REMARK Name = BDB005725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.917 -0.472 -1.257 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.156 0.324 -0.868 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.279 1.647 -0.839 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -1.646 1.546 -1.082 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -2.466 2.672 -1.064 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.824 3.863 -0.799 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -0.491 3.996 -0.579 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 0.311 2.898 -0.606 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.007 0.258 -1.330 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.591 5.119 -0.755 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -1.951 6.267 -0.499 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -0.967 6.385 -0.327 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -2.873 7.238 -0.521 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -2.670 8.427 -0.334 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -4.094 6.670 -0.793 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -3.862 5.263 -0.942 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 1.727 3.162 -0.427 0.00 0.00 +0.022 A ATOM 18 C LIG 1 2.631 3.098 -1.497 0.00 0.00 +0.033 A ATOM 19 C LIG 1 3.981 3.356 -1.276 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 5.106 3.264 -2.567 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 4.393 3.679 0.007 0.00 0.00 +0.130 A ATOM 22 N LIG 1 3.552 3.763 1.065 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 2.242 3.519 0.819 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -2.176 -2.450 -1.874 0.00 0.00 +0.112 C ATOM 25 N LIG 1 -0.880 -1.823 -1.473 0.00 0.00 -0.294 N ATOM 26 C LIG 1 0.211 -2.445 -2.228 0.00 0.00 +0.108 C ATOM 27 C LIG 1 -0.345 -3.784 -2.688 0.00 0.00 +0.021 C ATOM 28 C LIG 1 -1.793 -3.457 -2.979 0.00 0.00 +0.029 C BRANCH 24 31 ATOM 29 C LIG 1 -1.311 -3.691 1.116 0.00 0.00 +0.069 C ATOM 30 C LIG 1 -2.636 -3.639 0.461 0.00 0.00 +0.086 A ATOM 31 C LIG 1 -3.005 -3.098 -0.802 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -4.372 -3.305 -0.844 0.00 0.00 +0.139 A ATOM 33 C LIG 1 -5.425 -2.998 -1.830 0.00 0.00 +0.089 C ATOM 34 O LIG 1 -4.777 -3.939 0.283 0.00 0.00 -0.359 OA ATOM 35 N LIG 1 -3.693 -4.152 1.105 0.00 0.00 -0.083 NA ENDBRANCH 24 31 ENDBRANCH 1 25 BRANCH 2 36 ATOM 36 C LIG 1 1.466 -0.142 -0.447 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 1.482 -0.978 0.847 0.00 0.00 +0.009 C ATOM 38 C LIG 1 0.856 -0.207 2.027 0.00 0.00 +0.005 C ATOM 39 C LIG 1 1.381 -0.713 3.365 0.00 0.00 +0.003 C ATOM 40 C LIG 1 2.892 -0.459 3.501 0.00 0.00 -0.014 C ATOM 41 C LIG 1 3.494 -1.413 4.532 0.00 0.00 +0.007 C ATOM 42 C LIG 1 3.629 -0.546 2.152 0.00 0.00 +0.003 C ATOM 43 C LIG 1 2.914 -1.461 1.163 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 6