REMARK Name = BDB005511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.645 0.143 0.847 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.906 -0.134 -0.309 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.371 -0.322 0.120 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.704 -0.638 -0.427 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.497 -0.592 0.834 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -1.703 -0.354 1.990 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.013 -0.383 3.170 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.371 -0.157 1.467 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.864 0.142 1.927 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.902 -0.819 0.867 0.00 0.00 +0.101 A ATOM 11 C LIG 1 -4.762 -0.178 1.776 0.00 0.00 +0.237 A ATOM 12 N LIG 1 -6.102 -0.391 1.834 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 -6.620 -1.275 0.954 0.00 0.00 +0.134 A ATOM 14 C LIG 1 -5.866 -1.935 0.001 0.00 0.00 +0.061 A ATOM 15 CL LIG 1 -6.598 -3.031 -1.099 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 -4.494 -1.700 -0.048 0.00 0.00 +0.050 A BRANCH 11 17 ATOM 17 O LIG 1 -4.265 0.887 2.499 0.00 0.00 -0.478 OA ATOM 18 C LIG 1 -4.998 1.122 3.696 0.00 0.00 +0.279 C ENDBRANCH 11 17 ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.182 0.354 -1.472 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.422 -0.078 -2.788 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.854 0.823 -3.765 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.050 2.162 -3.437 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.578 3.269 -4.643 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.820 2.609 -2.139 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.388 1.710 -1.161 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 5.696 1.065 1.073 0.00 0.00 +0.321 A ATOM 27 N LIG 1 5.378 -0.238 1.031 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 4.060 -0.520 0.970 0.00 0.00 +0.231 A ATOM 29 C LIG 1 3.066 0.440 0.907 0.00 0.00 +0.097 A ATOM 30 C LIG 1 3.519 1.738 0.986 0.00 0.00 +0.133 A ATOM 31 N LIG 1 4.823 2.080 1.047 0.00 0.00 -0.202 NA BRANCH 26 33 ATOM 32 C LIG 1 7.911 0.354 1.272 0.00 0.00 +0.280 C ATOM 33 O LIG 1 7.018 1.448 1.124 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 3.670 -1.848 0.915 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 4.723 -2.761 1.206 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 1.330 -0.151 -1.704 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.698 1.239 -2.220 0.00 0.00 +0.030 C ATOM 38 C LIG 1 2.412 -1.181 -2.021 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7