REMARK Name = BDB054298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.365 0.703 0.621 0.00 0.00 +0.035 A ATOM 2 C LIG 1 -0.606 1.255 1.618 0.00 0.00 +0.023 A ATOM 3 C LIG 1 0.785 1.282 1.568 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.485 0.764 0.533 0.00 0.00 -0.046 A ATOM 5 C LIG 1 0.742 0.185 -0.518 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -0.601 0.158 -0.473 0.00 0.00 +0.023 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -4.555 -0.016 -0.937 0.00 0.00 -0.269 N ATOM 8 H LIG 1 -3.846 -0.298 -1.634 0.00 0.00 +0.156 HD ATOM 9 C LIG 1 -4.035 0.501 0.332 0.00 0.00 +0.308 C ATOM 10 N LIG 1 -2.724 0.600 0.474 0.00 0.00 -0.269 N ATOM 11 H LIG 1 -2.941 0.959 1.784 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 -4.979 0.799 1.165 0.00 0.00 -0.252 OA BRANCH 7 16 ATOM 13 C LIG 1 -8.642 -0.321 -1.790 0.00 0.00 -0.047 A ATOM 14 C LIG 1 -8.163 0.792 -1.154 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -6.818 0.894 -0.853 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.918 -0.125 -1.187 0.00 0.00 +0.035 A ATOM 17 C LIG 1 -6.417 -1.222 -1.821 0.00 0.00 +0.023 A ATOM 18 C LIG 1 -7.758 -1.316 -2.114 0.00 0.00 +0.005 A BRANCH 13 19 ATOM 19 C LIG 1 -10.072 -0.509 -2.130 0.00 0.00 +0.038 C BRANCH 19 21 ATOM 20 C LIG 1 -12.304 -1.253 -1.485 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -10.865 -1.127 -1.005 0.00 0.00 -0.013 C ATOM 22 C LIG 1 -10.865 -0.274 0.227 0.00 0.00 +0.007 C ENDBRANCH 19 21 ENDBRANCH 13 19 ENDBRANCH 7 16 ENDBRANCH 1 10 BRANCH 4 23 ATOM 23 C LIG 1 2.967 0.773 0.427 0.00 0.00 +0.054 C BRANCH 23 24 ATOM 24 C LIG 1 3.445 -0.594 0.909 0.00 0.00 +0.107 C BRANCH 24 25 ATOM 25 N LIG 1 4.897 -0.716 0.780 0.00 0.00 -0.328 N ATOM 26 H LIG 1 5.266 -1.321 0.022 0.00 0.00 +0.147 HD BRANCH 25 27 ATOM 27 C LIG 1 5.806 -0.065 1.636 0.00 0.00 +0.134 A ATOM 28 C LIG 1 7.156 -0.150 1.454 0.00 0.00 +0.098 A ATOM 29 C LIG 1 8.006 0.463 2.351 0.00 0.00 +0.234 A ATOM 30 O LIG 1 9.212 0.247 1.960 0.00 0.00 -0.435 OA ATOM 31 C LIG 1 9.270 -0.470 0.849 0.00 0.00 +0.157 A ATOM 32 N LIG 1 7.488 1.149 3.418 0.00 0.00 -0.200 NA ATOM 33 C LIG 1 6.157 1.230 3.592 0.00 0.00 +0.227 A ATOM 34 C LIG 1 7.984 -0.748 0.488 0.00 0.00 +0.099 A ATOM 35 CL LIG 1 7.422 -1.674 -0.905 0.00 0.00 -0.079 Cl ATOM 36 N LIG 1 5.346 0.631 2.711 0.00 0.00 -0.220 NA BRANCH 31 37 ATOM 37 C LIG 1 10.496 -0.866 0.172 0.00 0.00 +0.019 A ATOM 38 C LIG 1 11.692 -0.514 0.812 0.00 0.00 +0.011 A ATOM 39 C LIG 1 12.924 -0.835 0.275 0.00 0.00 +0.001 A ATOM 40 C LIG 1 13.021 -1.521 -0.925 0.00 0.00 +0.000 A ATOM 41 C LIG 1 11.861 -1.867 -1.554 0.00 0.00 +0.001 A ATOM 42 C LIG 1 10.623 -1.537 -0.999 0.00 0.00 +0.011 A ENDBRANCH 31 37 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 9