REMARK Name = BDB005811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.308 0.069 -0.188 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.109 0.412 0.414 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.164 1.729 0.085 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.841 2.049 -0.831 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.864 3.291 -1.462 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.151 4.152 -1.104 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.125 3.874 -0.199 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.151 2.663 0.419 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.732 1.023 -0.976 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 2.926 0.043 2.113 0.00 0.00 +0.029 C ATOM 11 C LIG 1 3.021 -1.099 1.095 0.00 0.00 +0.089 C ATOM 12 N LIG 1 1.923 -1.122 0.063 0.00 0.00 -0.293 N ATOM 13 C LIG 1 2.343 -1.856 -1.187 0.00 0.00 +0.089 C ATOM 14 C LIG 1 1.115 -2.491 -1.843 0.00 0.00 +0.029 C ATOM 15 C LIG 1 3.380 -2.961 -0.870 0.00 0.00 +0.131 C ATOM 16 N LIG 1 4.661 -2.391 -0.314 0.00 0.00 -0.178 NA ATOM 17 C LIG 1 4.423 -1.106 0.433 0.00 0.00 +0.131 C BRANCH 16 18 ATOM 18 S LIG 1 5.941 -2.367 -1.434 0.00 0.00 +0.029 S ATOM 19 O LIG 1 5.751 -1.220 -2.294 0.00 0.00 -0.158 OA ATOM 20 O LIG 1 6.058 -3.703 -1.984 0.00 0.00 -0.158 OA ATOM 21 C LIG 1 7.355 -2.083 -0.389 0.00 0.00 +0.215 C ENDBRANCH 16 18 ENDBRANCH 1 12 BRANCH 6 22 ATOM 22 C LIG 1 -0.230 5.490 -1.713 0.00 0.00 +0.201 A ATOM 23 N LIG 1 -1.172 6.343 -1.295 0.00 0.00 -0.270 N ATOM 24 H LIG 1 -1.860 6.177 -0.581 0.00 0.00 +0.174 HD ATOM 25 C LIG 1 -1.015 7.471 -1.998 0.00 0.00 +0.440 A ATOM 26 O LIG 1 -1.685 8.486 -1.890 0.00 0.00 -0.221 OA ATOM 27 O LIG 1 0.035 7.297 -2.866 0.00 0.00 -0.295 OA ATOM 28 N LIG 1 0.529 5.970 -2.639 0.00 0.00 -0.053 NA ENDBRANCH 6 22 BRANCH 8 29 ATOM 29 C LIG 1 -2.230 2.473 1.371 0.00 0.00 +0.022 A ATOM 30 C LIG 1 -2.006 2.400 2.752 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -3.083 2.236 3.620 0.00 0.00 +0.060 A ATOM 32 CL LIG 1 -2.826 2.126 5.315 0.00 0.00 -0.082 Cl ATOM 33 C LIG 1 -4.360 2.162 3.087 0.00 0.00 +0.130 A ATOM 34 N LIG 1 -4.623 2.245 1.760 0.00 0.00 -0.261 NA ATOM 35 C LIG 1 -3.557 2.413 0.941 0.00 0.00 +0.120 A ENDBRANCH 8 29 BRANCH 2 36 ATOM 36 C LIG 1 -0.656 -0.478 1.266 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 -2.037 -0.970 0.763 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -2.251 -2.433 1.208 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -3.616 -2.979 0.792 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -3.844 -2.833 -0.718 0.00 0.00 -0.014 C ATOM 41 C LIG 1 -5.232 -3.341 -1.107 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -3.659 -1.374 -1.151 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -2.287 -0.831 -0.747 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 6