REMARK Name = BDB005031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.978 -0.971 -0.858 0.00 0.00 -0.029 A ATOM 2 C LIG 1 0.617 -0.758 -0.578 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.144 -1.721 0.100 0.00 0.00 +0.034 A ATOM 4 C LIG 1 0.471 -2.907 0.498 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.825 -3.128 0.231 0.00 0.00 +0.002 A ATOM 6 C LIG 1 2.575 -2.165 -0.440 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -1.505 -1.426 0.326 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -1.829 -0.535 -0.027 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -2.416 -2.173 1.051 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -2.191 -3.188 1.699 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.798 -1.623 1.057 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -4.373 -1.084 -0.107 0.00 0.00 +0.036 A ATOM 13 C LIG 1 -5.678 -0.565 -0.114 0.00 0.00 +0.031 A ATOM 14 C LIG 1 -6.376 -0.610 1.106 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -5.821 -1.162 2.266 0.00 0.00 +0.003 A ATOM 16 C LIG 1 -4.532 -1.678 2.241 0.00 0.00 +0.013 A BRANCH 13 17 ATOM 17 N LIG 1 -6.248 -0.031 -1.256 0.00 0.00 -0.325 N ATOM 18 C LIG 1 -7.712 0.036 -1.427 0.00 0.00 +0.133 C ATOM 19 C LIG 1 -8.085 -0.114 -2.912 0.00 0.00 +0.178 C ATOM 20 O LIG 1 -7.500 0.878 -3.766 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 -6.231 1.352 -3.297 0.00 0.00 +0.178 C ATOM 22 C LIG 1 -5.457 0.333 -2.443 0.00 0.00 +0.133 C ENDBRANCH 13 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 23 ATOM 23 C LIG 1 2.794 0.093 -1.558 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 N LIG 1 3.373 1.014 -0.584 0.00 0.00 -0.324 N ATOM 25 H LIG 1 2.796 1.056 0.253 0.00 0.00 +0.148 HD BRANCH 24 29 ATOM 26 C LIG 1 7.230 2.174 2.114 0.00 0.00 +0.063 A ATOM 27 C LIG 1 6.631 1.353 1.135 0.00 0.00 +0.088 A ATOM 28 C LIG 1 5.297 1.633 0.776 0.00 0.00 +0.041 A ATOM 29 C LIG 1 4.710 0.788 -0.192 0.00 0.00 +0.130 A ATOM 30 N LIG 1 5.397 -0.200 -0.783 0.00 0.00 -0.220 NA ATOM 31 C LIG 1 6.653 -0.380 -0.384 0.00 0.00 +0.223 A ATOM 32 C LIG 1 4.615 2.724 1.373 0.00 0.00 +0.013 A ATOM 33 C LIG 1 5.224 3.522 2.332 0.00 0.00 +0.002 A ATOM 34 N LIG 1 7.296 0.333 0.547 0.00 0.00 -0.235 NA ATOM 35 C LIG 1 6.528 3.243 2.704 0.00 0.00 +0.015 A BRANCH 26 39 ATOM 36 N LIG 1 9.381 0.982 2.054 0.00 0.00 -0.325 N ATOM 37 H LIG 1 10.328 0.843 2.377 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 8.993 0.371 1.341 0.00 0.00 +0.145 HD ATOM 39 C LIG 1 8.635 1.984 2.597 0.00 0.00 +0.244 C ATOM 40 O LIG 1 9.120 2.707 3.462 0.00 0.00 -0.270 OA ENDBRANCH 26 39 ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 7