REMARK Name = BDB060738 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.302 0.839 0.118 0.00 0.00 -0.487 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.489 1.503 0.267 0.00 0.00 +0.125 A ATOM 3 C LIG 1 2.606 0.661 0.367 0.00 0.00 +0.092 A ATOM 4 C LIG 1 3.846 1.242 0.519 0.00 0.00 +0.143 A ATOM 5 O LIG 1 5.040 0.569 0.630 0.00 0.00 -0.451 OA ATOM 6 C LIG 1 6.017 1.550 0.760 0.00 0.00 +0.176 C ATOM 7 C LIG 1 5.408 2.907 0.733 0.00 0.00 +0.231 C ATOM 8 O LIG 1 5.942 3.991 0.823 0.00 0.00 -0.283 OA ATOM 9 C LIG 1 7.333 1.346 0.910 0.00 0.00 +0.058 C ATOM 10 C LIG 1 3.988 2.624 0.571 0.00 0.00 +0.068 A ATOM 11 C LIG 1 2.912 3.482 0.477 0.00 0.00 +0.019 A ATOM 12 C LIG 1 1.645 2.905 0.322 0.00 0.00 +0.046 A BRANCH 9 13 ATOM 13 C LIG 1 7.996 0.037 0.959 0.00 0.00 -0.021 A ATOM 14 C LIG 1 7.658 -1.008 0.088 0.00 0.00 +0.009 A ATOM 15 C LIG 1 8.336 -2.230 0.146 0.00 0.00 +0.016 A ATOM 16 C LIG 1 9.364 -2.407 1.069 0.00 0.00 +0.018 A ATOM 17 BR LIG 1 10.282 -4.058 1.147 0.00 0.00 -0.050 Br ATOM 18 C LIG 1 9.724 -1.373 1.929 0.00 0.00 +0.016 A ATOM 19 C LIG 1 9.045 -0.153 1.869 0.00 0.00 +0.009 A ENDBRANCH 9 13 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -0.882 1.625 0.008 0.00 0.00 +0.264 C BRANCH 20 27 ATOM 21 C LIG 1 -3.691 -1.301 -2.947 0.00 0.00 +0.047 C ATOM 22 C LIG 1 -3.435 -0.738 -1.579 0.00 0.00 -0.008 A ATOM 23 C LIG 1 -4.247 -1.042 -0.473 0.00 0.00 +0.128 A ATOM 24 C LIG 1 -3.900 -0.585 0.809 0.00 0.00 -0.008 A ATOM 25 C LIG 1 -4.658 -0.989 2.041 0.00 0.00 +0.047 C ATOM 26 C LIG 1 -2.818 0.298 0.949 0.00 0.00 +0.014 A ATOM 27 C LIG 1 -2.053 0.687 -0.156 0.00 0.00 -0.010 A ATOM 28 C LIG 1 -2.358 0.147 -1.411 0.00 0.00 +0.014 A BRANCH 23 29 ATOM 29 O LIG 1 -5.323 -1.875 -0.636 0.00 0.00 -0.475 OA BRANCH 29 30 ATOM 30 C LIG 1 -6.586 -1.220 -0.848 0.00 0.00 +0.200 C ATOM 31 C LIG 1 -7.114 -1.684 -2.219 0.00 0.00 +0.067 C ATOM 32 C LIG 1 -7.557 -1.798 0.201 0.00 0.00 +0.067 C BRANCH 30 33 ATOM 33 C LIG 1 -6.676 0.328 -0.765 0.00 0.00 +0.348 C ATOM 34 O LIG 1 -7.017 0.990 0.206 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 -6.313 0.964 -1.900 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 -6.355 1.913 -1.658 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 20 27 ENDBRANCH 1 20 TORSDOF 8