REMARK Name = BDB006454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.708 -0.306 0.091 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.166 -1.058 -0.961 0.00 0.00 +0.023 A ATOM 3 C LIG 1 1.055 -0.665 -1.552 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.849 -1.197 -2.615 0.00 0.00 -0.022 A ATOM 5 C LIG 1 2.958 -0.375 -2.755 0.00 0.00 +0.020 A ATOM 6 N LIG 1 2.865 0.624 -1.803 0.00 0.00 -0.339 N ATOM 7 C LIG 1 4.098 -0.484 -3.710 0.00 0.00 +0.064 C ATOM 8 C LIG 1 1.546 -2.409 -3.425 0.00 0.00 +0.046 C ATOM 9 C LIG 1 1.705 0.469 -1.061 0.00 0.00 +0.050 A ATOM 10 C LIG 1 1.182 1.220 0.007 0.00 0.00 +0.027 A ATOM 11 C LIG 1 -0.030 0.814 0.576 0.00 0.00 +0.015 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 -2.805 0.243 1.196 0.00 0.00 -0.305 N ATOM 13 H LIG 1 -2.607 1.192 0.912 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -2.000 -0.753 0.680 0.00 0.00 +0.245 C ATOM 15 O LIG 1 -2.307 -1.940 0.663 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 -4.176 -0.032 1.607 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 C LIG 1 -5.106 0.301 0.449 0.00 0.00 -0.027 A ATOM 18 C LIG 1 -5.508 -0.730 -0.420 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -6.341 -0.482 -1.523 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -6.766 0.832 -1.756 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -6.363 1.868 -0.916 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -5.533 1.607 0.175 0.00 0.00 +0.005 A BRANCH 19 23 ATOM 23 C LIG 1 -6.747 -1.629 -2.431 0.00 0.00 +0.013 C ATOM 24 C LIG 1 -6.203 -1.440 -3.849 0.00 0.00 +0.012 C ATOM 25 C LIG 1 -8.266 -1.823 -2.451 0.00 0.00 +0.012 C ENDBRANCH 19 23 ENDBRANCH 16 17 BRANCH 16 26 ATOM 26 C LIG 1 -4.475 0.711 2.926 0.00 0.00 +0.027 C BRANCH 26 27 ATOM 27 C LIG 1 -5.837 0.339 3.523 0.00 0.00 +0.002 C BRANCH 27 29 ATOM 28 C LIG 1 -5.240 0.761 5.971 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -6.162 1.103 4.810 0.00 0.00 -0.003 C ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 16 26 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 6 30 ATOM 30 C LIG 1 3.819 1.722 -1.635 0.00 0.00 +0.157 C BRANCH 30 31 ATOM 31 C LIG 1 5.092 1.305 -0.937 0.00 0.00 -0.028 A ATOM 32 C LIG 1 6.333 1.696 -1.460 0.00 0.00 +0.006 A ATOM 33 C LIG 1 7.523 1.346 -0.813 0.00 0.00 +0.009 A ATOM 34 C LIG 1 7.512 0.604 0.377 0.00 0.00 -0.018 A ATOM 35 C LIG 1 6.267 0.228 0.902 0.00 0.00 +0.009 A ATOM 36 C LIG 1 5.074 0.578 0.260 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 8.766 0.232 1.054 0.00 0.00 -0.018 A ATOM 38 C LIG 1 9.038 -1.105 1.389 0.00 0.00 +0.008 A ATOM 39 C LIG 1 10.227 -1.459 2.032 0.00 0.00 +0.001 A ATOM 40 C LIG 1 11.165 -0.481 2.352 0.00 0.00 +0.000 A ATOM 41 C LIG 1 10.916 0.850 2.029 0.00 0.00 +0.001 A ATOM 42 C LIG 1 9.726 1.203 1.385 0.00 0.00 +0.008 A ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 6 30 TORSDOF 10