REMARK Name = BDB046226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.249 0.783 2.117 0.00 0.00 -0.002 A ATOM 2 C LIG 1 0.890 2.037 2.111 0.00 0.00 +0.124 A ATOM 3 C LIG 1 0.130 3.202 1.958 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -1.255 3.127 1.790 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -1.887 1.887 1.766 0.00 0.00 +0.129 A ATOM 6 C LIG 1 -1.145 0.721 1.953 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.028 -0.505 2.276 0.00 0.00 +0.038 C BRANCH 7 9 ATOM 8 C LIG 1 0.737 -1.426 -0.087 0.00 0.00 +0.004 C ATOM 9 C LIG 1 1.715 -0.971 0.988 0.00 0.00 +0.001 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 10 ATOM 10 O LIG 1 2.249 2.013 2.282 0.00 0.00 -0.492 OA BRANCH 10 11 ATOM 11 C LIG 1 2.964 3.232 2.095 0.00 0.00 +0.232 C BRANCH 11 12 ATOM 12 C LIG 1 4.457 2.947 2.202 0.00 0.00 +0.082 C BRANCH 12 13 ATOM 13 C LIG 1 4.918 1.910 1.181 0.00 0.00 +0.232 C BRANCH 13 14 ATOM 14 O LIG 1 6.340 1.799 1.279 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 6.945 0.871 0.477 0.00 0.00 +0.121 A ATOM 16 C LIG 1 8.325 0.758 0.655 0.00 0.00 +0.046 A ATOM 17 C LIG 1 9.070 -0.151 -0.100 0.00 0.00 +0.013 A ATOM 18 C LIG 1 8.442 -0.964 -1.051 0.00 0.00 -0.006 A ATOM 19 C LIG 1 7.057 -0.849 -1.226 0.00 0.00 +0.013 A ATOM 20 C LIG 1 6.312 0.063 -0.467 0.00 0.00 +0.046 A BRANCH 18 21 ATOM 21 C LIG 1 9.225 -1.897 -1.854 0.00 0.00 +0.084 A ATOM 22 C LIG 1 10.236 -1.633 -2.696 0.00 0.00 +0.208 A ATOM 23 N LIG 1 10.771 -2.734 -3.284 0.00 0.00 -0.287 N ATOM 24 H LIG 1 11.536 -2.682 -3.939 0.00 0.00 +0.172 HD ATOM 25 C LIG 1 10.205 -3.936 -2.939 0.00 0.00 +0.291 A ATOM 26 O LIG 1 10.519 -5.041 -3.342 0.00 0.00 -0.260 OA ATOM 27 S LIG 1 8.902 -3.610 -1.784 0.00 0.00 -0.023 S BRANCH 22 28 ATOM 28 O LIG 1 10.772 -0.432 -3.036 0.00 0.00 -0.493 OA ATOM 29 H LIG 1 10.244 0.264 -2.605 0.00 0.00 +0.294 HD ENDBRANCH 22 28 ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 2 10 BRANCH 5 30 ATOM 30 O LIG 1 -3.254 1.881 1.619 0.00 0.00 -0.456 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.787 1.000 0.705 0.00 0.00 +0.129 A ATOM 32 C LIG 1 -4.932 0.304 1.095 0.00 0.00 +0.048 A ATOM 33 C LIG 1 -5.543 -0.583 0.207 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -5.010 -0.764 -1.069 0.00 0.00 +0.048 A ATOM 35 C LIG 1 -3.884 -0.047 -1.472 0.00 0.00 +0.028 A ATOM 36 C LIG 1 -3.272 0.842 -0.585 0.00 0.00 +0.048 A BRANCH 34 37 ATOM 37 N LIG 1 -5.658 -1.639 -1.982 0.00 0.00 -0.216 N ATOM 38 H LIG 1 -5.073 -2.289 -2.505 0.00 0.00 +0.174 HD BRANCH 37 39 ATOM 39 S LIG 1 -6.857 -0.989 -2.985 0.00 0.00 +0.072 S ATOM 40 O LIG 1 -7.114 -1.994 -3.996 0.00 0.00 -0.150 OA ATOM 41 O LIG 1 -6.494 0.361 -3.358 0.00 0.00 -0.150 OA BRANCH 39 42 ATOM 42 C LIG 1 -8.272 -0.936 -1.917 0.00 0.00 +0.109 A ATOM 43 C LIG 1 -8.983 -2.111 -1.660 0.00 0.00 +0.029 A ATOM 44 C LIG 1 -10.102 -2.069 -0.828 0.00 0.00 +0.005 A ATOM 45 C LIG 1 -10.513 -0.860 -0.250 0.00 0.00 -0.050 A ATOM 46 C LIG 1 -11.738 -0.812 0.616 0.00 0.00 +0.044 C ATOM 47 C LIG 1 -9.805 0.316 -0.538 0.00 0.00 +0.005 A ATOM 48 C LIG 1 -8.685 0.281 -1.371 0.00 0.00 +0.029 A ENDBRANCH 39 42 ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 15