REMARK Name = BDB037872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.578 1.904 -1.856 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.232 1.315 -0.870 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.578 -0.028 -0.855 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.321 -0.232 0.336 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.524 0.941 0.953 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 -0.188 -0.926 -1.989 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.198 -0.471 -2.493 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -0.851 1.864 0.234 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.181 1.042 -2.807 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.777 1.472 -3.799 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.822 -1.486 0.923 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.160 -1.533 1.289 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.775 -2.744 1.762 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.268 -2.587 1.645 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.525 -1.229 1.039 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.555 -3.661 0.870 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.177 -0.467 1.153 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.078 -2.455 1.077 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -4.210 0.421 2.337 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -4.289 1.124 3.260 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -0.804 3.215 0.783 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -2.078 3.629 1.535 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -1.977 5.088 1.974 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -0.623 5.534 2.082 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 0.222 4.551 2.672 0.00 0.00 +0.162 C ATOM 26 C LIG 1 0.418 3.396 1.697 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.284 -0.726 -1.537 0.00 0.00 -0.303 N ATOM 28 H LIG 1 2.342 -0.130 -0.721 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 3.129 -1.805 -1.653 0.00 0.00 +0.220 C ATOM 30 O LIG 1 3.059 -2.595 -2.596 0.00 0.00 -0.275 OA BRANCH 29 31 ATOM 31 C LIG 1 4.121 -1.949 -0.542 0.00 0.00 +0.049 C ATOM 32 C LIG 1 4.276 -3.161 0.431 0.00 0.00 +0.032 C ATOM 33 C LIG 1 5.441 -2.198 0.886 0.00 0.00 +0.069 C ATOM 34 C LIG 1 5.676 -1.998 -0.662 0.00 0.00 +0.032 C ATOM 35 C LIG 1 4.361 -1.059 0.716 0.00 0.00 +0.032 C BRANCH 33 36 ATOM 36 C LIG 1 6.431 -2.378 1.958 0.00 0.00 +0.396 C ATOM 37 F LIG 1 7.181 -3.480 1.742 0.00 0.00 -0.170 F ATOM 38 F LIG 1 5.820 -2.510 3.155 0.00 0.00 -0.170 F ATOM 39 F LIG 1 7.257 -1.312 2.025 0.00 0.00 -0.170 F ENDBRANCH 33 36 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 40 ATOM 40 C LIG 1 -0.245 -2.415 -1.762 0.00 0.00 -0.001 C ATOM 41 C LIG 1 -1.523 -3.187 -1.996 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -0.366 -3.357 -2.936 0.00 0.00 +0.004 C ENDBRANCH 6 40 BRANCH 1 44 ATOM 43 C LIG 1 -0.427 3.925 -2.867 0.00 0.00 +0.025 C ATOM 44 C LIG 1 0.748 3.334 -2.102 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 8