REMARK Name = BDB049534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.279 -2.429 -1.436 0.00 0.00 -0.490 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.238 -1.554 -1.009 0.00 0.00 +0.121 A ATOM 3 C LIG 1 1.022 -0.336 -0.367 0.00 0.00 +0.046 A ATOM 4 C LIG 1 2.106 0.464 0.011 0.00 0.00 +0.007 A ATOM 5 C LIG 1 3.422 0.059 -0.249 0.00 0.00 -0.046 A ATOM 6 C LIG 1 3.634 -1.163 -0.896 0.00 0.00 +0.007 A ATOM 7 C LIG 1 2.549 -1.959 -1.271 0.00 0.00 +0.046 A BRANCH 5 8 ATOM 8 C LIG 1 4.585 0.922 0.175 0.00 0.00 +0.059 C BRANCH 8 9 ATOM 9 C LIG 1 4.925 0.794 1.662 0.00 0.00 +0.146 C ATOM 10 C LIG 1 5.908 1.869 2.077 0.00 0.00 +0.234 C ATOM 11 O LIG 1 5.786 3.063 1.836 0.00 0.00 -0.274 OA ATOM 12 N LIG 1 6.964 1.361 2.769 0.00 0.00 -0.246 N ATOM 13 H LIG 1 7.712 1.961 3.079 0.00 0.00 +0.158 HD ATOM 14 C LIG 1 7.122 0.018 2.812 0.00 0.00 +0.279 C ATOM 15 O LIG 1 8.092 -0.565 3.263 0.00 0.00 -0.263 OA ATOM 16 S LIG 1 5.756 -0.780 2.084 0.00 0.00 -0.054 S ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -1.091 -2.135 -1.143 0.00 0.00 +0.248 C BRANCH 17 18 ATOM 18 C LIG 1 -1.706 -1.239 -2.227 0.00 0.00 +0.148 C BRANCH 18 19 ATOM 19 N LIG 1 -3.139 -1.001 -2.013 0.00 0.00 -0.307 N BRANCH 19 20 ATOM 20 C LIG 1 -3.513 -0.135 -1.022 0.00 0.00 +0.162 A ATOM 21 S LIG 1 -5.157 0.244 -0.631 0.00 0.00 -0.052 S ATOM 22 C LIG 1 -4.650 1.301 0.621 0.00 0.00 +0.041 A ATOM 23 C LIG 1 -3.259 1.302 0.668 0.00 0.00 +0.080 A ATOM 24 C LIG 1 -2.612 2.106 1.629 0.00 0.00 +0.029 A ATOM 25 C LIG 1 -3.371 2.882 2.510 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -4.760 2.866 2.445 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -5.424 2.076 1.500 0.00 0.00 +0.017 A ATOM 28 N LIG 1 -2.637 0.488 -0.261 0.00 0.00 -0.225 NA ENDBRANCH 19 20 BRANCH 19 30 ATOM 29 C LIG 1 -4.527 -3.012 -2.298 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -4.088 -1.680 -2.889 0.00 0.00 +0.104 C ENDBRANCH 19 30 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 8