REMARK Name = BDB033513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.753 -0.417 1.433 0.00 0.00 +0.077 A ATOM 2 C LIG 1 -2.113 0.091 0.266 0.00 0.00 +0.019 A ATOM 3 C LIG 1 -0.962 -0.674 0.066 0.00 0.00 +0.070 A ATOM 4 C LIG 1 -0.065 -0.438 -0.985 0.00 0.00 +0.072 A ATOM 5 C LIG 1 -0.401 0.553 -1.910 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -1.541 1.338 -1.734 0.00 0.00 +0.003 A ATOM 7 N LIG 1 -0.928 -1.626 1.065 0.00 0.00 -0.358 N ATOM 8 H LIG 1 -0.206 -2.331 1.150 0.00 0.00 +0.165 HD ATOM 9 C LIG 1 -2.397 1.127 -0.647 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -1.999 -1.471 1.903 0.00 0.00 +0.102 A ENDROOT BRANCH 1 12 ATOM 11 N LIG 1 -4.950 0.440 2.505 0.00 0.00 -0.191 NA ATOM 12 C LIG 1 -3.965 0.056 2.026 0.00 0.00 +0.101 C ENDBRANCH 1 12 BRANCH 4 13 ATOM 13 N LIG 1 1.053 -1.315 -1.133 0.00 0.00 -0.214 N ATOM 14 H LIG 1 0.906 -2.002 -1.877 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 2.599 -0.645 -1.344 0.00 0.00 +0.082 S ATOM 16 O LIG 1 2.579 0.195 -2.520 0.00 0.00 -0.149 OA ATOM 17 O LIG 1 3.521 -1.755 -1.237 0.00 0.00 -0.149 OA BRANCH 15 18 ATOM 18 C LIG 1 2.979 0.397 -0.005 0.00 0.00 +0.185 A ATOM 19 S LIG 1 4.466 1.233 -0.093 0.00 0.00 +0.057 S ATOM 20 N LIG 1 4.240 1.984 1.387 0.00 0.00 -0.109 NA ATOM 21 N LIG 1 3.100 1.644 1.965 0.00 0.00 -0.148 NA ATOM 22 C LIG 1 2.384 0.749 1.187 0.00 0.00 +0.173 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 4 13 TORSDOF 4