REMARK Name = BDB047022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.316 0.725 -1.321 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.009 0.671 0.036 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -1.203 0.115 0.458 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.128 -0.378 -0.471 0.00 0.00 -0.043 A ATOM 5 C LIG 1 -1.816 -0.307 -1.834 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.608 0.254 -2.254 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.466 1.243 -1.848 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 2.670 1.044 -1.094 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 3.131 -0.414 -1.150 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 3.634 -1.864 1.845 0.00 0.00 +0.088 C ATOM 11 C LIG 1 4.537 -1.243 0.861 0.00 0.00 +0.126 A ATOM 12 C LIG 1 4.371 -0.641 -0.368 0.00 0.00 +0.086 A ATOM 13 N LIG 1 5.593 -0.230 -0.846 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 6.453 -0.607 0.083 0.00 0.00 +0.228 A ATOM 15 O LIG 1 5.872 -1.231 1.157 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 7.904 -0.445 0.116 0.00 0.00 +0.037 A ATOM 17 C LIG 1 8.541 0.277 -0.901 0.00 0.00 +0.014 A ATOM 18 C LIG 1 9.931 0.445 -0.902 0.00 0.00 +0.009 A ATOM 19 C LIG 1 10.728 -0.107 0.113 0.00 0.00 -0.018 A ATOM 20 C LIG 1 10.085 -0.829 1.131 0.00 0.00 +0.009 A ATOM 21 C LIG 1 8.694 -0.996 1.134 0.00 0.00 +0.014 A BRANCH 19 22 ATOM 22 C LIG 1 12.191 0.065 0.110 0.00 0.00 -0.018 A ATOM 23 C LIG 1 12.954 -0.249 -1.029 0.00 0.00 +0.008 A ATOM 24 C LIG 1 14.341 -0.085 -1.036 0.00 0.00 +0.001 A ATOM 25 C LIG 1 14.992 0.395 0.097 0.00 0.00 +0.000 A ATOM 26 C LIG 1 14.257 0.711 1.237 0.00 0.00 +0.001 A ATOM 27 C LIG 1 12.868 0.547 1.242 0.00 0.00 +0.008 A ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 28 ATOM 28 C LIG 1 -3.439 -0.973 -0.011 0.00 0.00 +0.094 C BRANCH 28 29 ATOM 29 C LIG 1 -4.659 -0.014 0.140 0.00 0.00 +0.207 C ATOM 30 C LIG 1 -4.983 0.683 -1.196 0.00 0.00 +0.068 C BRANCH 29 31 ATOM 31 C LIG 1 -4.332 0.965 1.293 0.00 0.00 +0.349 C ATOM 32 O LIG 1 -4.647 0.784 2.463 0.00 0.00 -0.246 OA BRANCH 31 33 ATOM 33 O LIG 1 -3.623 2.067 0.947 0.00 0.00 -0.478 OA ATOM 34 H LIG 1 -3.285 2.089 0.031 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 29 31 BRANCH 29 35 ATOM 35 O LIG 1 -5.724 -0.931 0.494 0.00 0.00 -0.474 OA BRANCH 35 36 ATOM 36 C LIG 1 -7.030 -0.539 0.461 0.00 0.00 +0.122 A ATOM 37 C LIG 1 -7.925 -1.505 0.007 0.00 0.00 +0.046 A ATOM 38 C LIG 1 -9.296 -1.232 -0.078 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -9.813 0.014 0.307 0.00 0.00 -0.042 A ATOM 40 C LIG 1 -8.894 0.963 0.795 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -7.522 0.690 0.879 0.00 0.00 +0.046 A BRANCH 39 42 ATOM 42 C LIG 1 -11.311 0.357 0.225 0.00 0.00 -0.013 C ATOM 43 C LIG 1 -11.512 1.576 -0.701 0.00 0.00 +0.015 C ATOM 44 C LIG 1 -11.847 0.692 1.633 0.00 0.00 +0.015 C ATOM 45 C LIG 1 -12.183 -0.789 -0.337 0.00 0.00 +0.015 C ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 13