REMARK Name = BDB044581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.367 -1.518 2.756 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.560 -1.665 1.922 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.723 -2.615 1.607 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 1.949 -0.692 1.022 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.401 0.406 0.932 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 3.157 -1.091 0.143 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 3.188 -0.193 -1.003 0.00 0.00 -0.303 N ATOM 8 H LIG 1 2.885 0.773 -0.875 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 3.828 -0.502 -2.178 0.00 0.00 +0.231 C ATOM 10 O LIG 1 4.375 -1.587 -2.374 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 3.772 0.638 -3.221 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 4.065 1.933 -2.553 0.00 0.00 -0.320 NA ATOM 13 H LIG 1 5.049 1.928 -2.267 0.00 0.00 +0.119 HD ATOM 14 H LIG 1 4.004 2.679 -3.249 0.00 0.00 +0.119 HD ENDBRANCH 11 12 BRANCH 11 15 ATOM 15 C LIG 1 4.671 0.363 -4.444 0.00 0.00 +0.082 C BRANCH 15 16 ATOM 16 C LIG 1 6.137 0.384 -4.150 0.00 0.00 +0.037 A ATOM 17 N LIG 1 6.771 -0.626 -3.463 0.00 0.00 -0.348 N ATOM 18 H LIG 1 6.313 -1.437 -3.049 0.00 0.00 +0.166 HD ATOM 19 C LIG 1 8.086 -0.283 -3.348 0.00 0.00 +0.196 A ATOM 20 N LIG 1 8.339 0.863 -3.938 0.00 0.00 -0.244 NA ATOM 21 C LIG 1 7.137 1.285 -4.445 0.00 0.00 +0.133 A ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 22 ATOM 22 C LIG 1 4.475 -1.009 0.935 0.00 0.00 +0.034 C BRANCH 22 23 ATOM 23 C LIG 1 4.884 -2.325 1.628 0.00 0.00 -0.015 C ATOM 24 C LIG 1 6.032 -2.064 2.609 0.00 0.00 +0.007 C ATOM 25 C LIG 1 5.313 -3.395 0.619 0.00 0.00 +0.007 C ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 26 N LIG 1 -1.652 -0.578 1.643 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -1.288 0.338 1.904 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 -0.859 -1.681 1.824 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -1.054 -2.742 1.226 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -2.780 -0.555 0.705 0.00 0.00 +0.161 C BRANCH 30 33 ATOM 31 N LIG 1 -3.744 1.194 -0.762 0.00 0.00 -0.301 N ATOM 32 H LIG 1 -4.299 0.444 -1.155 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -3.067 0.935 0.408 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -2.705 1.835 1.167 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -4.221 2.553 -1.041 0.00 0.00 +0.186 C BRANCH 35 36 ATOM 36 C LIG 1 -5.481 2.851 -0.215 0.00 0.00 +0.328 C ATOM 37 O LIG 1 -6.242 2.005 0.239 0.00 0.00 -0.249 OA BRANCH 36 39 ATOM 38 C LIG 1 -6.788 4.570 0.694 0.00 0.00 +0.280 C ATOM 39 O LIG 1 -5.653 4.200 -0.091 0.00 0.00 -0.467 OA ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 40 ATOM 40 C LIG 1 -4.478 2.795 -2.538 0.00 0.00 +0.069 C BRANCH 40 41 ATOM 41 C LIG 1 -5.402 1.794 -3.199 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -4.875 0.678 -3.869 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -5.723 -0.261 -4.460 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -7.104 -0.094 -4.386 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -7.638 1.012 -3.730 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -6.793 1.953 -3.138 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 35 40 ENDBRANCH 31 35 ENDBRANCH 30 33 BRANCH 30 47 ATOM 47 C LIG 1 -3.992 -1.344 1.262 0.00 0.00 +0.012 C ATOM 48 C LIG 1 -4.614 -0.698 2.506 0.00 0.00 +0.009 C ATOM 49 C LIG 1 -5.071 -1.605 0.209 0.00 0.00 +0.009 C ENDBRANCH 30 47 ENDBRANCH 26 30 ENDBRANCH 1 28 BRANCH 1 50 ATOM 50 C LIG 1 0.353 -0.313 3.713 0.00 0.00 +0.034 C BRANCH 50 51 ATOM 51 C LIG 1 1.264 -0.454 4.953 0.00 0.00 -0.015 C ATOM 52 C LIG 1 2.749 -0.542 4.609 0.00 0.00 +0.007 C ATOM 53 C LIG 1 1.030 0.735 5.892 0.00 0.00 +0.007 C ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 20