REMARK Name = BDB033926 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.709 1.244 -1.304 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.286 0.646 -2.617 0.00 0.00 +0.023 C ATOM 3 C LIG 1 -0.705 1.331 -3.865 0.00 0.00 +0.034 C ATOM 4 C LIG 1 0.724 0.890 -4.191 0.00 0.00 +0.160 C ATOM 5 O LIG 1 1.065 -0.366 -3.594 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 -0.003 -1.301 -3.682 0.00 0.00 +0.160 C ATOM 7 C LIG 1 -1.123 -0.886 -2.733 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -1.395 0.632 -0.054 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -2.696 1.050 0.145 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.171 1.453 -0.655 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.840 -0.182 0.684 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.565 0.312 1.055 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 -4.317 -0.742 0.211 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -4.890 -1.753 0.953 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -4.815 -1.706 1.961 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -4.419 -0.639 -1.011 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -5.764 -2.784 0.407 0.00 0.00 +0.110 C ATOM 18 C LIG 1 -7.106 -2.269 -0.057 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -7.735 -2.863 -1.159 0.00 0.00 +0.125 A ATOM 20 C LIG 1 -8.974 -2.399 -1.605 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -9.618 -1.361 -0.934 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -9.022 -0.785 0.184 0.00 0.00 +0.001 A ATOM 23 O LIG 1 -7.197 -3.899 -1.878 0.00 0.00 -0.492 OA ATOM 24 C LIG 1 -6.123 -4.587 -1.235 0.00 0.00 +0.231 C ATOM 25 C LIG 1 -7.777 -1.238 0.625 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -5.090 -3.630 -0.671 0.00 0.00 +0.068 C ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 27 ATOM 27 C LIG 1 -4.579 1.237 1.739 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -3.912 2.202 2.722 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -4.877 3.205 3.369 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -5.817 2.621 4.427 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -6.887 1.812 3.852 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -7.442 2.392 3.221 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -7.523 1.528 4.598 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 12 27 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 35 ATOM 34 C LIG 1 1.494 1.912 -0.410 0.00 0.00 +0.234 C ATOM 35 N LIG 1 0.729 1.074 -1.186 0.00 0.00 -0.302 N ATOM 36 H LIG 1 1.144 0.230 -1.576 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 1.033 2.900 0.163 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 2.959 1.480 -0.251 0.00 0.00 +0.165 C BRANCH 38 40 ATOM 39 C LIG 1 4.285 3.458 -0.892 0.00 0.00 +0.213 C ATOM 40 N LIG 1 3.723 2.682 0.102 0.00 0.00 -0.304 N ATOM 41 H LIG 1 3.364 3.196 0.901 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 4.339 3.119 -2.068 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 5.498 5.596 -1.453 0.00 0.00 +0.013 C ATOM 44 C LIG 1 4.832 4.771 -0.366 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 3.021 0.412 0.846 0.00 0.00 +0.094 C BRANCH 45 46 ATOM 46 C LIG 1 4.350 -0.275 0.868 0.00 0.00 +0.082 A ATOM 47 S LIG 1 5.583 0.237 1.948 0.00 0.00 -0.072 S ATOM 48 C LIG 1 6.630 -0.982 1.329 0.00 0.00 +0.039 A ATOM 49 C LIG 1 5.955 -1.702 0.344 0.00 0.00 +0.078 A ATOM 50 C LIG 1 6.629 -2.756 -0.301 0.00 0.00 +0.029 A ATOM 51 C LIG 1 7.950 -3.060 0.051 0.00 0.00 +0.006 A ATOM 52 C LIG 1 8.622 -2.333 1.040 0.00 0.00 -0.044 A ATOM 53 C LIG 1 7.956 -1.278 1.692 0.00 0.00 +0.021 A ATOM 54 N LIG 1 4.655 -1.296 0.097 0.00 0.00 -0.244 NA BRANCH 52 55 ATOM 55 C LIG 1 10.058 -2.692 1.390 0.00 0.00 +0.013 C ATOM 56 C LIG 1 10.189 -3.136 2.849 0.00 0.00 +0.012 C ATOM 57 C LIG 1 11.016 -1.538 1.083 0.00 0.00 +0.012 C ENDBRANCH 52 55 ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 17