REMARK Name = BDB003115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.969 0.390 -0.054 0.00 0.00 +0.192 A ATOM 2 N LIG 1 1.874 -0.426 -0.000 0.00 0.00 -0.302 N ATOM 3 C LIG 1 0.784 0.415 -0.092 0.00 0.00 +0.165 A ATOM 4 N LIG 1 1.217 1.659 -0.174 0.00 0.00 -0.128 NA ATOM 5 N LIG 1 2.587 1.642 -0.148 0.00 0.00 -0.122 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -0.613 0.008 -0.067 0.00 0.00 +0.021 A ATOM 7 C LIG 1 -1.373 0.218 1.087 0.00 0.00 +0.040 A ATOM 8 C LIG 1 -2.722 -0.153 1.107 0.00 0.00 +0.106 A ATOM 9 C LIG 1 -3.308 -0.769 -0.002 0.00 0.00 +0.028 A ATOM 10 C LIG 1 -2.552 -0.968 -1.157 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -1.213 -0.572 -1.193 0.00 0.00 +0.012 A BRANCH 8 12 ATOM 12 S LIG 1 -3.672 0.092 2.596 0.00 0.00 +0.061 S ATOM 13 O LIG 1 -4.831 -0.772 2.514 0.00 0.00 -0.153 OA ATOM 14 O LIG 1 -2.749 -0.007 3.707 0.00 0.00 -0.153 OA BRANCH 12 15 ATOM 15 N LIG 1 -4.197 1.707 2.462 0.00 0.00 -0.177 NA BRANCH 15 16 ATOM 16 C LIG 1 -3.163 2.765 2.572 0.00 0.00 +0.106 C ATOM 17 C LIG 1 -3.721 3.983 3.291 0.00 0.00 +0.022 C ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 -5.268 1.982 1.473 0.00 0.00 +0.106 C ATOM 19 C LIG 1 -6.597 2.129 2.194 0.00 0.00 +0.022 C ENDBRANCH 15 18 ENDBRANCH 12 15 ENDBRANCH 8 12 ENDBRANCH 3 6 BRANCH 1 20 ATOM 20 S LIG 1 4.603 -0.170 -0.033 0.00 0.00 -0.077 S BRANCH 20 21 ATOM 21 C LIG 1 5.488 1.323 -0.571 0.00 0.00 +0.173 C BRANCH 21 24 ATOM 22 N LIG 1 4.238 2.518 -2.293 0.00 0.00 -0.315 N ATOM 23 H LIG 1 3.540 2.616 -1.554 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 5.233 1.591 -2.045 0.00 0.00 +0.223 C ATOM 25 O LIG 1 5.859 1.021 -2.935 0.00 0.00 -0.275 OA BRANCH 22 27 ATOM 26 C LIG 1 2.866 3.958 -3.716 0.00 0.00 +0.024 C ATOM 27 C LIG 1 3.783 2.754 -3.646 0.00 0.00 +0.101 C ENDBRANCH 22 27 ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 1 20 BRANCH 2 28 ATOM 28 C LIG 1 1.844 -1.866 0.167 0.00 0.00 +0.130 C BRANCH 28 29 ATOM 29 C LIG 1 1.984 -2.611 -1.159 0.00 0.00 +0.057 C BRANCH 29 30 ATOM 30 C LIG 1 1.845 -4.099 -0.967 0.00 0.00 -0.046 A ATOM 31 C LIG 1 2.980 -4.901 -0.789 0.00 0.00 +0.004 A ATOM 32 C LIG 1 2.848 -6.275 -0.586 0.00 0.00 +0.000 A ATOM 33 C LIG 1 1.583 -6.858 -0.554 0.00 0.00 +0.000 A ATOM 34 C LIG 1 0.448 -6.069 -0.724 0.00 0.00 +0.000 A ATOM 35 C LIG 1 0.577 -4.694 -0.929 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 12