REMARK Name = BDB043260 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.063 -0.397 -1.117 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.161 0.409 -0.102 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.556 0.190 -1.005 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.852 0.042 0.139 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.359 0.065 1.266 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.084 0.732 0.994 0.00 0.00 +0.113 C BRANCH 6 7 ATOM 7 C LIG 1 -4.206 1.681 0.507 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 -5.427 1.224 -0.323 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -6.569 0.624 0.506 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -7.872 0.549 -0.300 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.657 0.441 -1.810 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.376 -0.309 -2.148 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.127 0.353 -1.552 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.495 -0.529 1.786 0.00 0.00 +0.243 C BRANCH 14 15 ATOM 15 C LIG 1 -4.357 -0.214 3.012 0.00 0.00 +0.338 C ATOM 16 O LIG 1 -5.341 -0.880 3.320 0.00 0.00 -0.248 OA BRANCH 15 18 ATOM 17 C LIG 1 -4.612 1.135 4.907 0.00 0.00 +0.280 C ATOM 18 O LIG 1 -3.862 0.827 3.731 0.00 0.00 -0.466 OA ENDBRANCH 15 18 ENDBRANCH 14 15 BRANCH 14 19 ATOM 19 O LIG 1 -4.123 -1.486 0.924 0.00 0.00 -0.379 OA ATOM 20 H LIG 1 -4.631 -2.082 1.509 0.00 0.00 +0.211 HD ENDBRANCH 14 19 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 N LIG 1 1.364 -0.472 -0.827 0.00 0.00 -0.302 N ATOM 22 H LIG 1 1.641 -1.170 -0.145 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 2.157 0.653 -0.911 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.750 1.720 -1.375 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 C LIG 1 3.608 0.478 -0.416 0.00 0.00 +0.166 C BRANCH 25 26 ATOM 26 N LIG 1 4.352 1.648 -0.866 0.00 0.00 -0.269 N ATOM 27 H LIG 1 3.835 2.453 -1.205 0.00 0.00 +0.153 HD ATOM 28 C LIG 1 5.701 1.653 -1.013 0.00 0.00 +0.401 C ATOM 29 O LIG 1 6.429 0.715 -0.731 0.00 0.00 -0.226 OA BRANCH 28 30 ATOM 30 O LIG 1 6.084 2.846 -1.517 0.00 0.00 -0.445 OA BRANCH 30 31 ATOM 31 C LIG 1 7.484 3.128 -1.770 0.00 0.00 +0.107 C ATOM 32 C LIG 1 8.065 2.179 -2.825 0.00 0.00 +0.055 C ATOM 33 C LIG 1 7.497 4.557 -2.336 0.00 0.00 +0.055 C ATOM 34 C LIG 1 8.298 3.108 -0.471 0.00 0.00 +0.055 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 35 ATOM 35 C LIG 1 3.680 0.336 1.115 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 3.513 -1.085 1.605 0.00 0.00 -0.045 A ATOM 37 C LIG 1 4.453 -2.069 1.264 0.00 0.00 +0.004 A ATOM 38 C LIG 1 4.291 -3.385 1.699 0.00 0.00 +0.000 A ATOM 39 C LIG 1 3.195 -3.729 2.487 0.00 0.00 +0.000 A ATOM 40 C LIG 1 2.265 -2.756 2.848 0.00 0.00 +0.000 A ATOM 41 C LIG 1 2.426 -1.439 2.413 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 23 25 ENDBRANCH 1 21 BRANCH 1 42 ATOM 42 C LIG 1 -0.588 -1.698 -1.755 0.00 0.00 +0.034 C BRANCH 42 43 ATOM 43 C LIG 1 -0.201 -3.035 -1.084 0.00 0.00 -0.015 C ATOM 44 C LIG 1 -0.670 -4.198 -1.966 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -0.783 -3.202 0.317 0.00 0.00 +0.007 C ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 17