REMARK Name = BDB031480 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.685 -0.664 -0.238 0.00 0.00 -0.013 A ATOM 2 C LIG 1 3.118 0.363 0.540 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.741 0.516 0.530 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.920 1.475 1.272 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.397 1.270 0.900 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.536 0.123 -0.001 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.365 2.250 2.097 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.892 -0.300 -0.203 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.431 -1.308 -0.969 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.642 -2.126 -1.676 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.816 -1.492 -0.990 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.181 0.500 -1.343 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.076 -0.375 -1.989 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.659 -0.037 -3.213 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.348 1.178 -3.817 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.078 1.601 -5.315 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.450 2.052 -3.213 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.866 1.713 -1.990 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 5.744 -1.175 1.135 0.00 0.00 +0.046 C ATOM 20 C LIG 1 5.199 -0.872 -0.267 0.00 0.00 +0.085 C ATOM 21 C LIG 1 5.905 0.346 -0.874 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 5.511 -2.001 -1.091 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 6.478 -2.100 -1.106 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -1.335 -0.870 0.657 0.00 0.00 -0.344 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.823 -1.583 1.804 0.00 0.00 +0.126 C ATOM 26 C LIG 1 -0.199 -2.974 1.537 0.00 0.00 +0.063 C ATOM 27 C LIG 1 -0.907 -3.478 2.811 0.00 0.00 +0.119 C ATOM 28 C LIG 1 -1.907 -2.319 2.630 0.00 0.00 +0.063 C BRANCH 27 29 ATOM 29 O LIG 1 -1.449 -4.809 2.767 0.00 0.00 -0.392 OA ATOM 30 H LIG 1 -1.949 -4.867 1.935 0.00 0.00 +0.210 HD ENDBRANCH 27 29 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 31 ATOM 31 C LIG 1 -1.496 1.845 1.667 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 C LIG 1 -2.710 2.248 0.861 0.00 0.00 +0.059 A ATOM 33 N LIG 1 -2.671 3.455 0.237 0.00 0.00 -0.257 NA ATOM 34 C LIG 1 -3.733 3.799 -0.531 0.00 0.00 +0.130 A ATOM 35 C LIG 1 -4.849 2.997 -0.709 0.00 0.00 +0.070 A ATOM 36 C LIG 1 -4.882 1.769 -0.052 0.00 0.00 +0.022 A ATOM 37 C LIG 1 -3.802 1.389 0.744 0.00 0.00 +0.026 A BRANCH 35 38 ATOM 38 C LIG 1 -5.927 3.426 -1.539 0.00 0.00 +0.101 C ATOM 39 N LIG 1 -6.809 3.775 -2.208 0.00 0.00 -0.191 NA ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 9