REMARK Name = BDB005823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.840 0.279 0.308 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.452 0.397 -0.173 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.928 1.643 0.203 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.057 2.114 1.073 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -0.105 3.322 1.748 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.279 3.994 1.476 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.234 3.578 0.604 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.070 2.407 -0.070 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.131 1.269 1.114 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 6.026 -0.713 0.415 0.00 0.00 +0.218 C ATOM 11 N LIG 1 4.667 -0.777 0.172 0.00 0.00 -0.298 N ATOM 12 C LIG 1 4.002 -0.958 -1.121 0.00 0.00 +0.130 C ATOM 13 C LIG 1 2.597 -0.302 -1.188 0.00 0.00 +0.091 C ATOM 14 C LIG 1 1.961 -0.619 -2.543 0.00 0.00 +0.029 C ATOM 15 N LIG 1 1.670 -0.738 -0.076 0.00 0.00 -0.292 N ATOM 16 C LIG 1 2.414 -1.427 1.036 0.00 0.00 +0.091 C ATOM 17 C LIG 1 1.599 -1.631 2.314 0.00 0.00 +0.029 C ATOM 18 C LIG 1 3.766 -0.745 1.335 0.00 0.00 +0.130 C ATOM 19 O LIG 1 6.453 -0.564 1.566 0.00 0.00 -0.275 OA BRANCH 10 21 ATOM 20 C LIG 1 7.148 0.491 -1.523 0.00 0.00 +0.017 C ATOM 21 C LIG 1 7.051 -0.802 -0.721 0.00 0.00 +0.069 C ATOM 22 C LIG 1 6.931 -2.049 -1.590 0.00 0.00 +0.017 C ENDBRANCH 10 21 ENDBRANCH 1 15 BRANCH 6 23 ATOM 23 C LIG 1 -1.558 5.281 2.137 0.00 0.00 +0.201 A ATOM 24 N LIG 1 -2.687 5.936 1.840 0.00 0.00 -0.270 N ATOM 25 H LIG 1 -3.400 5.651 1.189 0.00 0.00 +0.174 HD ATOM 26 C LIG 1 -2.685 7.061 2.567 0.00 0.00 +0.440 A ATOM 27 O LIG 1 -3.550 7.921 2.563 0.00 0.00 -0.221 OA ATOM 28 O LIG 1 -1.537 7.086 3.322 0.00 0.00 -0.295 OA ATOM 29 N LIG 1 -0.817 5.887 3.004 0.00 0.00 -0.053 NA ENDBRANCH 6 23 BRANCH 8 30 ATOM 30 C LIG 1 -3.091 2.106 -1.061 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -2.800 2.033 -2.430 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -3.814 1.753 -3.342 0.00 0.00 +0.060 A ATOM 33 CL LIG 1 -3.466 1.635 -5.018 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -5.101 1.566 -2.865 0.00 0.00 +0.130 A ATOM 35 N LIG 1 -5.432 1.647 -1.555 0.00 0.00 -0.261 NA ATOM 36 C LIG 1 -4.425 1.930 -0.692 0.00 0.00 +0.120 A ENDBRANCH 8 30 BRANCH 2 37 ATOM 37 C LIG 1 -1.163 -0.637 -0.906 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -2.400 -1.216 -0.190 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -2.021 -2.022 1.060 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -3.246 -2.651 1.724 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -4.044 -3.517 0.743 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -5.290 -4.089 1.418 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -4.427 -2.711 -0.504 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -3.201 -2.088 -1.169 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 6