REMARK Name = BDB028984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.039 -3.757 -0.507 0.00 0.00 +0.153 C ATOM 2 N LIG 1 4.938 -2.830 -0.368 0.00 0.00 -0.302 N ATOM 3 C LIG 1 5.102 -1.541 -0.888 0.00 0.00 +0.263 A ATOM 4 O LIG 1 6.126 -1.165 -1.454 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 3.943 -0.694 -0.693 0.00 0.00 +0.091 A ATOM 6 C LIG 1 3.627 0.652 -1.036 0.00 0.00 +0.014 A ATOM 7 C LIG 1 2.332 0.871 -0.592 0.00 0.00 +0.097 A ATOM 8 N LIG 1 1.878 -0.275 0.021 0.00 0.00 -0.322 N ATOM 9 C LIG 1 2.846 -1.237 -0.055 0.00 0.00 +0.149 A ATOM 10 N LIG 1 2.707 -2.493 0.426 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.761 -3.229 0.250 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 4.414 1.681 -1.696 0.00 0.00 -0.013 A ATOM 13 C LIG 1 3.841 2.481 -2.695 0.00 0.00 +0.025 A ATOM 14 C LIG 1 4.596 3.480 -3.328 0.00 0.00 +0.080 A ATOM 15 C LIG 1 5.928 3.685 -2.970 0.00 0.00 +0.147 A ATOM 16 C LIG 1 6.500 2.886 -1.976 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 8.145 3.123 -1.509 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 5.749 1.896 -1.337 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 3.950 4.291 -4.383 0.00 0.00 +0.245 C ATOM 20 O LIG 1 4.413 4.409 -5.507 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 2.779 4.901 -4.020 0.00 0.00 -0.325 N ATOM 22 H LIG 1 2.417 5.575 -4.683 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 2.539 5.024 -3.046 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 6.654 4.686 -3.558 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 7.574 4.613 -3.242 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 0.551 -0.456 0.593 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 0.433 0.108 2.000 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -0.624 -0.262 2.802 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.805 0.453 3.500 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 1.166 1.006 2.422 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -1.667 -1.153 2.489 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -1.480 -2.524 2.322 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 0.024 -3.317 2.595 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -2.600 -3.287 2.047 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -3.855 -2.787 1.942 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 -4.041 -1.465 2.141 0.00 0.00 +0.124 A ATOM 37 C LIG 1 -2.964 -0.636 2.450 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 -5.330 -0.940 2.069 0.00 0.00 -0.305 N ATOM 39 C LIG 1 -5.695 0.024 0.975 0.00 0.00 +0.054 C ATOM 40 C LIG 1 -5.795 1.431 1.593 0.00 0.00 +0.034 C ATOM 41 C LIG 1 -4.697 0.047 -0.200 0.00 0.00 +0.034 C ATOM 42 C LIG 1 -7.085 -0.365 0.372 0.00 0.00 +0.185 C ATOM 43 O LIG 1 -8.129 -0.484 1.345 0.00 0.00 -0.376 OA ATOM 44 C LIG 1 -7.737 -1.237 2.501 0.00 0.00 +0.179 C ATOM 45 C LIG 1 -6.377 -1.937 2.378 0.00 0.00 +0.135 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7