REMARK Name = BDB050679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.992 -0.994 -0.531 0.00 0.00 +0.166 A ATOM 2 C LIG 1 -2.674 0.230 -0.595 0.00 0.00 +0.177 A ATOM 3 C LIG 1 -1.990 1.473 -0.680 0.00 0.00 +0.079 A ATOM 4 S LIG 1 -3.117 2.897 -0.793 0.00 0.00 -0.040 S ATOM 5 S LIG 1 -2.250 4.282 -2.008 0.00 0.00 -0.007 S ATOM 6 S LIG 1 -1.311 5.550 -0.690 0.00 0.00 -0.001 S ATOM 7 S LIG 1 -0.311 4.299 0.598 0.00 0.00 -0.007 S ATOM 8 S LIG 1 0.529 2.917 -0.644 0.00 0.00 -0.043 S ATOM 9 C LIG 1 -0.562 1.455 -0.626 0.00 0.00 +0.041 A ATOM 10 C LIG 1 0.131 0.184 -0.603 0.00 0.00 -0.024 A ATOM 11 C LIG 1 -0.596 -1.041 -0.596 0.00 0.00 -0.001 A ATOM 12 C LIG 1 0.109 -2.375 -0.684 0.00 0.00 +0.048 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -2.792 -2.666 0.851 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -2.730 -2.153 -0.483 0.00 0.00 -0.491 OA ENDBRANCH 1 14 BRANCH 2 15 ATOM 15 O LIG 1 -4.054 0.186 -0.677 0.00 0.00 -0.490 OA ATOM 16 C LIG 1 -4.662 0.177 0.615 0.00 0.00 +0.277 C ENDBRANCH 2 15 BRANCH 10 17 ATOM 17 C LIG 1 1.665 0.107 -0.538 0.00 0.00 +0.052 C BRANCH 17 18 ATOM 18 C LIG 1 2.174 0.141 0.918 0.00 0.00 +0.088 C BRANCH 18 19 ATOM 19 N LIG 1 3.631 0.116 1.118 0.00 0.00 -0.308 NA ATOM 20 C LIG 1 4.261 -1.089 0.589 0.00 0.00 +0.104 C ATOM 21 C LIG 1 4.288 1.319 0.612 0.00 0.00 +0.104 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 10 17 TORSDOF 5