REMARK Name = BDB052128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.970 1.226 0.127 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.155 1.917 0.512 0.00 0.00 -0.291 N ATOM 3 C LIG 1 0.788 2.883 -0.384 0.00 0.00 +0.132 C ATOM 4 C LIG 1 1.635 3.753 0.550 0.00 0.00 +0.031 C ATOM 5 C LIG 1 1.995 2.811 1.695 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.749 1.951 1.841 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -1.512 1.428 -0.965 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.642 2.145 -1.392 0.00 0.00 +0.100 A ATOM 9 S LIG 1 1.583 2.576 -3.051 0.00 0.00 -0.070 S ATOM 10 C LIG 1 2.747 1.359 -3.416 0.00 0.00 +0.040 A ATOM 11 C LIG 1 3.112 0.698 -2.240 0.00 0.00 +0.086 A ATOM 12 C LIG 1 4.074 -0.349 -2.306 0.00 0.00 +0.009 A ATOM 13 C LIG 1 4.620 -0.676 -3.566 0.00 0.00 +0.010 A ATOM 14 C LIG 1 4.235 -0.002 -4.721 0.00 0.00 +0.002 A ATOM 15 C LIG 1 3.295 1.026 -4.665 0.00 0.00 +0.017 A ATOM 16 N LIG 1 2.472 1.165 -1.096 0.00 0.00 -0.242 NA BRANCH 12 17 ATOM 17 C LIG 1 4.479 -1.060 -1.083 0.00 0.00 -0.013 A ATOM 18 C LIG 1 3.531 -1.614 -0.214 0.00 0.00 +0.028 A ATOM 19 C LIG 1 3.961 -2.281 0.922 0.00 0.00 +0.111 A ATOM 20 N LIG 1 5.258 -2.440 1.254 0.00 0.00 -0.263 NA ATOM 21 C LIG 1 6.163 -1.901 0.412 0.00 0.00 +0.111 A ATOM 22 C LIG 1 5.829 -1.217 -0.748 0.00 0.00 +0.028 A ENDBRANCH 12 17 ENDBRANCH 3 8 BRANCH 1 23 ATOM 23 C LIG 1 -1.498 0.127 1.079 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 C LIG 1 -0.685 -1.181 0.908 0.00 0.00 +0.018 C ATOM 25 C LIG 1 -0.946 -2.129 2.097 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -0.473 -3.545 1.793 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -1.231 -4.155 0.613 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -1.782 -3.115 -0.361 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -0.883 -1.886 -0.455 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 31 ATOM 30 C LIG 1 -3.866 0.677 1.477 0.00 0.00 +0.230 C ATOM 31 N LIG 1 -2.921 -0.062 0.795 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -3.123 -0.252 -0.179 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 -3.583 1.325 2.486 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -5.325 0.549 0.952 0.00 0.00 +0.137 C ATOM 35 C LIG 1 -5.450 0.629 -0.569 0.00 0.00 +0.034 C BRANCH 34 37 ATOM 36 C LIG 1 -6.041 2.900 1.193 0.00 0.00 +0.101 C ATOM 37 N LIG 1 -6.206 1.523 1.649 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 -5.940 1.495 2.639 0.00 0.00 +0.122 HD ENDBRANCH 34 37 ENDBRANCH 30 34 ENDBRANCH 23 31 ENDBRANCH 1 23 TORSDOF 7