REMARK Name = BDB062837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.132 -0.841 5.942 0.00 0.00 +0.047 C ATOM 2 C LIG 1 1.081 -1.295 4.968 0.00 0.00 -0.010 A ATOM 3 C LIG 1 1.203 -1.065 3.591 0.00 0.00 +0.123 A ATOM 4 N LIG 1 0.248 -1.456 2.724 0.00 0.00 -0.227 NA ATOM 5 C LIG 1 -0.839 -2.128 3.201 0.00 0.00 +0.131 A ATOM 6 C LIG 1 -1.042 -2.400 4.555 0.00 0.00 -0.020 A ATOM 7 C LIG 1 -2.237 -3.137 5.080 0.00 0.00 +0.046 C ATOM 8 C LIG 1 -0.051 -1.971 5.439 0.00 0.00 +0.012 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -1.800 -2.641 2.157 0.00 0.00 +0.265 C ATOM 10 N LIG 1 -2.110 -1.850 1.049 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -2.994 -2.387 0.012 0.00 0.00 +0.127 C ATOM 12 C LIG 1 -2.681 -1.829 -1.390 0.00 0.00 +0.125 C ATOM 13 N LIG 1 -2.569 -0.334 -1.428 0.00 0.00 -0.311 N ATOM 14 C LIG 1 -2.623 0.306 -0.090 0.00 0.00 +0.125 C ATOM 15 C LIG 1 -1.711 -0.449 0.892 0.00 0.00 +0.127 C ATOM 16 O LIG 1 -2.298 -3.758 2.305 0.00 0.00 -0.268 OA BRANCH 13 17 ATOM 17 C LIG 1 -3.469 0.230 -2.353 0.00 0.00 +0.148 A ATOM 18 C LIG 1 -3.239 0.208 -3.729 0.00 0.00 +0.145 A ATOM 19 C LIG 1 -4.172 0.785 -4.603 0.00 0.00 +0.033 A ATOM 20 C LIG 1 -5.319 1.371 -4.089 0.00 0.00 +0.022 A ATOM 21 C LIG 1 -5.477 1.369 -2.719 0.00 0.00 +0.113 A ATOM 22 N LIG 1 -4.584 0.826 -1.860 0.00 0.00 -0.238 NA BRANCH 18 23 ATOM 23 S LIG 1 -1.758 -0.434 -4.435 0.00 0.00 +0.059 S ATOM 24 O LIG 1 -1.435 0.371 -5.594 0.00 0.00 -0.153 OA ATOM 25 O LIG 1 -1.904 -1.869 -4.523 0.00 0.00 -0.153 OA BRANCH 23 26 ATOM 26 N LIG 1 -0.537 -0.097 -3.333 0.00 0.00 -0.203 NA ATOM 27 H LIG 1 -0.917 0.016 -2.384 0.00 0.00 +0.144 HD ATOM 28 H LIG 1 0.011 0.708 -3.638 0.00 0.00 +0.144 HD ENDBRANCH 23 26 ENDBRANCH 18 23 ENDBRANCH 13 17 ENDBRANCH 5 9 BRANCH 3 29 ATOM 29 N LIG 1 2.360 -0.420 3.118 0.00 0.00 -0.326 N ATOM 30 H LIG 1 3.159 -0.974 3.416 0.00 0.00 +0.148 HD BRANCH 29 31 ATOM 31 C LIG 1 2.410 -0.084 1.688 0.00 0.00 +0.075 C ATOM 32 C LIG 1 3.868 -0.071 1.218 0.00 0.00 +0.041 C ATOM 33 C LIG 1 3.934 0.222 -0.282 0.00 0.00 +0.107 C ATOM 34 N LIG 1 2.927 1.222 -0.680 0.00 0.00 -0.329 N ATOM 35 C LIG 1 2.466 2.116 0.381 0.00 0.00 +0.107 C ATOM 36 C LIG 1 1.765 1.296 1.465 0.00 0.00 +0.041 C BRANCH 34 37 ATOM 37 C LIG 1 3.050 1.663 -2.004 0.00 0.00 +0.047 A ATOM 38 C LIG 1 3.423 2.957 -2.427 0.00 0.00 +0.073 A ATOM 39 C LIG 1 3.480 3.273 -3.799 0.00 0.00 +0.021 A ATOM 40 C LIG 1 3.180 2.319 -4.769 0.00 0.00 +0.001 A ATOM 41 C LIG 1 2.829 1.037 -4.376 0.00 0.00 +0.002 A ATOM 42 C LIG 1 2.771 0.719 -3.016 0.00 0.00 +0.024 A BRANCH 38 43 ATOM 43 C LIG 1 3.812 3.995 -1.517 0.00 0.00 +0.101 C ATOM 44 N LIG 1 4.123 4.856 -0.801 0.00 0.00 -0.191 NA ENDBRANCH 38 43 ENDBRANCH 34 37 ENDBRANCH 29 31 ENDBRANCH 3 29 TORSDOF 8