REMARK Name = BDB047934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.908 0.030 0.133 0.00 0.00 +0.215 C ATOM 2 N LIG 1 0.189 0.443 0.888 0.00 0.00 -0.301 N ATOM 3 C LIG 1 -0.038 1.432 1.932 0.00 0.00 +0.132 C ATOM 4 O LIG 1 -2.044 0.455 0.352 0.00 0.00 -0.276 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.586 0.194 0.517 0.00 0.00 +0.148 C BRANCH 5 6 ATOM 6 C LIG 1 2.177 1.286 -0.385 0.00 0.00 +0.248 C BRANCH 6 7 ATOM 7 O LIG 1 3.496 0.944 -0.818 0.00 0.00 -0.490 OA BRANCH 7 8 ATOM 8 C LIG 1 4.527 1.075 0.070 0.00 0.00 +0.121 A ATOM 9 C LIG 1 4.495 1.776 1.274 0.00 0.00 +0.046 A ATOM 10 C LIG 1 5.623 1.808 2.103 0.00 0.00 +0.007 A ATOM 11 C LIG 1 6.799 1.141 1.737 0.00 0.00 -0.042 A ATOM 12 C LIG 1 6.835 0.464 0.513 0.00 0.00 +0.007 A ATOM 13 C LIG 1 5.708 0.435 -0.311 0.00 0.00 +0.046 A BRANCH 11 14 ATOM 14 C LIG 1 8.014 1.166 2.636 0.00 0.00 +0.083 C BRANCH 14 15 ATOM 15 C LIG 1 9.011 2.216 2.266 0.00 0.00 +0.058 A ATOM 16 C LIG 1 10.193 2.039 1.659 0.00 0.00 +0.204 A ATOM 17 N LIG 1 10.925 3.172 1.494 0.00 0.00 -0.287 N ATOM 18 H LIG 1 11.833 3.228 1.065 0.00 0.00 +0.172 HD ATOM 19 C LIG 1 10.357 4.324 1.986 0.00 0.00 +0.291 A ATOM 20 O LIG 1 10.842 5.443 1.961 0.00 0.00 -0.260 OA ATOM 21 S LIG 1 8.791 3.906 2.686 0.00 0.00 -0.028 S BRANCH 16 22 ATOM 22 O LIG 1 10.695 0.855 1.223 0.00 0.00 -0.493 OA ATOM 23 H LIG 1 11.574 1.030 0.852 0.00 0.00 +0.294 HD ENDBRANCH 16 22 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 2 5 BRANCH 1 24 ATOM 24 C LIG 1 -0.639 -0.982 -0.976 0.00 0.00 +0.096 C BRANCH 24 25 ATOM 25 C LIG 1 -1.909 -1.454 -1.692 0.00 0.00 +0.009 C BRANCH 25 26 ATOM 26 C LIG 1 -2.741 -2.406 -0.826 0.00 0.00 +0.002 C BRANCH 26 27 ATOM 27 C LIG 1 -3.991 -2.953 -1.530 0.00 0.00 +0.014 C BRANCH 27 28 ATOM 28 C LIG 1 -5.012 -1.894 -1.995 0.00 0.00 +0.055 C BRANCH 28 29 ATOM 29 S LIG 1 -6.374 -2.780 -2.850 0.00 0.00 -0.085 S BRANCH 29 30 ATOM 30 C LIG 1 -7.153 -1.436 -3.684 0.00 0.00 +0.187 C ATOM 31 O LIG 1 -6.564 -0.390 -3.927 0.00 0.00 -0.286 OA ATOM 32 C LIG 1 -8.548 -1.726 -4.159 0.00 0.00 +0.099 C ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 C LIG 1 -5.503 -0.933 -0.890 0.00 0.00 +0.026 C BRANCH 33 34 ATOM 34 C LIG 1 -5.956 -1.516 0.454 0.00 0.00 +0.078 C BRANCH 34 35 ATOM 35 S LIG 1 -7.550 -2.388 0.471 0.00 0.00 -0.088 S BRANCH 35 37 ATOM 36 C LIG 1 -9.022 -0.213 1.298 0.00 0.00 +0.099 C ATOM 37 C LIG 1 -8.617 -1.040 0.112 0.00 0.00 +0.186 C ATOM 38 O LIG 1 -8.983 -0.807 -1.033 0.00 0.00 -0.286 OA ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 18