REMARK Name = BDB005845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.703 1.716 0.706 0.00 0.00 +0.140 A ATOM 2 N LIG 1 -0.419 0.359 0.673 0.00 0.00 -0.323 N ATOM 3 C LIG 1 -1.581 -0.319 0.333 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.498 0.702 0.086 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -3.794 0.417 -0.337 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -4.084 -0.923 -0.482 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -3.217 -1.939 -0.235 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.956 -1.663 0.191 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -1.948 1.927 0.322 0.00 0.00 -0.229 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.423 -1.342 -0.930 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -5.692 -2.648 -1.049 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -5.068 -3.414 -0.859 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.962 -2.746 -1.464 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.569 -3.781 -1.684 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -7.471 -1.476 -1.603 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -6.416 -0.576 -1.238 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.131 -2.821 0.482 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.875 -3.236 1.796 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.092 -4.363 2.026 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.253 -4.870 3.628 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.409 -5.056 0.936 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.174 -4.700 -0.349 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.603 -3.607 -0.543 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 0.282 2.791 1.125 0.00 0.00 +0.187 C BRANCH 24 25 ATOM 25 C LIG 1 0.324 2.990 2.627 0.00 0.00 +0.025 C ATOM 26 C LIG 1 -0.688 3.856 3.341 0.00 0.00 +0.007 C ATOM 27 C LIG 1 0.746 4.303 3.245 0.00 0.00 +0.007 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 O LIG 1 -0.085 4.027 0.491 0.00 0.00 -0.369 OA BRANCH 28 30 ATOM 29 C LIG 1 -0.128 5.451 -1.418 0.00 0.00 +0.034 C ATOM 30 C LIG 1 0.310 4.106 -0.875 0.00 0.00 +0.157 C ENDBRANCH 28 30 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 2 31 ATOM 31 C LIG 1 0.880 -0.237 0.947 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 1.641 -0.687 -0.314 0.00 0.00 +0.009 C ATOM 33 C LIG 1 2.822 -1.585 0.086 0.00 0.00 +0.005 C ATOM 34 C LIG 1 3.618 -2.051 -1.131 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.110 -0.867 -1.971 0.00 0.00 -0.014 C ATOM 36 C LIG 1 4.859 -1.358 -3.209 0.00 0.00 +0.007 C ATOM 37 C LIG 1 2.939 0.039 -2.369 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.140 0.501 -1.152 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 8