REMARK Name = BDB000196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.929 0.592 -0.133 0.00 0.00 +0.166 A ATOM 2 S LIG 1 -0.418 2.056 -0.836 0.00 0.00 -0.052 S ATOM 3 C LIG 1 1.225 1.576 -0.621 0.00 0.00 +0.041 A ATOM 4 C LIG 1 2.396 2.271 -0.962 0.00 0.00 +0.018 A ATOM 5 C LIG 1 3.630 1.671 -0.686 0.00 0.00 +0.010 A ATOM 6 C LIG 1 3.712 0.410 -0.085 0.00 0.00 -0.016 A ATOM 7 C LIG 1 2.522 -0.279 0.254 0.00 0.00 +0.009 A ATOM 8 C LIG 1 2.590 -1.548 0.860 0.00 0.00 +0.010 A ATOM 9 C LIG 1 3.827 -2.132 1.128 0.00 0.00 +0.001 A ATOM 10 C LIG 1 5.001 -1.458 0.796 0.00 0.00 +0.001 A ATOM 11 C LIG 1 4.946 -0.198 0.195 0.00 0.00 +0.008 A ATOM 12 C LIG 1 1.256 0.314 -0.019 0.00 0.00 +0.088 A ATOM 13 N LIG 1 0.004 -0.231 0.252 0.00 0.00 -0.224 NA ENDROOT BRANCH 1 15 ATOM 14 C LIG 1 -2.898 -0.657 0.471 0.00 0.00 +0.235 C ATOM 15 N LIG 1 -2.288 0.461 -0.059 0.00 0.00 -0.263 N ATOM 16 H LIG 1 -2.834 1.224 -0.425 0.00 0.00 +0.157 HD ATOM 17 O LIG 1 -2.338 -1.634 0.960 0.00 0.00 -0.274 OA BRANCH 14 19 ATOM 18 C LIG 1 -5.010 -0.288 -0.922 0.00 0.00 +0.033 C ATOM 19 C LIG 1 -4.441 -0.568 0.464 0.00 0.00 +0.135 C BRANCH 19 20 ATOM 20 N LIG 1 -4.894 0.458 1.423 0.00 0.00 -0.320 NA ATOM 21 H LIG 1 -4.612 0.161 2.360 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 -4.421 1.343 1.261 0.00 0.00 +0.119 HD ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 1 15 TORSDOF 3