REMARK Name = BDB001806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.228 0.350 -1.189 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.221 -0.668 -1.407 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -2.826 -1.342 -0.342 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.829 -2.284 -0.585 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -4.240 -2.560 -1.894 0.00 0.00 -0.050 A ATOM 6 C LIG 1 -5.343 -3.545 -2.153 0.00 0.00 +0.044 C ATOM 7 C LIG 1 -3.655 -1.858 -2.953 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -2.652 -0.917 -2.710 0.00 0.00 +0.025 A ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 S LIG 1 -1.798 1.970 -1.193 0.00 0.00 +0.075 S ATOM 10 O LIG 1 -0.657 2.839 -0.972 0.00 0.00 -0.150 OA ATOM 11 O LIG 1 -2.652 2.174 -2.346 0.00 0.00 -0.150 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.826 2.067 0.259 0.00 0.00 +0.109 A ATOM 13 C LIG 1 -2.278 2.488 1.474 0.00 0.00 +0.029 A ATOM 14 C LIG 1 -3.096 2.586 2.600 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -4.455 2.281 2.505 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.004 1.887 1.284 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -4.193 1.788 0.154 0.00 0.00 +0.029 A ENDBRANCH 9 12 ENDBRANCH 1 9 BRANCH 1 18 ATOM 18 C LIG 1 -0.110 0.036 -0.258 0.00 0.00 +0.141 C BRANCH 18 19 ATOM 19 C LIG 1 1.217 0.208 -0.989 0.00 0.00 +0.117 C BRANCH 19 22 ATOM 20 N LIG 1 3.590 0.137 -0.704 0.00 0.00 -0.263 N ATOM 21 H LIG 1 3.601 0.461 -1.662 0.00 0.00 +0.157 HD ATOM 22 C LIG 1 2.387 -0.074 -0.067 0.00 0.00 +0.220 C ATOM 23 O LIG 1 2.219 -0.448 1.087 0.00 0.00 -0.275 OA BRANCH 20 26 ATOM 24 C LIG 1 6.817 -0.430 1.076 0.00 0.00 +0.103 A ATOM 25 S LIG 1 5.138 -0.554 1.419 0.00 0.00 -0.035 S ATOM 26 C LIG 1 4.845 -0.030 -0.175 0.00 0.00 +0.188 A ATOM 27 N LIG 1 5.932 0.206 -0.875 0.00 0.00 -0.126 NA ATOM 28 N LIG 1 7.083 -0.027 -0.149 0.00 0.00 -0.145 NA BRANCH 24 30 ATOM 29 C LIG 1 8.298 0.482 2.859 0.00 0.00 +0.011 C ATOM 30 C LIG 1 7.846 -0.759 2.105 0.00 0.00 +0.061 C ENDBRANCH 24 30 ENDBRANCH 20 26 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 8