REMARK Name = BDB043006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.904 2.627 -1.620 0.00 0.00 +0.350 C ATOM 2 C LIG 1 0.476 2.010 -1.867 0.00 0.00 +0.244 C ATOM 3 N LIG 1 0.109 2.108 -3.284 0.00 0.00 -0.229 NA ATOM 4 C LIG 1 0.606 3.101 -3.925 0.00 0.00 +0.240 C ATOM 5 CL LIG 1 0.201 3.250 -5.586 0.00 0.00 -0.040 Cl ATOM 6 N LIG 1 1.411 4.091 -3.429 0.00 0.00 -0.118 NA ATOM 7 N LIG 1 1.983 3.929 -2.332 0.00 0.00 -0.136 NA ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 0.328 0.592 -1.477 0.00 0.00 -0.276 NA ATOM 9 C LIG 1 -1.038 0.077 -1.714 0.00 0.00 +0.096 C ATOM 10 C LIG 1 -1.232 -1.044 -0.685 0.00 0.00 +0.010 C ATOM 11 C LIG 1 -1.861 -2.370 -1.180 0.00 0.00 +0.094 C ATOM 12 N LIG 1 -3.204 -1.792 -0.871 0.00 0.00 -0.298 NA ATOM 13 C LIG 1 -2.527 -0.952 0.165 0.00 0.00 +0.094 C ATOM 14 C LIG 1 0.076 -1.122 0.082 0.00 0.00 +0.026 C ATOM 15 C LIG 1 0.629 0.286 -0.081 0.00 0.00 +0.087 C BRANCH 12 16 ATOM 16 C LIG 1 -4.128 -2.781 -0.257 0.00 0.00 +0.059 C BRANCH 16 17 ATOM 17 C LIG 1 -4.805 -3.709 -1.332 0.00 0.00 -0.000 C ATOM 18 C LIG 1 -5.820 -4.677 -0.700 0.00 0.00 +0.009 C ATOM 19 C LIG 1 -3.812 -4.550 -2.144 0.00 0.00 +0.009 C ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 C LIG 1 -5.204 -2.035 0.596 0.00 0.00 +0.020 C BRANCH 20 21 ATOM 21 C LIG 1 -6.124 -1.093 -0.194 0.00 0.00 +0.016 C BRANCH 21 22 ATOM 22 C LIG 1 -7.069 -0.341 0.744 0.00 0.00 +0.078 C BRANCH 22 23 ATOM 23 N LIG 1 -7.969 0.516 -0.018 0.00 0.00 -0.330 NA ATOM 24 H LIG 1 -8.526 1.081 0.623 0.00 0.00 +0.118 HD ATOM 25 H LIG 1 -7.425 1.170 -0.582 0.00 0.00 +0.118 HD ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 12 16 ENDBRANCH 2 8 BRANCH 1 26 ATOM 26 O LIG 1 2.121 2.715 -0.183 0.00 0.00 -0.461 OA BRANCH 26 28 ATOM 27 C LIG 1 4.520 2.671 0.207 0.00 0.00 +0.081 A ATOM 28 C LIG 1 3.297 3.349 0.118 0.00 0.00 +0.136 A ATOM 29 C LIG 1 3.236 4.715 0.418 0.00 0.00 +0.049 A ATOM 30 C LIG 1 4.406 5.414 0.719 0.00 0.00 +0.042 A ATOM 31 C LIG 1 5.626 4.743 0.722 0.00 0.00 +0.124 A ATOM 32 F LIG 1 6.748 5.422 0.994 0.00 0.00 -0.205 F ATOM 33 C LIG 1 5.699 3.380 0.457 0.00 0.00 +0.055 A BRANCH 27 35 ATOM 34 N LIG 1 4.474 0.275 0.900 0.00 0.00 -0.295 N ATOM 35 C LIG 1 4.623 1.241 -0.100 0.00 0.00 +0.250 C ATOM 36 O LIG 1 4.842 0.972 -1.281 0.00 0.00 -0.270 OA BRANCH 34 37 ATOM 37 C LIG 1 4.427 0.477 2.369 0.00 0.00 +0.070 C ATOM 38 C LIG 1 3.174 1.195 2.859 0.00 0.00 +0.028 C ATOM 39 C LIG 1 5.699 1.096 2.945 0.00 0.00 +0.028 C ENDBRANCH 34 37 BRANCH 34 41 ATOM 40 C LIG 1 5.917 -1.699 0.484 0.00 0.00 +0.024 C ATOM 41 C LIG 1 4.512 -1.120 0.444 0.00 0.00 +0.105 C ENDBRANCH 34 41 ENDBRANCH 27 35 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 12