REMARK Name = BDB054275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.719 -0.327 -0.840 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.968 -0.078 -0.333 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.070 0.374 0.572 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.527 -1.041 -1.824 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -3.197 -0.640 -0.901 0.00 0.00 +0.108 C BRANCH 5 6 ATOM 6 C LIG 1 -4.405 0.242 -0.473 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 O LIG 1 -4.278 0.605 0.911 0.00 0.00 -0.387 OA ATOM 8 H LIG 1 -4.475 -0.187 1.445 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -4.485 1.532 -1.337 0.00 0.00 +0.145 C BRANCH 9 10 ATOM 10 O LIG 1 -4.771 1.161 -2.688 0.00 0.00 -0.389 OA ATOM 11 H LIG 1 -5.729 1.010 -2.767 0.00 0.00 +0.210 HD ENDBRANCH 9 10 BRANCH 9 12 ATOM 12 C LIG 1 -5.547 2.523 -0.819 0.00 0.00 +0.037 C BRANCH 12 13 ATOM 13 C LIG 1 -5.582 3.914 -1.491 0.00 0.00 -0.015 C ATOM 14 C LIG 1 -4.264 4.673 -1.329 0.00 0.00 +0.007 C ATOM 15 C LIG 1 -5.999 3.878 -2.960 0.00 0.00 +0.007 C ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 16 ATOM 16 C LIG 1 -3.364 -2.148 -0.565 0.00 0.00 +0.060 C BRANCH 16 17 ATOM 17 C LIG 1 -3.525 -2.505 0.903 0.00 0.00 -0.038 A ATOM 18 C LIG 1 -4.788 -2.765 1.515 0.00 0.00 -0.015 A ATOM 19 C LIG 1 -4.824 -3.031 2.909 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -6.049 -3.269 3.554 0.00 0.00 +0.008 A ATOM 21 C LIG 1 -7.248 -3.258 2.846 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -7.236 -3.013 1.481 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -3.636 -3.057 3.653 0.00 0.00 +0.008 A ATOM 24 C LIG 1 -2.408 -2.833 3.044 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -6.025 -2.773 0.826 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -2.353 -2.563 1.682 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 5 16 ENDBRANCH 2 5 BRANCH 1 27 ATOM 27 C LIG 1 0.441 0.355 -0.084 0.00 0.00 +0.162 C BRANCH 27 29 ATOM 28 C LIG 1 2.783 -0.385 0.326 0.00 0.00 +0.234 C ATOM 29 N LIG 1 1.661 -0.352 -0.465 0.00 0.00 -0.302 N ATOM 30 H LIG 1 1.640 -0.838 -1.357 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 2.834 0.162 1.427 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 3.951 -1.211 -0.255 0.00 0.00 +0.165 C BRANCH 32 33 ATOM 33 N LIG 1 5.171 -0.839 0.446 0.00 0.00 -0.270 N ATOM 34 H LIG 1 5.158 -0.885 1.457 0.00 0.00 +0.153 HD ATOM 35 C LIG 1 5.958 0.173 -0.015 0.00 0.00 +0.401 C ATOM 36 O LIG 1 5.897 0.652 -1.136 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 6.792 0.557 0.977 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 7.730 1.645 0.775 0.00 0.00 +0.107 C ATOM 39 C LIG 1 8.748 1.308 -0.320 0.00 0.00 +0.055 C ATOM 40 C LIG 1 8.474 1.770 2.114 0.00 0.00 +0.055 C ATOM 41 C LIG 1 7.001 2.964 0.494 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 3.660 -2.731 -0.178 0.00 0.00 +0.015 C ATOM 43 C LIG 1 3.573 -3.240 1.268 0.00 0.00 +0.010 C BRANCH 42 45 ATOM 44 C LIG 1 4.390 -4.993 -1.147 0.00 0.00 +0.004 C ATOM 45 C LIG 1 4.714 -3.514 -0.992 0.00 0.00 +0.002 C ENDBRANCH 42 45 ENDBRANCH 32 42 ENDBRANCH 28 32 ENDBRANCH 27 29 BRANCH 27 46 ATOM 46 C LIG 1 0.552 1.883 -0.321 0.00 0.00 +0.015 C ATOM 47 C LIG 1 -0.440 2.655 0.561 0.00 0.00 +0.010 C BRANCH 46 48 ATOM 48 C LIG 1 0.386 2.346 -1.785 0.00 0.00 +0.002 C ATOM 49 C LIG 1 1.456 1.833 -2.736 0.00 0.00 +0.004 C ENDBRANCH 46 48 ENDBRANCH 27 46 ENDBRANCH 1 27 TORSDOF 19