REMARK Name = BDB060044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.881 0.730 0.574 0.00 0.00 +0.099 A ATOM 2 C LIG 1 -0.891 1.365 -0.199 0.00 0.00 +0.058 A ATOM 3 C LIG 1 -1.002 2.782 -0.457 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -2.107 3.439 0.146 0.00 0.00 +0.076 A ATOM 5 C LIG 1 -2.299 4.800 -0.021 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -1.429 5.569 -0.780 0.00 0.00 +0.044 A ATOM 7 C LIG 1 -0.343 4.979 -1.396 0.00 0.00 +0.040 A ATOM 8 CL LIG 1 -1.706 7.256 -0.961 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.018 2.820 0.906 0.00 0.00 -0.254 NA ATOM 10 C LIG 1 -0.130 3.606 -1.242 0.00 0.00 +0.053 A ATOM 11 CL LIG 1 1.243 2.982 -2.103 0.00 0.00 -0.083 Cl ATOM 12 C LIG 1 -2.898 1.493 1.107 0.00 0.00 +0.128 A ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 -1.938 -0.713 0.856 0.00 0.00 +0.342 C ATOM 14 O LIG 1 -2.183 -1.161 1.965 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 -1.775 -1.414 -0.290 0.00 0.00 -0.461 OA BRANCH 15 17 ATOM 16 C LIG 1 -3.199 -3.369 -0.257 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -1.781 -2.841 -0.150 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 2 18 ATOM 18 N LIG 1 0.251 0.641 -0.638 0.00 0.00 -0.313 N ATOM 19 H LIG 1 0.684 1.045 -1.469 0.00 0.00 +0.152 HD BRANCH 18 20 ATOM 20 C LIG 1 1.204 -0.064 0.132 0.00 0.00 +0.033 A ATOM 21 C LIG 1 2.135 -0.865 -0.541 0.00 0.00 +0.051 A ATOM 22 C LIG 1 3.061 -1.630 0.176 0.00 0.00 +0.107 A ATOM 23 C LIG 1 3.085 -1.600 1.570 0.00 0.00 +0.028 A ATOM 24 C LIG 1 2.156 -0.815 2.248 0.00 0.00 +0.004 A ATOM 25 C LIG 1 1.220 -0.059 1.533 0.00 0.00 +0.023 A BRANCH 22 26 ATOM 26 S LIG 1 4.241 -2.608 -0.701 0.00 0.00 +0.056 S ATOM 27 O LIG 1 5.351 -2.914 0.170 0.00 0.00 -0.153 OA ATOM 28 O LIG 1 4.424 -2.057 -2.024 0.00 0.00 -0.153 OA BRANCH 26 29 ATOM 29 N LIG 1 3.409 -4.051 -0.912 0.00 0.00 -0.204 NA ATOM 30 H LIG 1 3.893 -4.802 -0.418 0.00 0.00 +0.144 HD ATOM 31 H LIG 1 3.278 -4.231 -1.907 0.00 0.00 +0.144 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 18 20 ENDBRANCH 2 18 TORSDOF 7