REMARK Name = BDB044339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.925 -1.462 0.972 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.417 -2.030 1.545 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.050 -2.625 2.222 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.404 -1.192 0.813 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.030 -0.295 0.094 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.819 -1.720 1.844 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.401 -2.701 2.903 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 2.787 -4.162 2.572 0.00 0.00 -0.009 C ATOM 9 C LIG 1 4.156 -4.321 1.902 0.00 0.00 +0.003 C ATOM 10 C LIG 1 4.613 -5.784 1.874 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.466 -6.792 1.811 0.00 0.00 +0.000 C ATOM 12 C LIG 1 2.239 -6.213 1.124 0.00 0.00 +0.000 C ATOM 13 C LIG 1 1.704 -4.972 1.845 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 2.744 -1.367 0.639 0.00 0.00 +0.136 C BRANCH 14 15 ATOM 15 O LIG 1 4.120 -1.360 1.045 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 4.203 -0.707 1.762 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 2.553 -2.212 -0.631 0.00 0.00 +0.052 C BRANCH 17 18 ATOM 18 C LIG 1 3.707 -2.131 -1.633 0.00 0.00 +0.107 C BRANCH 18 20 ATOM 19 C LIG 1 3.527 0.109 -2.689 0.00 0.00 +0.213 C ATOM 20 N LIG 1 4.190 -0.790 -1.885 0.00 0.00 -0.315 N ATOM 21 H LIG 1 4.881 -0.444 -1.229 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 2.520 -0.172 -3.331 0.00 0.00 -0.276 OA BRANCH 19 23 ATOM 23 C LIG 1 4.229 1.459 -2.763 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 3.297 2.623 -3.105 0.00 0.00 +0.012 C BRANCH 24 26 ATOM 25 C LIG 1 2.017 2.455 -0.887 0.00 0.00 +0.007 C ATOM 26 C LIG 1 2.696 3.375 -1.899 0.00 0.00 -0.017 C ATOM 27 C LIG 1 3.738 4.248 -1.194 0.00 0.00 +0.007 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 N LIG 1 -2.696 -0.451 0.233 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -2.595 -0.487 -0.772 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -2.878 0.805 0.771 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -2.417 1.107 1.876 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.831 1.765 0.011 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 N LIG 1 -3.565 3.118 0.483 0.00 0.00 -0.269 N ATOM 34 H LIG 1 -2.758 3.272 1.078 0.00 0.00 +0.153 HD ATOM 35 C LIG 1 -4.420 4.157 0.331 0.00 0.00 +0.401 C ATOM 36 O LIG 1 -5.484 4.104 -0.266 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 -3.893 5.242 0.933 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 -4.525 6.543 0.818 0.00 0.00 +0.107 C ATOM 39 C LIG 1 -5.925 6.552 1.442 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -4.537 7.014 -0.639 0.00 0.00 +0.055 C ATOM 41 C LIG 1 -3.623 7.482 1.631 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -3.905 1.639 -1.524 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 -2.800 2.277 -2.331 0.00 0.00 -0.045 A ATOM 44 C LIG 1 -1.643 1.572 -2.676 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -0.666 2.162 -3.481 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -0.824 3.470 -3.934 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -1.962 4.189 -3.585 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -2.948 3.593 -2.798 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 -2.317 -2.865 0.464 0.00 0.00 +0.086 C BRANCH 49 50 ATOM 50 C LIG 1 -2.179 -3.958 1.478 0.00 0.00 +0.040 A ATOM 51 N LIG 1 -1.863 -5.264 1.175 0.00 0.00 -0.337 N ATOM 52 C LIG 1 -1.606 -5.818 -0.133 0.00 0.00 +0.150 C ATOM 53 C LIG 1 -1.843 -5.971 2.344 0.00 0.00 +0.199 A ATOM 54 N LIG 1 -2.114 -5.203 3.374 0.00 0.00 -0.244 NA ATOM 55 C LIG 1 -2.365 -3.967 2.849 0.00 0.00 +0.133 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 21