REMARK Name = BDB008029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.427 0.522 1.077 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.830 -1.377 0.013 0.00 0.00 +0.131 A ATOM 3 C LIG 1 0.706 -0.545 0.033 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -0.100 -0.903 -1.107 0.00 0.00 +0.006 A ATOM 5 C LIG 1 0.558 -1.935 -1.776 0.00 0.00 +0.049 A ATOM 6 C LIG 1 0.057 -2.534 -2.940 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -1.156 -2.058 -3.440 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.842 -1.029 -2.808 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -1.807 -2.758 -4.873 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -1.324 -0.446 -1.644 0.00 0.00 +0.012 A ATOM 11 N LIG 1 1.713 -2.195 -1.086 0.00 0.00 -0.349 N ATOM 12 H LIG 1 2.399 -2.893 -1.343 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 2.953 -1.426 0.926 0.00 0.00 +0.356 C ATOM 14 O LIG 1 3.067 -0.762 1.946 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 3.862 -2.335 0.473 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 6.081 -1.452 0.878 0.00 0.00 +0.048 C ATOM 17 C LIG 1 5.043 -2.484 1.277 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -1.085 0.718 1.401 0.00 0.00 +0.239 C ATOM 19 N LIG 1 -1.759 -0.446 1.741 0.00 0.00 -0.309 N ATOM 20 H LIG 1 -1.303 -1.324 1.518 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -1.611 1.827 1.445 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.179 -0.517 2.126 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -3.453 0.325 3.383 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -3.507 -1.986 2.453 0.00 0.00 +0.031 C ATOM 25 C LIG 1 -4.089 -0.061 0.976 0.00 0.00 +0.031 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 26 ATOM 26 N LIG 1 1.126 1.793 0.800 0.00 0.00 -0.284 N ATOM 27 C LIG 1 1.410 2.626 1.870 0.00 0.00 +0.329 C ATOM 28 O LIG 1 2.008 3.692 1.808 0.00 0.00 -0.279 OA BRANCH 26 29 ATOM 29 C LIG 1 1.558 2.204 -0.533 0.00 0.00 +0.145 C BRANCH 29 30 ATOM 30 C LIG 1 0.462 2.578 -1.494 0.00 0.00 -0.012 A ATOM 31 C LIG 1 -0.600 3.400 -1.130 0.00 0.00 +0.117 A ATOM 32 N LIG 1 -1.586 3.787 -1.974 0.00 0.00 -0.243 NA ATOM 33 C LIG 1 -1.495 3.353 -3.244 0.00 0.00 +0.129 A ATOM 34 CL LIG 1 -2.774 3.853 -4.270 0.00 0.00 -0.062 Cl ATOM 35 C LIG 1 -0.471 2.559 -3.726 0.00 0.00 +0.040 A ATOM 36 C LIG 1 0.527 2.175 -2.835 0.00 0.00 +0.009 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9