REMARK Name = BDB049423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.258 -1.068 0.938 0.00 0.00 -0.284 N ATOM 2 H LIG 1 -1.968 -0.361 0.254 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -1.245 -1.684 1.652 0.00 0.00 +0.228 C ATOM 4 O LIG 1 -1.389 -2.502 2.556 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -4.520 -0.459 0.240 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -3.660 -1.187 1.098 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -4.233 -1.999 2.084 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -5.621 -2.071 2.240 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -6.460 -1.327 1.419 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -5.914 -0.519 0.423 0.00 0.00 +0.015 A BRANCH 5 14 ATOM 11 C LIG 1 -4.248 1.272 -3.127 0.00 0.00 +0.128 C ATOM 12 N LIG 1 -4.757 0.578 -1.970 0.00 0.00 -0.314 N ATOM 13 H LIG 1 -5.548 -0.036 -2.108 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -3.958 0.388 -0.859 0.00 0.00 +0.246 C ATOM 15 O LIG 1 -2.817 0.835 -0.774 0.00 0.00 -0.270 OA ENDBRANCH 5 14 ENDBRANCH 1 6 BRANCH 3 16 ATOM 16 C LIG 1 0.140 -1.261 1.192 0.00 0.00 +0.173 C BRANCH 16 17 ATOM 17 S LIG 1 0.545 0.358 1.908 0.00 0.00 -0.079 S BRANCH 17 18 ATOM 18 C LIG 1 2.085 0.625 1.187 0.00 0.00 +0.168 A ATOM 19 N LIG 1 2.778 1.764 1.469 0.00 0.00 -0.333 N ATOM 20 H LIG 1 2.466 2.499 2.085 0.00 0.00 +0.168 HD ATOM 21 C LIG 1 3.955 1.719 0.767 0.00 0.00 +0.067 A ATOM 22 C LIG 1 3.895 0.510 0.079 0.00 0.00 +0.093 A ATOM 23 C LIG 1 4.962 0.136 -0.755 0.00 0.00 +0.075 A ATOM 24 C LIG 1 6.059 0.997 -0.870 0.00 0.00 +0.122 A ATOM 25 C LIG 1 6.083 2.207 -0.163 0.00 0.00 +0.048 A ATOM 26 C LIG 1 5.031 2.599 0.674 0.00 0.00 +0.031 A ATOM 27 N LIG 1 2.723 -0.157 0.352 0.00 0.00 -0.222 NA BRANCH 24 28 ATOM 28 O LIG 1 7.171 0.773 -1.640 0.00 0.00 -0.495 OA ATOM 29 C LIG 1 7.206 -0.446 -2.373 0.00 0.00 +0.277 C ENDBRANCH 24 28 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 6