REMARK Name = BDB052694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.204 0.146 -0.800 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.413 -0.075 -1.930 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.020 -0.010 -1.851 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.608 0.268 -0.631 0.00 0.00 -0.047 A ATOM 5 C LIG 1 0.189 0.502 0.496 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.585 0.436 0.414 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 3.550 0.052 -1.018 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 4.405 0.302 0.097 0.00 0.00 +0.270 C BRANCH 8 9 ATOM 9 C LIG 1 5.854 0.170 -0.364 0.00 0.00 +0.270 C BRANCH 9 10 ATOM 10 O LIG 1 6.712 0.421 0.758 0.00 0.00 -0.486 OA BRANCH 10 16 ATOM 11 C LIG 1 12.204 0.020 -0.672 0.00 0.00 +0.044 C ATOM 12 C LIG 1 10.762 0.132 -0.274 0.00 0.00 -0.047 A ATOM 13 C LIG 1 10.059 -0.996 0.169 0.00 0.00 +0.027 A ATOM 14 C LIG 1 8.707 -0.901 0.512 0.00 0.00 +0.084 A ATOM 15 CL LIG 1 7.912 -2.321 1.092 0.00 0.00 -0.080 Cl ATOM 16 C LIG 1 8.031 0.319 0.389 0.00 0.00 +0.157 A ATOM 17 C LIG 1 8.735 1.452 -0.036 0.00 0.00 +0.084 A ATOM 18 CL LIG 1 7.974 2.999 -0.143 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 10.087 1.355 -0.381 0.00 0.00 +0.027 A ENDBRANCH 10 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 20 ATOM 20 C LIG 1 -2.117 0.340 -0.546 0.00 0.00 +0.044 C BRANCH 20 21 ATOM 21 C LIG 1 -2.758 -0.694 0.408 0.00 0.00 +0.037 C BRANCH 21 22 ATOM 22 C LIG 1 -4.248 -0.403 0.575 0.00 0.00 -0.043 A ATOM 23 C LIG 1 -5.173 -0.660 -0.445 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -6.530 -0.370 -0.271 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -7.000 0.189 0.924 0.00 0.00 -0.016 A ATOM 26 C LIG 1 -6.073 0.456 1.941 0.00 0.00 +0.009 A ATOM 27 C LIG 1 -4.716 0.164 1.770 0.00 0.00 +0.004 A BRANCH 25 28 ATOM 28 C LIG 1 -8.425 0.508 1.097 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.287 -0.235 1.925 0.00 0.00 +0.049 A ATOM 30 CL LIG 1 -8.742 -1.624 2.806 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 -10.636 0.118 2.056 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -11.146 1.215 1.364 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -10.310 1.961 0.537 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -8.964 1.610 0.405 0.00 0.00 +0.010 A ENDBRANCH 25 28 ENDBRANCH 21 22 BRANCH 21 35 ATOM 35 C LIG 1 -2.460 -2.176 0.052 0.00 0.00 +0.086 C BRANCH 35 36 ATOM 36 N LIG 1 -2.664 -2.556 -1.349 0.00 0.00 -0.329 NA ATOM 37 H LIG 1 -1.938 -2.122 -1.917 0.00 0.00 +0.118 HD ATOM 38 H LIG 1 -2.513 -3.561 -1.439 0.00 0.00 +0.118 HD ENDBRANCH 35 36 ENDBRANCH 21 35 ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 11