REMARK Name = BDB026889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.603 -0.024 -1.067 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.706 -1.506 -0.725 0.00 0.00 -0.023 A ATOM 3 C LIG 1 -1.514 -1.966 0.329 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -1.589 -3.328 0.625 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -0.861 -4.248 -0.127 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -0.059 -3.808 -1.177 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.018 -2.447 -1.476 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 N LIG 1 -0.059 0.788 0.051 0.00 0.00 -0.303 NA ATOM 9 H LIG 1 -0.646 0.625 0.869 0.00 0.00 +0.123 HD BRANCH 8 10 ATOM 10 C LIG 1 1.327 0.464 0.419 0.00 0.00 +0.086 C BRANCH 10 11 ATOM 11 C LIG 1 2.368 0.826 -0.651 0.00 0.00 +0.050 C BRANCH 11 15 ATOM 12 C LIG 1 6.364 0.141 0.798 0.00 0.00 +0.105 A ATOM 13 C LIG 1 5.627 -0.925 0.277 0.00 0.00 +0.029 A ATOM 14 C LIG 1 4.335 -0.697 -0.200 0.00 0.00 +0.005 A ATOM 15 C LIG 1 3.777 0.590 -0.155 0.00 0.00 -0.046 A ATOM 16 C LIG 1 4.524 1.646 0.386 0.00 0.00 +0.005 A ATOM 17 C LIG 1 5.816 1.425 0.865 0.00 0.00 +0.029 A BRANCH 12 18 ATOM 18 S LIG 1 8.003 -0.133 1.413 0.00 0.00 +0.056 S ATOM 19 O LIG 1 8.205 -1.556 1.570 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 8.258 0.810 2.474 0.00 0.00 -0.153 OA BRANCH 18 21 ATOM 21 N LIG 1 8.938 0.311 0.084 0.00 0.00 -0.204 NA ATOM 22 H LIG 1 8.397 0.757 -0.656 0.00 0.00 +0.144 HD ATOM 23 H LIG 1 9.441 -0.511 -0.254 0.00 0.00 +0.144 HD ENDBRANCH 18 21 ENDBRANCH 12 18 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 -1.963 0.495 -1.616 0.00 0.00 +0.186 C ATOM 25 O LIG 1 -2.251 0.287 -2.800 0.00 0.00 -0.290 OA BRANCH 24 26 ATOM 26 C LIG 1 -2.964 1.107 -0.733 0.00 0.00 +0.044 A ATOM 27 C LIG 1 -4.359 0.774 -0.679 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -4.960 1.596 0.277 0.00 0.00 +0.059 A ATOM 29 C LIG 1 -6.331 1.530 0.602 0.00 0.00 +0.079 A ATOM 30 C LIG 1 -7.091 0.570 -0.098 0.00 0.00 +0.014 A ATOM 31 C LIG 1 -6.521 -0.262 -1.057 0.00 0.00 +0.001 A ATOM 32 N LIG 1 -3.970 2.421 0.768 0.00 0.00 -0.360 N ATOM 33 H LIG 1 -4.118 3.144 1.462 0.00 0.00 +0.165 HD ATOM 34 C LIG 1 -5.159 -0.169 -1.355 0.00 0.00 +0.011 A ATOM 35 C LIG 1 -2.773 2.140 0.165 0.00 0.00 +0.095 A BRANCH 29 36 ATOM 36 C LIG 1 -7.001 2.407 1.629 0.00 0.00 +0.419 C ATOM 37 F LIG 1 -6.150 3.311 2.198 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -8.027 3.137 1.114 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -7.527 1.695 2.664 0.00 0.00 -0.166 F ENDBRANCH 29 36 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 10