REMARK Name = BDB059584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.010 0.794 -1.028 0.00 0.00 +0.080 A ATOM 2 C LIG 1 1.169 0.231 -0.493 0.00 0.00 +0.151 A ATOM 3 C LIG 1 1.084 -0.885 0.346 0.00 0.00 +0.090 A ATOM 4 C LIG 1 -0.151 -1.474 0.626 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -1.343 -0.961 0.077 0.00 0.00 -0.025 A ATOM 6 C LIG 1 -1.231 0.193 -0.727 0.00 0.00 +0.022 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.709 -1.603 0.428 0.00 0.00 +0.082 C ATOM 8 C LIG 1 -3.910 -1.121 -0.443 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.857 -1.610 -1.894 0.00 0.00 +0.002 C ATOM 10 C LIG 1 -3.726 -3.126 -1.980 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.561 -3.639 -1.143 0.00 0.00 +0.002 C ATOM 12 C LIG 1 -2.665 -3.158 0.305 0.00 0.00 +0.026 C BRANCH 7 13 ATOM 13 C LIG 1 -3.027 -1.266 1.847 0.00 0.00 +0.074 C ATOM 14 N LIG 1 -3.277 -1.027 2.956 0.00 0.00 -0.196 NA ENDBRANCH 7 13 ENDBRANCH 5 7 BRANCH 1 18 ATOM 15 C LIG 1 1.294 3.875 -2.871 0.00 0.00 +0.128 C ATOM 16 N LIG 1 1.173 2.677 -2.083 0.00 0.00 -0.314 N ATOM 17 H LIG 1 2.002 2.303 -1.629 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 -0.014 2.007 -1.907 0.00 0.00 +0.247 C ATOM 19 O LIG 1 -1.067 2.361 -2.427 0.00 0.00 -0.270 OA ENDBRANCH 1 18 BRANCH 2 20 ATOM 20 O LIG 1 2.417 0.731 -0.777 0.00 0.00 -0.504 OA ATOM 21 H LIG 1 3.053 0.065 -0.446 0.00 0.00 +0.292 HD ENDBRANCH 2 20 BRANCH 3 22 ATOM 22 N LIG 1 2.284 -1.365 0.970 0.00 0.00 -0.213 N ATOM 23 H LIG 1 2.451 -2.372 0.894 0.00 0.00 +0.174 HD BRANCH 22 24 ATOM 24 S LIG 1 2.523 -0.903 2.597 0.00 0.00 +0.076 S ATOM 25 O LIG 1 3.694 -1.623 3.044 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 1.266 -1.000 3.307 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 2.951 0.805 2.470 0.00 0.00 +0.152 A ATOM 28 C LIG 1 2.003 1.809 2.696 0.00 0.00 +0.162 A ATOM 29 C LIG 1 2.388 3.147 2.533 0.00 0.00 +0.085 A ATOM 30 CL LIG 1 1.264 4.439 2.760 0.00 0.00 -0.080 Cl ATOM 31 C LIG 1 3.699 3.476 2.179 0.00 0.00 +0.039 A ATOM 32 C LIG 1 4.635 2.464 1.989 0.00 0.00 +0.021 A ATOM 33 BR LIG 1 6.411 2.904 1.520 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 4.274 1.128 2.135 0.00 0.00 +0.048 A BRANCH 28 35 ATOM 35 O LIG 1 0.704 1.558 3.051 0.00 0.00 -0.503 OA ATOM 36 H LIG 1 0.571 0.633 3.355 0.00 0.00 +0.292 HD ENDBRANCH 28 35 ENDBRANCH 24 27 ENDBRANCH 22 24 ENDBRANCH 3 22 TORSDOF 8