REMARK Name = BDB034212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.321 2.324 -0.412 0.00 0.00 -0.487 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.772 1.921 0.303 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -1.762 1.031 -0.128 0.00 0.00 +0.051 A ATOM 4 C LIG 1 -2.807 0.740 0.738 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -3.988 -0.150 0.536 0.00 0.00 +0.144 C ATOM 6 N LIG 1 -4.662 -0.085 1.827 0.00 0.00 -0.282 N ATOM 7 C LIG 1 -4.071 0.838 2.678 0.00 0.00 +0.248 C ATOM 8 O LIG 1 -4.452 1.192 3.777 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -2.865 1.327 2.000 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -1.910 2.212 2.452 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -0.855 2.505 1.585 0.00 0.00 +0.046 A BRANCH 6 12 ATOM 12 C LIG 1 -6.005 -0.600 2.061 0.00 0.00 +0.163 C ATOM 13 C LIG 1 -7.078 0.187 1.289 0.00 0.00 +0.240 C ATOM 14 O LIG 1 -6.877 1.248 0.703 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 -8.328 -0.389 1.273 0.00 0.00 -0.255 N ATOM 16 H LIG 1 -9.021 0.126 0.746 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 -8.585 -1.732 1.386 0.00 0.00 +0.219 C ATOM 18 O LIG 1 -9.631 -2.215 0.962 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -7.527 -2.567 2.069 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -6.130 -2.080 1.712 0.00 0.00 +0.041 C ENDBRANCH 6 12 ENDBRANCH 1 2 BRANCH 1 22 ATOM 21 C LIG 1 1.297 0.335 -1.573 0.00 0.00 +0.097 C ATOM 22 C LIG 1 0.604 1.735 -1.689 0.00 0.00 +0.190 C ATOM 23 C LIG 1 1.460 2.746 -2.462 0.00 0.00 +0.046 C ATOM 24 C LIG 1 1.829 2.233 -3.849 0.00 0.00 +0.004 C ATOM 25 C LIG 1 2.499 0.864 -3.814 0.00 0.00 +0.002 C ATOM 26 C LIG 1 1.712 -0.146 -2.983 0.00 0.00 +0.022 C BRANCH 21 29 ATOM 27 C LIG 1 4.146 -0.672 -0.786 0.00 0.00 +0.048 C ATOM 28 C LIG 1 3.596 0.769 -0.613 0.00 0.00 +0.094 C ATOM 29 N LIG 1 2.244 0.241 -0.442 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 2.770 -1.113 -0.217 0.00 0.00 +0.094 C BRANCH 27 35 ATOM 31 C LIG 1 7.947 -1.767 1.269 0.00 0.00 +0.053 A ATOM 32 C LIG 1 7.944 -0.796 0.270 0.00 0.00 +0.039 A ATOM 33 C LIG 1 6.747 -0.458 -0.374 0.00 0.00 +0.046 A ATOM 34 CL LIG 1 6.836 0.735 -1.625 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 5.511 -1.061 -0.047 0.00 0.00 -0.023 A ATOM 36 C LIG 1 5.562 -2.050 0.960 0.00 0.00 +0.006 A ATOM 37 C LIG 1 6.752 -2.397 1.611 0.00 0.00 +0.019 A BRANCH 31 39 ATOM 38 N LIG 1 10.156 -2.410 2.466 0.00 0.00 -0.191 NA ATOM 39 C LIG 1 9.167 -2.121 1.931 0.00 0.00 +0.099 C ENDBRANCH 31 39 ENDBRANCH 27 35 ENDBRANCH 21 29 ENDBRANCH 1 22 TORSDOF 6