0.494 0.00 0.00 +0.009 C ENDBRANCH 27 39 ENDBRANCH 1 27 TORSDOF 8