REMARK Name = BDB011442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.732 -0.128 -0.198 0.00 0.00 +0.204 C ATOM 2 C LIG 1 1.826 -1.217 -0.173 0.00 0.00 +0.140 C ATOM 3 C LIG 1 2.773 -1.074 1.050 0.00 0.00 +0.067 C ATOM 4 C LIG 1 4.075 -0.362 0.707 0.00 0.00 +0.113 C ATOM 5 N LIG 1 4.842 -1.114 -0.327 0.00 0.00 -0.181 NA ATOM 6 C LIG 1 3.996 -1.851 -1.305 0.00 0.00 +0.113 C ATOM 7 C LIG 1 2.653 -1.155 -1.482 0.00 0.00 +0.067 C ATOM 8 O LIG 1 1.284 -2.554 -0.030 0.00 0.00 -0.481 OA ATOM 9 C LIG 1 0.154 -2.849 -0.742 0.00 0.00 +0.143 A ATOM 10 C LIG 1 -1.112 -2.342 -0.404 0.00 0.00 +0.079 A ATOM 11 C LIG 1 -2.228 -2.859 -1.082 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -2.083 -3.838 -2.070 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -0.823 -4.339 -2.378 0.00 0.00 +0.004 A ATOM 14 N LIG 1 -1.274 -1.359 0.622 0.00 0.00 -0.262 N ATOM 15 C LIG 1 0.293 -3.856 -1.702 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -0.324 -0.380 0.890 0.00 0.00 +0.244 C ATOM 17 O LIG 1 -0.335 0.317 1.913 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 1.095 2.222 -0.919 0.00 0.00 +0.230 C ATOM 19 N LIG 1 1.244 1.232 0.028 0.00 0.00 -0.299 N ATOM 20 H LIG 1 1.230 1.526 1.002 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 0.755 1.994 -2.079 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 1.411 3.646 -0.410 0.00 0.00 +0.137 C ATOM 23 C LIG 1 0.137 4.481 -0.527 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 2.984 5.481 -0.791 0.00 0.00 +0.101 C ATOM 25 N LIG 1 2.542 4.160 -1.204 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 2.270 4.170 -2.190 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 5 27 ATOM 27 S LIG 1 6.216 -1.940 0.249 0.00 0.00 +0.029 S ATOM 28 O LIG 1 5.786 -3.239 0.719 0.00 0.00 -0.158 OA ATOM 29 O LIG 1 6.952 -1.038 1.109 0.00 0.00 -0.158 OA ATOM 30 C LIG 1 7.170 -2.158 -1.239 0.00 0.00 +0.215 C ENDBRANCH 5 27 BRANCH 14 31 ATOM 31 C LIG 1 -2.480 -1.362 1.447 0.00 0.00 +0.153 C BRANCH 31 32 ATOM 32 C LIG 1 -3.569 -0.314 1.187 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -4.628 -0.210 2.159 0.00 0.00 -0.010 A ATOM 34 C LIG 1 -5.653 0.752 1.968 0.00 0.00 -0.016 A ATOM 35 C LIG 1 -6.700 0.884 2.896 0.00 0.00 +0.023 A ATOM 36 C LIG 1 -6.755 0.071 4.022 0.00 0.00 +0.018 A ATOM 37 C LIG 1 -5.772 -0.880 4.242 0.00 0.00 +0.016 A ATOM 38 BR LIG 1 -8.174 0.261 5.255 0.00 0.00 -0.050 Br ATOM 39 C LIG 1 -5.628 1.580 0.847 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -4.614 1.470 -0.101 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -4.729 -1.019 3.321 0.00 0.00 +0.010 A ATOM 42 C LIG 1 -3.592 0.529 0.048 0.00 0.00 +0.125 A BRANCH 42 43 ATOM 43 O LIG 1 -2.600 0.374 -0.881 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 -2.589 1.213 -2.029 0.00 0.00 +0.277 C ENDBRANCH 42 43 ENDBRANCH 31 32 ENDBRANCH 14 31 TORSDOF 7