REMARK Name = BDB052889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.857 -2.973 -0.900 0.00 0.00 -0.029 C ATOM 2 C LIG 1 -2.345 -3.533 -2.230 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -3.722 -4.224 -2.106 0.00 0.00 +0.072 C ATOM 4 N LIG 1 -3.698 -5.128 -0.931 0.00 0.00 -0.304 NA ATOM 5 H LIG 1 -2.837 -5.675 -0.932 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -3.692 -4.255 0.275 0.00 0.00 +0.103 C ATOM 7 C LIG 1 -5.079 -3.542 0.378 0.00 0.00 +0.104 C ATOM 8 N LIG 1 -5.828 -3.453 -0.903 0.00 0.00 -0.313 NA ATOM 9 H LIG 1 -6.168 -4.403 -1.077 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -4.880 -3.173 -2.004 0.00 0.00 +0.100 C ATOM 11 C LIG 1 -2.541 -3.257 0.236 0.00 0.00 +0.036 C ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 1.740 -0.627 -1.081 0.00 0.00 +0.121 A ATOM 13 C LIG 1 0.637 -0.295 -1.869 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -0.539 -1.049 -1.806 0.00 0.00 +0.012 A ATOM 15 C LIG 1 -0.629 -2.154 -0.954 0.00 0.00 -0.021 A ATOM 16 C LIG 1 0.489 -2.493 -0.181 0.00 0.00 +0.012 A ATOM 17 C LIG 1 1.665 -1.734 -0.239 0.00 0.00 +0.046 A BRANCH 12 18 ATOM 18 O LIG 1 2.820 0.196 -1.234 0.00 0.00 -0.489 OA BRANCH 18 19 ATOM 19 C LIG 1 3.892 0.036 -0.306 0.00 0.00 +0.270 C BRANCH 19 20 ATOM 20 C LIG 1 4.920 1.130 -0.576 0.00 0.00 +0.270 C BRANCH 20 21 ATOM 21 O LIG 1 5.992 1.002 0.368 0.00 0.00 -0.486 OA BRANCH 21 27 ATOM 22 C LIG 1 9.642 5.341 -0.097 0.00 0.00 +0.044 C ATOM 23 C LIG 1 8.698 4.183 0.045 0.00 0.00 -0.047 A ATOM 24 C LIG 1 7.599 4.268 0.911 0.00 0.00 +0.027 A ATOM 25 C LIG 1 6.697 3.204 1.020 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 5.385 3.357 2.137 0.00 0.00 -0.080 Cl ATOM 27 C LIG 1 6.867 2.053 0.244 0.00 0.00 +0.157 A ATOM 28 C LIG 1 7.974 1.956 -0.609 0.00 0.00 +0.084 A ATOM 29 CL LIG 1 8.276 0.536 -1.542 0.00 0.00 -0.080 Cl ATOM 30 C LIG 1 8.874 3.021 -0.718 0.00 0.00 +0.027 A ENDBRANCH 21 27 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 1 15 BRANCH 11 31 ATOM 31 C LIG 1 -2.150 -2.740 1.578 0.00 0.00 +0.245 C ATOM 32 N LIG 1 -2.428 -1.414 1.898 0.00 0.00 -0.290 N ATOM 33 O LIG 1 -1.634 -3.535 2.366 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -2.154 -0.999 3.264 0.00 0.00 +0.077 C ATOM 35 C LIG 1 -3.139 -1.335 4.359 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -2.872 0.096 4.010 0.00 0.00 +0.024 C ENDBRANCH 32 34 BRANCH 32 37 ATOM 37 C LIG 1 -3.134 -0.470 1.014 0.00 0.00 +0.143 C BRANCH 37 38 ATOM 38 C LIG 1 -2.448 0.855 0.705 0.00 0.00 -0.027 A ATOM 39 C LIG 1 -3.160 1.890 0.032 0.00 0.00 -0.043 A ATOM 40 C LIG 1 -4.595 1.669 -0.388 0.00 0.00 +0.044 C ATOM 41 C LIG 1 -2.495 3.096 -0.306 0.00 0.00 -0.047 A ATOM 42 C LIG 1 -3.180 4.216 -1.046 0.00 0.00 +0.044 C ATOM 43 C LIG 1 -1.152 3.268 0.053 0.00 0.00 +0.003 A ATOM 44 C LIG 1 -0.455 2.257 0.704 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -1.093 1.060 1.014 0.00 0.00 +0.005 A ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 11 31 TORSDOF 10