REMARK Name = BDB044344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.713 4.005 -0.511 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.519 3.329 -0.935 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.681 3.336 -1.933 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.248 2.449 -0.169 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.057 2.303 1.039 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.258 1.552 -0.928 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -3.008 0.806 0.081 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.066 1.239 0.999 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -3.717 -0.330 -0.213 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -3.664 -0.877 -1.313 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.599 -0.839 0.943 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N LIG 1 -5.762 -1.514 0.371 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -5.549 -2.391 -0.094 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -6.752 -0.745 -0.216 0.00 0.00 +0.231 C ATOM 15 O LIG 1 -6.776 0.481 -0.092 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C LIG 1 -7.841 -1.548 -0.949 0.00 0.00 +0.140 C ATOM 17 N LIG 1 -8.622 -0.677 -1.847 0.00 0.00 -0.306 NA ATOM 18 H LIG 1 -9.231 -0.061 -1.311 0.00 0.00 +0.123 HD ATOM 19 C LIG 1 -9.367 -1.584 -2.707 0.00 0.00 +0.081 C ATOM 20 C LIG 1 -8.358 -2.675 -3.029 0.00 0.00 +0.017 C ATOM 21 C LIG 1 -7.325 -2.615 -1.907 0.00 0.00 +0.029 C ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 22 ATOM 22 C LIG 1 -3.800 -1.699 1.934 0.00 0.00 +0.067 C BRANCH 22 23 ATOM 23 C LIG 1 -3.471 -3.095 1.457 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -4.294 -4.174 1.813 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -4.005 -5.463 1.363 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.894 -5.686 0.553 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.069 -4.622 0.195 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -2.354 -3.332 0.645 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 11 22 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 29 ATOM 29 C LIG 1 -3.176 2.260 -1.942 0.00 0.00 +0.086 C BRANCH 29 30 ATOM 30 C LIG 1 -4.157 3.217 -1.353 0.00 0.00 +0.038 A ATOM 31 N LIG 1 -5.370 2.835 -0.824 0.00 0.00 -0.348 N ATOM 32 H LIG 1 -5.751 1.894 -0.750 0.00 0.00 +0.166 HD ATOM 33 C LIG 1 -6.008 3.969 -0.405 0.00 0.00 +0.196 A ATOM 34 N LIG 1 -5.298 5.045 -0.653 0.00 0.00 -0.244 NA ATOM 35 C LIG 1 -4.158 4.593 -1.259 0.00 0.00 +0.133 A ENDBRANCH 29 30 ENDBRANCH 6 29 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 36 ATOM 36 C LIG 1 1.938 3.041 -0.592 0.00 0.00 +0.143 C BRANCH 36 37 ATOM 37 O LIG 1 3.106 3.830 -0.869 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 3.819 3.196 -1.091 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 2.191 2.197 0.659 0.00 0.00 +0.129 C BRANCH 39 42 ATOM 40 N LIG 1 3.246 0.130 1.352 0.00 0.00 -0.304 N ATOM 41 H LIG 1 2.404 0.020 1.908 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 3.198 1.103 0.376 0.00 0.00 +0.216 C ATOM 43 O LIG 1 3.935 1.102 -0.607 0.00 0.00 -0.276 OA BRANCH 40 44 ATOM 44 C LIG 1 4.032 -1.086 1.142 0.00 0.00 +0.162 C BRANCH 44 45 ATOM 45 C LIG 1 3.131 -2.101 0.410 0.00 0.00 +0.240 C ATOM 46 N LIG 1 3.675 -2.994 -0.483 0.00 0.00 -0.254 N ATOM 47 H LIG 1 2.926 -3.666 -0.623 0.00 0.00 +0.158 HD ATOM 48 C LIG 1 4.828 -3.693 -0.230 0.00 0.00 +0.236 C ATOM 49 O LIG 1 4.752 -4.819 0.264 0.00 0.00 -0.274 OA ATOM 50 O LIG 1 1.917 -2.163 0.635 0.00 0.00 -0.273 OA BRANCH 48 51 ATOM 51 C LIG 1 6.183 -3.013 -0.564 0.00 0.00 +0.142 C BRANCH 51 52 ATOM 52 N LIG 1 7.213 -4.071 -0.679 0.00 0.00 -0.320 NA ATOM 53 H LIG 1 8.138 -3.648 -0.585 0.00 0.00 +0.119 HD ATOM 54 H LIG 1 7.102 -4.725 0.100 0.00 0.00 +0.119 HD ENDBRANCH 51 52 BRANCH 51 55 ATOM 55 C LIG 1 6.130 -2.185 -1.863 0.00 0.00 +0.063 C BRANCH 55 56 ATOM 56 C LIG 1 7.336 -1.290 -2.047 0.00 0.00 -0.045 A ATOM 57 C LIG 1 7.348 0.006 -1.513 0.00 0.00 +0.004 A ATOM 58 C LIG 1 8.468 0.826 -1.671 0.00 0.00 +0.000 A ATOM 59 C LIG 1 9.584 0.359 -2.361 0.00 0.00 +0.000 A ATOM 60 C LIG 1 9.582 -0.928 -2.896 0.00 0.00 +0.000 A ATOM 61 C LIG 1 8.464 -1.748 -2.741 0.00 0.00 +0.004 A ENDBRANCH 55 56 ENDBRANCH 51 55 ENDBRANCH 48 51 ENDBRANCH 44 45 BRANCH 44 62 ATOM 62 C LIG 1 4.603 -1.649 2.470 0.00 0.00 +0.015 C ATOM 63 C LIG 1 5.729 -0.733 2.970 0.00 0.00 +0.010 C BRANCH 62 65 ATOM 64 C LIG 1 4.040 -2.604 4.783 0.00 0.00 +0.004 C ATOM 65 C LIG 1 3.525 -1.862 3.555 0.00 0.00 +0.002 C ENDBRANCH 62 65 ENDBRANCH 44 62 ENDBRANCH 40 44 ENDBRANCH 39 42 ENDBRANCH 36 39 ENDBRANCH 1 36 BRANCH 1 66 ATOM 66 C LIG 1 0.660 4.796 0.818 0.00 0.00 +0.028 C BRANCH 66 67 ATOM 67 C LIG 1 -0.337 5.969 0.942 0.00 0.00 -0.015 C ATOM 68 C LIG 1 -1.718 5.521 1.415 0.00 0.00 +0.007 C ATOM 69 C LIG 1 -0.446 6.825 -0.319 0.00 0.00 +0.007 C ENDBRANCH 66 67 ENDBRANCH 1 66 TORSDOF 24