REMARK Name = BDB059929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.581 0.921 0.747 0.00 0.00 +0.122 A ATOM 2 C LIG 1 1.599 -0.011 0.398 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.247 0.340 0.376 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.150 1.642 0.688 0.00 0.00 -0.044 A ATOM 5 C LIG 1 0.835 2.579 1.022 0.00 0.00 +0.007 A ATOM 6 C LIG 1 2.190 2.220 1.048 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 3.848 0.427 0.716 0.00 0.00 -0.477 OA BRANCH 7 9 ATOM 8 C LIG 1 5.538 2.211 0.626 0.00 0.00 +0.065 C ATOM 9 C LIG 1 4.969 1.020 1.401 0.00 0.00 +0.181 C ATOM 10 C LIG 1 4.699 1.316 2.880 0.00 0.00 +0.065 C BRANCH 9 11 ATOM 11 C LIG 1 6.081 -0.068 1.378 0.00 0.00 +0.275 C ATOM 12 N LIG 1 5.729 -1.260 0.726 0.00 0.00 -0.182 N ATOM 13 H LIG 1 4.806 -1.326 0.303 0.00 0.00 +0.177 HD ATOM 14 O LIG 1 7.190 0.111 1.867 0.00 0.00 -0.270 OA BRANCH 12 15 ATOM 15 S LIG 1 6.673 -2.605 0.557 0.00 0.00 +0.074 S ATOM 16 O LIG 1 7.184 -2.999 1.850 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 5.892 -3.527 -0.242 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 8.012 -2.032 -0.455 0.00 0.00 +0.109 A ATOM 19 C LIG 1 7.865 -2.011 -1.846 0.00 0.00 +0.029 A ATOM 20 C LIG 1 8.928 -1.585 -2.643 0.00 0.00 +0.002 A ATOM 21 C LIG 1 10.131 -1.193 -2.052 0.00 0.00 +0.000 A ATOM 22 C LIG 1 10.278 -1.230 -0.664 0.00 0.00 +0.002 A ATOM 23 C LIG 1 9.220 -1.654 0.139 0.00 0.00 +0.029 A ENDBRANCH 15 18 ENDBRANCH 12 15 ENDBRANCH 9 11 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 24 ATOM 24 C LIG 1 -1.611 2.032 0.675 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 -2.222 2.068 -0.731 0.00 0.00 +0.233 C BRANCH 25 26 ATOM 26 O LIG 1 -2.494 0.734 -1.190 0.00 0.00 -0.492 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.825 0.425 -1.144 0.00 0.00 +0.121 A ATOM 28 C LIG 1 -4.238 -0.560 -0.251 0.00 0.00 +0.048 A ATOM 29 C LIG 1 -5.585 -0.926 -0.202 0.00 0.00 +0.033 A ATOM 30 C LIG 1 -6.523 -0.317 -1.049 0.00 0.00 +0.086 A ATOM 31 C LIG 1 -6.080 0.641 -1.969 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -4.734 1.011 -2.022 0.00 0.00 +0.048 A BRANCH 30 33 ATOM 33 N LIG 1 -7.883 -0.681 -1.050 0.00 0.00 -0.149 NA ATOM 34 N LIG 1 -8.379 -0.576 0.094 0.00 0.00 -0.149 NA BRANCH 34 35 ATOM 35 C LIG 1 -9.744 -0.924 0.085 0.00 0.00 +0.086 A ATOM 36 C LIG 1 -10.672 -0.029 0.628 0.00 0.00 +0.029 A ATOM 37 C LIG 1 -12.033 -0.345 0.665 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -12.476 -1.569 0.165 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -11.562 -2.475 -0.368 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -10.202 -2.157 -0.401 0.00 0.00 +0.029 A ENDBRANCH 34 35 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 11