REMARK Name = BDB045091 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.687 -0.111 -1.317 0.00 0.00 -0.291 OA ATOM 2 C LIG 1 -0.344 -0.772 -1.443 0.00 0.00 +0.175 C ATOM 3 C LIG 1 -1.680 -0.145 -1.242 0.00 0.00 +0.029 C ATOM 4 C LIG 1 -1.734 1.316 -0.805 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -3.154 1.817 -0.838 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -4.259 0.972 -1.082 0.00 0.00 +0.149 A ATOM 7 N LIG 1 -4.057 -0.336 -1.326 0.00 0.00 -0.300 N ATOM 8 H LIG 1 -4.858 -0.914 -1.559 0.00 0.00 +0.153 HD ATOM 9 N LIG 1 -5.416 1.623 -1.053 0.00 0.00 -0.158 NA ATOM 10 N LIG 1 -5.054 2.896 -0.800 0.00 0.00 -0.283 N ATOM 11 H LIG 1 -5.785 3.598 -0.730 0.00 0.00 +0.188 HD ATOM 12 C LIG 1 -3.706 3.068 -0.668 0.00 0.00 +0.111 A ATOM 13 C LIG 1 -2.789 -0.892 -1.462 0.00 0.00 +0.031 C ATOM 14 C LIG 1 -2.706 -2.336 -1.912 0.00 0.00 +0.132 C ATOM 15 N LIG 1 -1.450 -2.665 -2.583 0.00 0.00 -0.304 NA ATOM 16 H LIG 1 -1.413 -2.177 -3.479 0.00 0.00 +0.123 HD ATOM 17 C LIG 1 -0.301 -2.263 -1.761 0.00 0.00 +0.161 C ENDROOT BRANCH 4 18 ATOM 18 C LIG 1 -1.127 1.547 0.551 0.00 0.00 +0.118 A ATOM 19 O LIG 1 0.137 2.061 0.562 0.00 0.00 -0.452 OA ATOM 20 C LIG 1 0.545 2.139 1.861 0.00 0.00 +0.169 A ATOM 21 C LIG 1 -0.477 1.716 2.687 0.00 0.00 +0.057 A ATOM 22 C LIG 1 -1.549 1.326 1.846 0.00 0.00 +0.047 A BRANCH 20 23 ATOM 23 S LIG 1 2.135 2.697 2.289 0.00 0.00 -0.014 S BRANCH 23 24 ATOM 24 C LIG 1 3.049 1.324 1.757 0.00 0.00 +0.175 A ATOM 25 N LIG 1 2.769 0.638 0.607 0.00 0.00 -0.333 N ATOM 26 H LIG 1 1.995 0.811 -0.025 0.00 0.00 +0.168 HD ATOM 27 C LIG 1 3.704 -0.360 0.478 0.00 0.00 +0.067 A ATOM 28 C LIG 1 4.530 -0.202 1.585 0.00 0.00 +0.090 A ATOM 29 C LIG 1 5.612 -1.076 1.760 0.00 0.00 +0.030 A ATOM 30 C LIG 1 5.823 -2.084 0.810 0.00 0.00 +0.002 A ATOM 31 C LIG 1 4.974 -2.218 -0.292 0.00 0.00 +0.002 A ATOM 32 C LIG 1 3.890 -1.354 -0.485 0.00 0.00 +0.028 A ATOM 33 N LIG 1 4.114 0.851 2.364 0.00 0.00 -0.222 NA ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 18 TORSDOF 3