REMARK Name = BDB054954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.858 -0.285 0.248 0.00 0.00 +0.046 A ATOM 2 N LIG 1 -0.326 0.485 0.253 0.00 0.00 -0.313 N ATOM 3 C LIG 1 -0.244 1.695 -0.391 0.00 0.00 +0.171 A ATOM 4 N LIG 1 -1.268 2.485 -0.482 0.00 0.00 -0.250 NA ATOM 5 C LIG 1 -2.286 1.734 0.349 0.00 0.00 +0.165 C ATOM 6 S LIG 1 1.329 1.945 -1.071 0.00 0.00 -0.045 S ATOM 7 C LIG 1 -1.739 0.252 0.506 0.00 0.00 +0.148 C ATOM 8 C LIG 1 1.843 0.387 -0.414 0.00 0.00 +0.097 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 3.204 -0.066 -0.791 0.00 0.00 +0.256 C ATOM 10 N LIG 1 4.293 0.576 -0.217 0.00 0.00 -0.287 N ATOM 11 C LIG 1 4.211 1.413 0.991 0.00 0.00 +0.203 C ATOM 12 C LIG 1 5.448 2.262 1.325 0.00 0.00 +0.230 C ATOM 13 O LIG 1 5.437 3.110 2.216 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 6.618 1.974 0.670 0.00 0.00 -0.313 N ATOM 15 H LIG 1 7.376 2.614 0.877 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 6.633 1.226 -0.568 0.00 0.00 +0.123 C ATOM 17 C LIG 1 5.627 0.080 -0.550 0.00 0.00 +0.127 C ATOM 18 O LIG 1 3.321 -0.983 -1.605 0.00 0.00 -0.269 OA ENDBRANCH 8 9 BRANCH 5 19 ATOM 19 C LIG 1 -3.715 1.883 -0.131 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -4.776 1.590 0.742 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -6.101 1.693 0.311 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -6.376 2.091 -0.995 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -8.008 2.214 -1.526 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -5.337 2.392 -1.872 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -4.013 2.290 -1.440 0.00 0.00 +0.007 A ENDBRANCH 5 19 BRANCH 7 26 ATOM 26 C LIG 1 -2.354 -0.753 -0.461 0.00 0.00 -0.022 A ATOM 27 C LIG 1 -2.087 -0.736 -1.842 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -2.694 -1.656 -2.701 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -3.580 -2.600 -2.192 0.00 0.00 +0.041 A ATOM 30 CL LIG 1 -4.327 -3.732 -3.250 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 -3.868 -2.630 -0.831 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -3.262 -1.710 0.029 0.00 0.00 +0.007 A ENDBRANCH 7 26 BRANCH 1 34 ATOM 33 C LIG 1 2.393 -1.929 1.512 0.00 0.00 +0.017 C ATOM 34 C LIG 1 0.981 -1.669 0.926 0.00 0.00 +0.004 C ATOM 35 C LIG 1 0.028 -1.836 2.132 0.00 0.00 +0.017 C ATOM 36 C LIG 1 0.687 -2.784 -0.094 0.00 0.00 +0.017 C ENDBRANCH 1 34 TORSDOF 4