REMARK Name = BDB049044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.411 0.466 1.569 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.094 0.306 0.193 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.225 -0.483 0.191 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.706 -0.612 1.078 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.676 0.871 -0.819 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.053 -0.628 -1.009 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.728 -2.020 -0.996 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.255 -2.505 -2.371 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.995 -4.010 -2.555 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.810 -4.881 -1.597 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.218 -4.345 -1.339 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.681 -3.405 -2.442 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.752 -2.196 -2.590 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.984 0.608 -1.188 0.00 0.00 +0.166 C BRANCH 14 15 ATOM 15 O LIG 1 -4.547 0.649 -2.506 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.798 0.634 -3.133 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.104 0.719 -0.121 0.00 0.00 +0.176 C BRANCH 17 18 ATOM 18 O LIG 1 -4.534 0.838 1.190 0.00 0.00 -0.387 OA ATOM 19 H LIG 1 -4.395 1.801 1.339 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -6.106 1.874 -0.399 0.00 0.00 +0.176 C BRANCH 20 21 ATOM 21 O LIG 1 -6.863 1.636 -1.593 0.00 0.00 -0.386 OA ATOM 22 H LIG 1 -6.233 1.258 -2.249 0.00 0.00 +0.210 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 -5.443 3.271 -0.467 0.00 0.00 +0.171 C BRANCH 23 24 ATOM 24 O LIG 1 -4.607 3.468 0.681 0.00 0.00 -0.387 OA ATOM 25 H LIG 1 -4.244 4.372 0.613 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -6.505 4.380 -0.559 0.00 0.00 +0.189 C BRANCH 26 27 ATOM 27 O LIG 1 -7.207 4.340 -1.794 0.00 0.00 -0.392 OA ATOM 28 H LIG 1 -7.510 3.414 -1.918 0.00 0.00 +0.210 HD ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 29 N LIG 1 0.958 0.905 1.313 0.00 0.00 -0.302 N ATOM 30 H LIG 1 1.042 1.760 0.773 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 1.972 -0.020 1.170 0.00 0.00 +0.234 C ATOM 32 O LIG 1 1.837 -1.213 1.445 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 3.276 0.543 0.577 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 N LIG 1 4.355 -0.360 0.969 0.00 0.00 -0.302 N ATOM 35 H LIG 1 4.198 -1.338 0.766 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 5.143 -0.087 2.066 0.00 0.00 +0.231 C ATOM 37 O LIG 1 5.095 0.984 2.668 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 6.150 -1.198 2.448 0.00 0.00 +0.141 C BRANCH 38 39 ATOM 39 N LIG 1 5.738 -2.527 1.945 0.00 0.00 -0.320 NA ATOM 40 H LIG 1 5.783 -2.551 0.930 0.00 0.00 +0.119 HD ATOM 41 H LIG 1 4.782 -2.724 2.239 0.00 0.00 +0.119 HD ENDBRANCH 38 39 BRANCH 38 42 ATOM 42 C LIG 1 7.587 -0.804 2.014 0.00 0.00 +0.011 C ATOM 43 C LIG 1 8.615 -1.748 2.654 0.00 0.00 +0.009 C BRANCH 42 44 ATOM 44 C LIG 1 7.764 -0.737 0.480 0.00 0.00 +0.002 C ATOM 45 C LIG 1 9.097 -0.137 0.049 0.00 0.00 +0.004 C ENDBRANCH 42 44 ENDBRANCH 38 42 ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 3.130 0.631 -0.951 0.00 0.00 +0.067 C BRANCH 46 47 ATOM 47 C LIG 1 4.386 1.068 -1.671 0.00 0.00 -0.045 A ATOM 48 C LIG 1 5.024 2.275 -1.351 0.00 0.00 +0.004 A ATOM 49 C LIG 1 6.188 2.662 -2.019 0.00 0.00 +0.000 A ATOM 50 C LIG 1 6.721 1.853 -3.019 0.00 0.00 +0.000 A ATOM 51 C LIG 1 6.090 0.658 -3.356 0.00 0.00 +0.000 A ATOM 52 C LIG 1 4.928 0.269 -2.688 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 31 33 ENDBRANCH 1 29 BRANCH 1 53 ATOM 53 C LIG 1 -1.171 1.491 2.417 0.00 0.00 +0.031 C BRANCH 53 55 ATOM 54 C LIG 1 -1.381 2.619 4.662 0.00 0.00 +0.004 C ATOM 55 C LIG 1 -0.585 1.629 3.825 0.00 0.00 -0.001 C ENDBRANCH 53 55 ENDBRANCH 1 53 TORSDOF 25