REMARK Name = BDB005413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.086 -0.258 0.878 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.010 0.601 0.759 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.090 -0.215 0.637 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.551 -0.118 0.444 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.891 -1.577 0.463 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.740 -2.411 0.568 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.670 -3.630 0.567 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.638 -1.492 0.699 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.706 -1.535 0.837 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.193 -2.070 0.155 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.380 -1.494 0.662 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -5.413 -0.430 1.724 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.627 -1.974 0.211 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.711 -3.036 -0.685 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.546 -3.637 -1.137 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.641 -4.952 -2.244 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.301 -3.166 -0.721 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.920 0.584 -0.854 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.569 0.054 -2.109 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.900 0.726 -3.289 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.583 1.936 -3.227 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.990 2.766 -4.677 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.936 2.482 -1.995 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.604 1.811 -0.816 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.084 0.344 2.258 0.00 0.00 +0.131 A ATOM 26 C LIG 1 2.483 0.148 1.004 0.00 0.00 +0.060 A ATOM 27 C LIG 1 3.264 0.279 -0.150 0.00 0.00 +0.028 A ATOM 28 C LIG 1 4.610 0.636 -0.042 0.00 0.00 +0.038 A ATOM 29 C LIG 1 5.189 0.890 1.207 0.00 0.00 +0.016 A ATOM 30 C LIG 1 4.421 0.740 2.361 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 5.398 0.818 -1.278 0.00 0.00 +0.246 C ATOM 32 N LIG 1 6.531 0.029 -1.476 0.00 0.00 -0.304 N ATOM 33 C LIG 1 7.283 0.246 -2.700 0.00 0.00 +0.132 C ATOM 34 C LIG 1 6.735 -1.261 -0.829 0.00 0.00 +0.132 C ATOM 35 O LIG 1 5.010 1.678 -2.065 0.00 0.00 -0.270 OA ENDBRANCH 28 31 BRANCH 25 37 ATOM 36 C LIG 1 2.484 -1.078 3.956 0.00 0.00 +0.277 C ATOM 37 O LIG 1 2.349 0.238 3.412 0.00 0.00 -0.494 OA ENDBRANCH 25 37 ENDBRANCH 1 26 BRANCH 2 38 ATOM 38 C LIG 1 -0.051 2.058 0.720 0.00 0.00 +0.083 C ATOM 39 C LIG 1 0.512 2.626 -0.582 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.556 2.736 1.946 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6