REMARK Name = BDB027125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.683 -0.402 0.408 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -0.449 0.482 1.237 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.423 -1.002 -0.360 0.00 0.00 +0.044 A ATOM 4 C LIG 1 1.797 -0.577 -0.372 0.00 0.00 +0.010 A ATOM 5 C LIG 1 2.494 -1.420 -1.237 0.00 0.00 +0.048 A ATOM 6 C LIG 1 3.866 -1.287 -1.490 0.00 0.00 +0.039 A ATOM 7 C LIG 1 4.559 -0.262 -0.828 0.00 0.00 +0.039 A ATOM 8 C LIG 1 3.886 0.612 0.030 0.00 0.00 +0.014 A ATOM 9 N LIG 1 1.590 -2.325 -1.739 0.00 0.00 -0.360 N ATOM 10 H LIG 1 1.816 -3.054 -2.403 0.00 0.00 +0.165 HD ATOM 11 C LIG 1 2.513 0.460 0.266 0.00 0.00 +0.011 A ATOM 12 C LIG 1 0.348 -2.091 -1.212 0.00 0.00 +0.095 A BRANCH 7 13 ATOM 13 C LIG 1 6.017 -0.128 -1.098 0.00 0.00 +0.244 C ATOM 14 N LIG 1 6.793 0.407 -0.084 0.00 0.00 -0.305 N ATOM 15 H LIG 1 6.359 0.495 0.829 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 6.492 -0.508 -2.163 0.00 0.00 -0.270 OA BRANCH 14 17 ATOM 17 C LIG 1 8.269 0.487 -0.209 0.00 0.00 +0.115 C ATOM 18 C LIG 1 8.784 1.315 -1.417 0.00 0.00 +0.189 C ATOM 19 S LIG 1 10.141 1.866 -0.430 0.00 0.00 -0.027 S ATOM 20 O LIG 1 11.232 0.915 -0.417 0.00 0.00 -0.174 OA ATOM 21 O LIG 1 10.339 3.296 -0.526 0.00 0.00 -0.174 OA ATOM 22 C LIG 1 8.926 1.467 0.794 0.00 0.00 +0.189 C ENDBRANCH 14 17 ENDBRANCH 7 13 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -2.129 -0.937 0.194 0.00 0.00 +0.156 C BRANCH 23 24 ATOM 24 C LIG 1 -2.689 -0.767 -1.212 0.00 0.00 -0.023 A ATOM 25 C LIG 1 -3.629 -1.697 -1.690 0.00 0.00 +0.005 A ATOM 26 C LIG 1 -4.172 -1.572 -2.969 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.789 -0.513 -3.788 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -2.868 0.425 -3.326 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -2.325 0.303 -2.046 0.00 0.00 +0.005 A ENDBRANCH 23 24 BRANCH 23 30 ATOM 30 N LIG 1 -3.063 -0.462 1.258 0.00 0.00 -0.303 NA ATOM 31 H LIG 1 -2.566 -0.575 2.144 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 -3.443 0.958 1.160 0.00 0.00 +0.086 C BRANCH 32 33 ATOM 33 C LIG 1 -4.860 1.179 0.604 0.00 0.00 +0.050 C BRANCH 33 37 ATOM 34 C LIG 1 -7.972 -0.247 3.240 0.00 0.00 +0.052 A ATOM 35 C LIG 1 -7.470 1.050 3.386 0.00 0.00 +0.019 A ATOM 36 C LIG 1 -6.465 1.513 2.533 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -5.955 0.686 1.523 0.00 0.00 -0.046 A ATOM 38 C LIG 1 -6.460 -0.614 1.386 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -7.464 -1.079 2.238 0.00 0.00 +0.019 A BRANCH 34 41 ATOM 40 N LIG 1 -9.835 -1.108 4.827 0.00 0.00 -0.191 NA ATOM 41 C LIG 1 -9.002 -0.723 4.117 0.00 0.00 +0.099 C ENDBRANCH 34 41 ENDBRANCH 33 37 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 23 30 ENDBRANCH 1 23 TORSDOF 10