REMARK Name = BDB052160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.723 0.880 -1.195 0.00 0.00 +0.093 C ENDROOT BRANCH 1 3 ATOM 2 N LIG 1 -2.407 -1.056 0.260 0.00 0.00 -0.294 N ATOM 3 C LIG 1 -1.956 0.270 0.193 0.00 0.00 +0.221 C ATOM 4 O LIG 1 -1.695 0.902 1.221 0.00 0.00 -0.275 OA BRANCH 2 5 ATOM 5 C LIG 1 -2.578 -1.655 1.573 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -2.097 -3.049 1.894 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -1.399 -1.868 2.489 0.00 0.00 +0.024 C ENDBRANCH 2 5 BRANCH 2 8 ATOM 8 C LIG 1 -2.981 -1.802 -0.871 0.00 0.00 +0.144 C BRANCH 8 11 ATOM 9 C LIG 1 -6.620 -0.535 -0.641 0.00 0.00 -0.045 A ATOM 10 C LIG 1 -5.235 -0.657 -0.432 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -4.473 -1.637 -1.097 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -5.136 -2.470 -2.018 0.00 0.00 +0.046 A ATOM 13 CL LIG 1 -4.293 -3.677 -2.928 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 -6.510 -2.349 -2.240 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -7.250 -1.392 -1.550 0.00 0.00 +0.005 A BRANCH 9 16 ATOM 16 C LIG 1 -7.426 0.493 0.121 0.00 0.00 +0.063 C BRANCH 16 17 ATOM 17 C LIG 1 -7.918 1.657 -0.747 0.00 0.00 +0.164 C BRANCH 17 19 ATOM 18 C LIG 1 -6.388 3.379 -0.148 0.00 0.00 +0.193 C ATOM 19 O LIG 1 -6.874 2.530 -1.181 0.00 0.00 -0.383 OA ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 9 16 ENDBRANCH 8 11 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 -0.413 0.327 -1.804 0.00 0.00 +0.049 C BRANCH 20 21 ATOM 21 C LIG 1 0.878 0.953 -1.328 0.00 0.00 -0.047 A ATOM 22 C LIG 1 1.379 0.684 -0.050 0.00 0.00 +0.004 A ATOM 23 C LIG 1 2.573 1.265 0.383 0.00 0.00 +0.004 A ATOM 24 C LIG 1 3.296 2.119 -0.456 0.00 0.00 -0.047 A ATOM 25 C LIG 1 2.800 2.386 -1.736 0.00 0.00 +0.004 A ATOM 26 C LIG 1 1.603 1.809 -2.168 0.00 0.00 +0.004 A BRANCH 24 27 ATOM 27 C LIG 1 4.596 2.725 0.012 0.00 0.00 +0.038 C BRANCH 27 28 ATOM 28 C LIG 1 5.831 2.105 -0.650 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 6.067 0.640 -0.279 0.00 0.00 +0.229 C BRANCH 29 30 ATOM 30 O LIG 1 6.231 0.538 1.142 0.00 0.00 -0.489 OA BRANCH 30 31 ATOM 31 C LIG 1 6.872 -0.629 1.477 0.00 0.00 +0.157 A ATOM 32 C LIG 1 8.263 -0.638 1.638 0.00 0.00 +0.084 A ATOM 33 CL LIG 1 9.210 0.786 1.388 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 8.925 -1.813 2.011 0.00 0.00 +0.027 A ATOM 35 C LIG 1 8.204 -2.993 2.236 0.00 0.00 -0.047 A ATOM 36 C LIG 1 8.908 -4.244 2.671 0.00 0.00 +0.044 C ATOM 37 C LIG 1 6.809 -2.969 2.115 0.00 0.00 +0.027 A ATOM 38 C LIG 1 6.146 -1.795 1.743 0.00 0.00 +0.084 A ATOM 39 CL LIG 1 4.422 -1.836 1.644 0.00 0.00 -0.080 Cl ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 BRANCH 1 40 ATOM 40 C LIG 1 -1.744 2.418 -1.166 0.00 0.00 +0.090 C BRANCH 40 41 ATOM 41 N LIG 1 -3.105 2.943 -1.020 0.00 0.00 -0.329 NA ATOM 42 H LIG 1 -3.677 2.691 -1.826 0.00 0.00 +0.118 HD ATOM 43 H LIG 1 -3.066 3.962 -1.003 0.00 0.00 +0.118 HD ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 16