REMARK Name = BDB056233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.770 1.550 -1.797 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 1.093 0.411 -1.449 0.00 0.00 +0.217 C ATOM 3 N LIG 1 0.200 -0.645 -1.568 0.00 0.00 -0.290 N ENDROOT BRANCH 3 4 ATOM 4 C LIG 1 -1.076 -0.392 -2.254 0.00 0.00 +0.182 C BRANCH 4 5 ATOM 5 C LIG 1 -2.127 0.182 -1.314 0.00 0.00 +0.127 A ATOM 6 N LIG 1 -1.855 1.420 -0.798 0.00 0.00 -0.309 N ATOM 7 H LIG 1 -0.983 1.886 -1.037 0.00 0.00 +0.170 HD ATOM 8 C LIG 1 -2.654 2.017 0.129 0.00 0.00 +0.257 A ATOM 9 O LIG 1 -2.370 3.081 0.667 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 -3.882 1.274 0.456 0.00 0.00 +0.064 A ATOM 11 C LIG 1 -4.828 1.876 1.442 0.00 0.00 +0.202 C ATOM 12 O LIG 1 -6.090 1.188 1.476 0.00 0.00 -0.375 OA ATOM 13 C LIG 1 -5.920 -0.231 1.516 0.00 0.00 +0.166 C ATOM 14 C LIG 1 -5.298 -0.718 0.208 0.00 0.00 +0.084 C ATOM 15 C LIG 1 -4.075 0.088 -0.142 0.00 0.00 +0.056 A ATOM 16 N LIG 1 -3.203 -0.486 -1.036 0.00 0.00 -0.237 NA ENDBRANCH 4 5 ENDBRANCH 3 4 BRANCH 3 17 ATOM 17 C LIG 1 0.362 -1.943 -0.908 0.00 0.00 +0.143 C BRANCH 17 18 ATOM 18 C LIG 1 -0.436 -2.002 0.362 0.00 0.00 -0.023 A ATOM 19 C LIG 1 -0.274 -1.177 1.462 0.00 0.00 +0.050 A ATOM 20 S LIG 1 -1.375 -1.518 2.725 0.00 0.00 -0.105 S ATOM 21 C LIG 1 -2.075 -2.798 1.840 0.00 0.00 +0.045 A ATOM 22 C LIG 1 -1.487 -2.952 0.604 0.00 0.00 +0.013 A ENDBRANCH 17 18 ENDBRANCH 3 17 BRANCH 2 23 ATOM 23 C LIG 1 2.465 0.116 -0.872 0.00 0.00 +0.100 C BRANCH 23 24 ATOM 24 C LIG 1 3.357 1.357 -0.867 0.00 0.00 +0.044 C BRANCH 24 25 ATOM 25 C LIG 1 4.718 1.048 -0.292 0.00 0.00 -0.047 A ATOM 26 C LIG 1 5.755 0.603 -1.121 0.00 0.00 +0.003 A ATOM 27 C LIG 1 7.006 0.294 -0.584 0.00 0.00 +0.000 A ATOM 28 C LIG 1 7.230 0.426 0.785 0.00 0.00 +0.000 A ATOM 29 C LIG 1 6.203 0.865 1.619 0.00 0.00 +0.000 A ATOM 30 C LIG 1 4.951 1.173 1.084 0.00 0.00 +0.003 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 7