REMARK Name = BDB027126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.929 0.256 1.019 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -0.514 0.995 1.918 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.009 -0.381 0.082 0.00 0.00 +0.044 A ATOM 4 C LIG 1 1.435 -0.206 0.032 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.924 -1.003 -1.004 0.00 0.00 +0.048 A ATOM 6 C LIG 1 3.283 -1.073 -1.335 0.00 0.00 +0.039 A ATOM 7 C LIG 1 4.183 -0.296 -0.588 0.00 0.00 +0.039 A ATOM 8 C LIG 1 3.728 0.496 0.469 0.00 0.00 +0.014 A ATOM 9 N LIG 1 0.848 -1.650 -1.561 0.00 0.00 -0.360 N ATOM 10 H LIG 1 0.908 -2.311 -2.325 0.00 0.00 +0.165 HD ATOM 11 C LIG 1 2.362 0.551 0.781 0.00 0.00 +0.011 A ATOM 12 C LIG 1 -0.307 -1.279 -0.924 0.00 0.00 +0.095 A BRANCH 7 13 ATOM 13 C LIG 1 5.626 -0.375 -0.948 0.00 0.00 +0.244 C ATOM 14 N LIG 1 6.401 0.738 -0.670 0.00 0.00 -0.305 N ATOM 15 H LIG 1 5.910 1.589 -0.418 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 6.080 -1.376 -1.491 0.00 0.00 -0.270 OA BRANCH 14 17 ATOM 17 C LIG 1 7.825 0.803 -1.083 0.00 0.00 +0.115 C ATOM 18 C LIG 1 8.636 1.898 -0.349 0.00 0.00 +0.189 C ATOM 19 S LIG 1 10.058 0.846 -0.403 0.00 0.00 -0.027 S ATOM 20 O LIG 1 10.764 0.981 -1.660 0.00 0.00 -0.174 OA ATOM 21 O LIG 1 10.728 0.802 0.879 0.00 0.00 -0.174 OA ATOM 22 C LIG 1 8.731 -0.315 -0.501 0.00 0.00 +0.189 C ENDBRANCH 14 17 ENDBRANCH 7 13 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -2.449 -0.023 0.860 0.00 0.00 +0.156 C BRANCH 23 24 ATOM 24 C LIG 1 -2.856 -1.377 1.431 0.00 0.00 -0.023 A ATOM 25 C LIG 1 -2.280 -1.902 2.599 0.00 0.00 +0.005 A ATOM 26 C LIG 1 -2.688 -3.141 3.096 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.685 -3.864 2.445 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -4.285 -3.345 1.301 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.879 -2.107 0.800 0.00 0.00 +0.005 A ENDBRANCH 23 24 BRANCH 23 30 ATOM 30 N LIG 1 -3.265 1.030 1.511 0.00 0.00 -0.303 NA ATOM 31 H LIG 1 -2.903 1.143 2.462 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 -3.237 2.335 0.843 0.00 0.00 +0.086 C BRANCH 32 33 ATOM 33 C LIG 1 -3.707 2.379 -0.627 0.00 0.00 +0.050 C BRANCH 33 37 ATOM 34 C LIG 1 -7.463 0.525 -1.732 0.00 0.00 +0.052 A ATOM 35 C LIG 1 -7.271 0.964 -0.420 0.00 0.00 +0.019 A ATOM 36 C LIG 1 -6.064 1.564 -0.049 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -5.026 1.721 -0.976 0.00 0.00 -0.046 A ATOM 38 C LIG 1 -5.238 1.292 -2.297 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -6.444 0.695 -2.672 0.00 0.00 +0.019 A BRANCH 34 41 ATOM 40 N LIG 1 -9.697 -0.596 -2.427 0.00 0.00 -0.191 NA ATOM 41 C LIG 1 -8.699 -0.092 -2.113 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