REMARK Name = BDB044224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.983 -1.164 0.004 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.156 -0.112 -0.684 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.339 -1.020 -1.124 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.085 -0.065 0.179 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.006 0.786 1.074 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.242 0.870 -0.612 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.238 0.640 0.577 0.00 0.00 +0.163 C BRANCH 7 8 ATOM 8 O LIG 1 -2.614 -0.078 1.656 0.00 0.00 -0.387 OA ATOM 9 H LIG 1 -1.765 0.381 1.826 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.796 1.968 1.158 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 O LIG 1 -4.376 2.788 0.148 0.00 0.00 -0.389 OA ATOM 12 H LIG 1 -4.641 3.625 0.569 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -4.801 1.769 2.313 0.00 0.00 +0.034 C BRANCH 13 14 ATOM 14 C LIG 1 -5.973 0.805 2.055 0.00 0.00 +0.005 C BRANCH 14 16 ATOM 15 C LIG 1 -7.915 0.021 0.666 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -6.896 1.147 0.871 0.00 0.00 -0.017 C ATOM 17 C LIG 1 -7.633 2.472 1.078 0.00 0.00 +0.007 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -2.902 1.073 -1.996 0.00 0.00 +0.028 C BRANCH 18 19 ATOM 19 C LIG 1 -3.318 -0.164 -2.830 0.00 0.00 -0.009 C ATOM 20 C LIG 1 -3.860 0.323 -4.194 0.00 0.00 +0.003 C ATOM 21 C LIG 1 -4.677 -0.711 -4.969 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -4.444 -2.127 -4.474 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -4.807 -2.252 -2.998 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -4.333 -1.077 -2.137 0.00 0.00 +0.003 C ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 2.149 -0.707 0.776 0.00 0.00 -0.302 N ATOM 26 H LIG 1 1.945 -0.436 1.733 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.179 -0.029 0.154 0.00 0.00 +0.234 C ATOM 28 O LIG 1 3.306 0.032 -1.068 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 4.135 0.698 1.119 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 N LIG 1 5.441 0.760 0.475 0.00 0.00 -0.269 N ATOM 31 H LIG 1 5.491 1.203 -0.433 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 6.319 -0.274 0.602 0.00 0.00 +0.401 C ATOM 33 O LIG 1 6.229 -1.172 1.424 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 7.270 -0.151 -0.350 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 8.310 -1.150 -0.489 0.00 0.00 +0.107 C ATOM 36 C LIG 1 9.174 -0.651 -1.658 0.00 0.00 +0.055 C ATOM 37 C LIG 1 9.184 -1.228 0.767 0.00 0.00 +0.055 C ATOM 38 C LIG 1 7.722 -2.516 -0.863 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 3.561 2.094 1.403 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 4.207 2.760 2.595 0.00 0.00 -0.045 A ATOM 41 C LIG 1 5.381 3.509 2.444 0.00 0.00 +0.004 A ATOM 42 C LIG 1 5.985 4.109 3.550 0.00 0.00 +0.000 A ATOM 43 C LIG 1 5.424 3.962 4.817 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.257 3.218 4.979 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.650 2.619 3.873 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 0.466 -2.501 0.543 0.00 0.00 +0.088 C BRANCH 46 47 ATOM 47 C LIG 1 -0.141 -3.356 -0.517 0.00 0.00 +0.061 A ATOM 48 N LIG 1 -1.022 -2.834 -1.438 0.00 0.00 -0.241 NA ATOM 49 C LIG 1 -1.339 -3.838 -2.224 0.00 0.00 +0.196 A ATOM 50 N LIG 1 -0.716 -4.992 -1.841 0.00 0.00 -0.351 N ATOM 51 H LIG 1 -0.794 -5.891 -2.302 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 0.054 -4.700 -0.751 0.00 0.00 +0.107 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 20