REMARK Name = BDB005873 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.963 -1.028 1.625 0.00 0.00 +0.116 A ATOM 2 N LIG 1 -0.245 0.026 1.080 0.00 0.00 -0.325 N ATOM 3 C LIG 1 -1.153 1.007 0.703 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.389 0.379 0.846 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -3.566 1.012 0.457 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.409 2.285 -0.048 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.224 2.941 -0.154 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.074 2.330 0.242 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.253 -0.849 1.424 0.00 0.00 -0.232 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.586 3.049 -0.495 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -4.420 4.295 -0.957 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -3.553 4.800 -1.035 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.635 4.752 -1.285 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.890 5.855 -1.739 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.554 3.764 -1.022 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.816 2.653 -0.498 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.117 3.163 0.203 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.820 3.513 1.364 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.943 4.331 1.278 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 2.828 4.744 2.688 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 2.330 4.795 0.032 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.671 4.501 -1.113 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.577 3.709 -0.996 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.382 -2.192 2.391 0.00 0.00 +0.078 C ATOM 25 C LIG 1 -1.360 -2.686 3.467 0.00 0.00 +0.018 C BRANCH 24 26 ATOM 26 C LIG 1 0.118 -3.347 1.501 0.00 0.00 +0.170 C BRANCH 26 27 ATOM 27 O LIG 1 -0.615 -3.611 0.309 0.00 0.00 -0.379 OA BRANCH 27 29 ATOM 28 C LIG 1 -2.387 -4.712 -0.835 0.00 0.00 +0.034 C ATOM 29 C LIG 1 -1.878 -4.234 0.511 0.00 0.00 +0.156 C ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 2 30 ATOM 30 C LIG 1 1.201 0.075 0.927 0.00 0.00 +0.127 C BRANCH 30 31 ATOM 31 C LIG 1 1.710 0.144 -0.530 0.00 0.00 +0.009 C ATOM 32 C LIG 1 1.442 -1.143 -1.336 0.00 0.00 +0.005 C ATOM 33 C LIG 1 2.646 -2.079 -1.355 0.00 0.00 +0.003 C ATOM 34 C LIG 1 3.882 -1.421 -1.996 0.00 0.00 -0.014 C ATOM 35 C LIG 1 4.006 -1.785 -3.476 0.00 0.00 +0.007 C ATOM 36 C LIG 1 3.889 0.108 -1.824 0.00 0.00 +0.003 C ATOM 37 C LIG 1 3.205 0.522 -0.527 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8