REMARK Name = BDB058513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.660 0.844 0.483 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.682 -0.519 0.751 0.00 0.00 +0.027 A ATOM 3 S LIG 1 0.828 -1.057 1.375 0.00 0.00 -0.091 S ATOM 4 C LIG 1 1.518 0.503 1.282 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.618 1.420 0.781 0.00 0.00 +0.021 A ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -3.999 2.956 -1.100 0.00 0.00 +0.162 A ATOM 7 C LIG 1 -4.104 2.330 0.146 0.00 0.00 +0.162 A ATOM 8 C LIG 1 -3.018 1.615 0.654 0.00 0.00 +0.058 A ATOM 9 C LIG 1 -1.808 1.570 -0.051 0.00 0.00 -0.013 A ATOM 10 C LIG 1 -1.693 2.254 -1.268 0.00 0.00 +0.012 A ATOM 11 C LIG 1 -2.787 2.946 -1.791 0.00 0.00 +0.050 A BRANCH 6 13 ATOM 12 C LIG 1 -5.963 2.695 -2.255 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -5.043 3.626 -1.681 0.00 0.00 -0.491 OA ENDBRANCH 6 13 BRANCH 7 14 ATOM 14 O LIG 1 -5.240 2.326 0.913 0.00 0.00 -0.491 OA ATOM 15 C LIG 1 -5.682 3.646 1.231 0.00 0.00 +0.277 C ENDBRANCH 7 14 ENDBRANCH 1 9 BRANCH 2 16 ATOM 16 C LIG 1 -1.745 -1.512 0.550 0.00 0.00 -0.007 A ATOM 17 C LIG 1 -2.263 -2.240 1.631 0.00 0.00 +0.058 A ATOM 18 C LIG 1 -3.268 -3.186 1.427 0.00 0.00 +0.162 A ATOM 19 C LIG 1 -3.811 -3.367 0.151 0.00 0.00 +0.162 A ATOM 20 C LIG 1 -3.291 -2.664 -0.934 0.00 0.00 +0.050 A ATOM 21 C LIG 1 -2.264 -1.738 -0.735 0.00 0.00 +0.013 A BRANCH 18 22 ATOM 22 O LIG 1 -3.721 -3.867 2.527 0.00 0.00 -0.491 OA ATOM 23 C LIG 1 -3.289 -5.228 2.484 0.00 0.00 +0.277 C ENDBRANCH 18 22 BRANCH 19 24 ATOM 24 O LIG 1 -4.822 -4.256 -0.098 0.00 0.00 -0.491 OA ATOM 25 C LIG 1 -6.069 -3.723 0.351 0.00 0.00 +0.277 C ENDBRANCH 19 24 ENDBRANCH 2 16 BRANCH 4 26 ATOM 26 C LIG 1 2.937 0.734 1.708 0.00 0.00 +0.123 C BRANCH 26 27 ATOM 27 N LIG 1 3.817 0.653 0.541 0.00 0.00 -0.311 NA ATOM 28 H LIG 1 3.675 -0.257 0.104 0.00 0.00 +0.122 HD BRANCH 27 29 ATOM 29 C LIG 1 5.220 0.806 0.926 0.00 0.00 +0.084 C BRANCH 29 30 ATOM 30 C LIG 1 6.150 0.801 -0.301 0.00 0.00 +0.005 C ATOM 31 C LIG 1 7.596 1.088 0.139 0.00 0.00 +0.020 C ATOM 32 C LIG 1 8.566 1.011 -1.038 0.00 0.00 +0.081 C ATOM 33 N LIG 1 8.493 -0.282 -1.718 0.00 0.00 -0.316 NA ATOM 34 H LIG 1 8.751 -1.020 -1.062 0.00 0.00 +0.122 HD ATOM 35 C LIG 1 7.139 -0.536 -2.211 0.00 0.00 +0.081 C ATOM 36 C LIG 1 6.107 -0.522 -1.083 0.00 0.00 +0.020 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 10