REMARK Name = BDB050500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.857 -0.097 -2.672 0.00 0.00 -0.046 A ATOM 2 C LIG 1 -0.277 -1.153 -3.391 0.00 0.00 +0.005 A ATOM 3 C LIG 1 1.075 -1.114 -3.736 0.00 0.00 +0.029 A ATOM 4 C LIG 1 1.848 -0.013 -3.361 0.00 0.00 +0.109 A ATOM 5 C LIG 1 1.274 1.067 -2.686 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -0.075 1.018 -2.338 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 S LIG 1 3.592 -0.018 -3.696 0.00 0.00 +0.074 S ATOM 8 O LIG 1 4.147 1.237 -3.230 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 3.788 -0.500 -5.043 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 4.137 -1.203 -2.656 0.00 0.00 -0.197 N ATOM 11 H LIG 1 4.321 -2.088 -3.125 0.00 0.00 +0.176 HD BRANCH 10 12 ATOM 12 C LIG 1 3.949 -1.250 -1.264 0.00 0.00 +0.154 C ATOM 13 S LIG 1 4.002 -2.764 -0.564 0.00 0.00 -0.017 S BRANCH 12 14 ATOM 14 N LIG 1 3.803 -0.028 -0.661 0.00 0.00 -0.296 N ATOM 15 H LIG 1 4.141 0.742 -1.237 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 3.263 0.366 0.581 0.00 0.00 +0.033 A ATOM 17 C LIG 1 2.521 -0.456 1.429 0.00 0.00 +0.025 A ATOM 18 C LIG 1 1.969 0.053 2.612 0.00 0.00 +0.022 A ATOM 19 C LIG 1 2.145 1.392 2.946 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 1.437 2.019 4.381 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 2.875 2.227 2.109 0.00 0.00 +0.022 A ATOM 22 C LIG 1 3.427 1.716 0.930 0.00 0.00 +0.025 A ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 7 10 ENDBRANCH 4 7 BRANCH 1 23 ATOM 23 C LIG 1 -2.300 -0.167 -2.222 0.00 0.00 +0.052 C BRANCH 23 24 ATOM 24 C LIG 1 -2.548 -1.212 -1.127 0.00 0.00 +0.110 C BRANCH 24 25 ATOM 25 N LIG 1 -1.701 -0.945 0.047 0.00 0.00 -0.190 NA ATOM 26 H LIG 1 -0.691 -0.933 -0.105 0.00 0.00 +0.148 HD BRANCH 25 28 ATOM 27 O LIG 1 -0.876 -1.775 2.263 0.00 0.00 -0.153 OA ATOM 28 S LIG 1 -2.101 -1.684 1.500 0.00 0.00 +0.058 S ATOM 29 O LIG 1 -2.915 -2.845 1.216 0.00 0.00 -0.153 OA BRANCH 28 30 ATOM 30 C LIG 1 -3.114 -0.439 2.258 0.00 0.00 +0.105 A ATOM 31 C LIG 1 -4.503 -0.590 2.288 0.00 0.00 +0.030 A ATOM 32 C LIG 1 -5.287 0.390 2.901 0.00 0.00 +0.022 A ATOM 33 C LIG 1 -4.678 1.503 3.485 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 -5.648 2.708 4.238 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 -3.289 1.646 3.465 0.00 0.00 +0.022 A ATOM 36 C LIG 1 -2.501 0.670 2.852 0.00 0.00 +0.030 A ENDBRANCH 28 30 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 10