REMARK Name = BDB034066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.158 1.842 -0.620 0.00 0.00 +0.161 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.788 0.812 0.045 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.126 1.004 -0.209 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.419 1.720 -0.865 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.376 -0.126 0.729 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.136 0.034 0.188 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -3.983 -0.258 -1.066 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.640 -1.470 -1.061 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -4.744 -1.951 -0.174 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -4.120 0.565 -1.972 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.617 -1.799 -2.103 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -6.922 -1.111 -1.658 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -7.742 -1.607 -0.891 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -7.051 0.187 -2.075 0.00 0.00 -0.328 N ATOM 15 H LIG 1 -6.211 0.695 -2.348 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 -7.796 0.721 -1.650 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -5.755 -3.322 -2.227 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 C LIG 1 -6.311 -3.796 -3.587 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -6.239 -5.324 -3.666 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -7.744 -3.337 -3.846 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -4.057 0.555 1.302 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -3.330 0.988 2.583 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -3.049 2.496 2.615 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -2.400 2.968 3.920 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -1.018 2.519 4.053 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -0.510 2.835 3.216 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -0.983 1.501 4.003 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 28 C LIG 1 1.443 2.591 1.336 0.00 0.00 +0.234 C ATOM 29 N LIG 1 1.400 1.892 0.153 0.00 0.00 -0.302 N ATOM 30 H LIG 1 2.028 1.087 0.069 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 0.515 3.317 1.710 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 2.717 2.420 2.189 0.00 0.00 +0.165 C BRANCH 32 34 ATOM 33 C LIG 1 3.682 3.777 4.038 0.00 0.00 +0.213 C ATOM 34 N LIG 1 2.602 3.388 3.287 0.00 0.00 -0.304 N ATOM 35 H LIG 1 1.702 3.849 3.405 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 4.798 3.291 3.897 0.00 0.00 -0.276 OA BRANCH 33 38 ATOM 37 C LIG 1 4.568 5.362 5.786 0.00 0.00 +0.013 C ATOM 38 C LIG 1 3.339 4.836 5.066 0.00 0.00 +0.092 C ENDBRANCH 33 38 ENDBRANCH 32 34 BRANCH 32 39 ATOM 39 C LIG 1 2.841 0.986 2.719 0.00 0.00 +0.094 C BRANCH 39 40 ATOM 40 C LIG 1 3.708 0.152 1.823 0.00 0.00 +0.082 A ATOM 41 S LIG 1 5.063 -0.679 2.470 0.00 0.00 -0.072 S ATOM 42 C LIG 1 5.437 -1.288 0.906 0.00 0.00 +0.039 A ATOM 43 C LIG 1 4.491 -0.819 -0.004 0.00 0.00 +0.078 A ATOM 44 C LIG 1 4.616 -1.199 -1.354 0.00 0.00 +0.029 A ATOM 45 C LIG 1 5.670 -2.032 -1.753 0.00 0.00 +0.006 A ATOM 46 C LIG 1 6.614 -2.498 -0.830 0.00 0.00 -0.044 A ATOM 47 C LIG 1 6.499 -2.124 0.519 0.00 0.00 +0.021 A ATOM 48 N LIG 1 3.500 -0.003 0.532 0.00 0.00 -0.244 NA BRANCH 46 49 ATOM 49 C LIG 1 7.762 -3.404 -1.252 0.00 0.00 +0.013 C ATOM 50 C LIG 1 7.251 -4.766 -1.726 0.00 0.00 +0.012 C ATOM 51 C LIG 1 8.645 -2.747 -2.317 0.00 0.00 +0.012 C ENDBRANCH 46 49 ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 52 ATOM 52 C LIG 1 0.457 1.536 -2.106 0.00 0.00 +0.012 C ATOM 53 C LIG 1 0.770 0.062 -2.376 0.00 0.00 +0.009 C ATOM 54 C LIG 1 -0.669 2.005 -3.031 0.00 0.00 +0.009 C ENDBRANCH 1 52 TORSDOF 20