REMARK Name = BDB052779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.940 0.533 -1.602 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -0.167 -0.531 -1.410 0.00 0.00 +0.033 C ATOM 3 C LIG 1 -0.278 -1.591 -2.521 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.239 -1.140 -3.877 0.00 0.00 +0.081 C ATOM 5 N LIG 1 1.602 -0.641 -3.753 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 1.972 -0.443 -4.683 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 1.627 0.596 -2.969 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.532 0.129 -1.182 0.00 0.00 -0.043 A ATOM 9 C LIG 1 -2.199 -0.048 0.038 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -3.438 0.560 0.278 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -4.027 1.360 -0.695 0.00 0.00 +0.121 A ATOM 12 C LIG 1 -3.377 1.527 -1.918 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -2.141 0.924 -2.160 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 -5.220 2.016 -0.599 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 -5.837 2.143 0.682 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 -6.839 1.016 0.933 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 -7.920 1.135 -0.012 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 -9.111 0.737 0.541 0.00 0.00 +0.157 A ATOM 19 C LIG 1 -9.530 -0.595 0.455 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 -8.556 -1.806 -0.297 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 -10.765 -0.983 0.987 0.00 0.00 +0.027 A ATOM 22 C LIG 1 -11.599 -0.045 1.609 0.00 0.00 -0.047 A ATOM 23 C LIG 1 -12.932 -0.463 2.156 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -11.191 1.295 1.666 0.00 0.00 +0.027 A ATOM 25 C LIG 1 -9.957 1.682 1.129 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 -9.516 3.347 1.222 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 3.033 -0.099 -0.265 0.00 0.00 -0.294 N ATOM 28 C LIG 1 1.871 0.656 -0.387 0.00 0.00 +0.221 C ATOM 29 O LIG 1 1.546 1.456 0.504 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 3.381 -1.239 -1.080 0.00 0.00 +0.077 C ATOM 31 C LIG 1 4.063 -2.457 -0.492 0.00 0.00 +0.024 C ATOM 32 C LIG 1 2.658 -2.556 -0.976 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 4.006 0.332 0.753 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 7.744 -0.043 0.020 0.00 0.00 -0.010 A ATOM 35 C LIG 1 6.447 -0.253 0.512 0.00 0.00 +0.013 A ATOM 36 C LIG 1 5.388 0.624 0.199 0.00 0.00 -0.011 A ATOM 37 C LIG 1 5.666 1.738 -0.608 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 4.456 2.891 -1.043 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 6.960 1.964 -1.085 0.00 0.00 +0.021 A ATOM 40 C LIG 1 7.995 1.081 -0.770 0.00 0.00 +0.008 A BRANCH 34 41 ATOM 41 C LIG 1 8.857 -0.998 0.375 0.00 0.00 +0.269 C BRANCH 41 42 ATOM 42 O LIG 1 9.587 -0.493 1.496 0.00 0.00 -0.446 OA BRANCH 42 46 ATOM 43 C LIG 1 9.685 -0.613 5.066 0.00 0.00 +0.131 C ATOM 44 N LIG 1 9.969 -0.410 3.672 0.00 0.00 -0.284 N ATOM 45 H LIG 1 10.539 0.369 3.376 0.00 0.00 +0.152 HD ATOM 46 C LIG 1 9.212 -0.988 2.697 0.00 0.00 +0.400 C ATOM 47 O LIG 1 8.330 -1.813 2.888 0.00 0.00 -0.226 OA ENDBRANCH 42 46 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 13