REMARK Name = BDB053544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.308 -0.857 0.275 0.00 0.00 +0.140 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.813 -0.925 0.565 0.00 0.00 +0.245 C ATOM 3 N LIG 1 -3.245 -0.084 1.606 0.00 0.00 -0.185 N ATOM 4 H LIG 1 -2.603 0.572 2.042 0.00 0.00 +0.177 HD ATOM 5 O LIG 1 -3.579 -1.671 -0.029 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 S LIG 1 -4.804 0.054 2.152 0.00 0.00 +0.074 S ATOM 7 O LIG 1 -5.308 -1.257 2.494 0.00 0.00 -0.150 OA ATOM 8 O LIG 1 -4.769 1.114 3.140 0.00 0.00 -0.150 OA BRANCH 6 9 ATOM 9 C LIG 1 -5.677 0.673 0.739 0.00 0.00 +0.109 A ATOM 10 C LIG 1 -5.687 2.049 0.484 0.00 0.00 +0.029 A ATOM 11 C LIG 1 -6.394 2.538 -0.615 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -7.091 1.659 -1.445 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -7.090 0.289 -1.178 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -6.388 -0.208 -0.080 0.00 0.00 +0.029 A ENDBRANCH 6 9 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C LIG 1 -0.873 -1.873 -0.800 0.00 0.00 +0.024 C BRANCH 15 17 ATOM 16 C LIG 1 -0.930 -2.685 -3.186 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -1.285 -1.546 -2.241 0.00 0.00 -0.002 C ENDBRANCH 15 17 ENDBRANCH 1 15 BRANCH 1 18 ATOM 18 S LIG 1 -0.868 0.883 -0.123 0.00 0.00 -0.086 S BRANCH 18 19 ATOM 19 C LIG 1 0.865 0.844 0.111 0.00 0.00 +0.136 A ATOM 20 S LIG 1 1.904 2.003 -0.594 0.00 0.00 -0.061 S ATOM 21 C LIG 1 3.257 1.225 0.133 0.00 0.00 +0.043 A ATOM 22 C LIG 1 2.805 0.131 0.872 0.00 0.00 +0.080 A ATOM 23 C LIG 1 3.750 -0.655 1.559 0.00 0.00 +0.032 A ATOM 24 C LIG 1 5.113 -0.333 1.490 0.00 0.00 +0.048 A ATOM 25 C LIG 1 5.546 0.762 0.746 0.00 0.00 +0.122 A ATOM 26 C LIG 1 4.620 1.555 0.058 0.00 0.00 +0.062 A ATOM 27 N LIG 1 1.435 -0.073 0.855 0.00 0.00 -0.233 NA BRANCH 25 28 ATOM 28 O LIG 1 6.845 1.171 0.606 0.00 0.00 -0.492 OA BRANCH 28 29 ATOM 29 C LIG 1 7.848 0.409 1.274 0.00 0.00 +0.225 C ATOM 30 C LIG 1 9.195 1.044 0.976 0.00 0.00 +0.048 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 9