REMARK Name = BDB052168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.042 -1.296 -0.083 0.00 0.00 +0.093 C ENDROOT BRANCH 1 3 ATOM 2 N LIG 1 -2.373 0.822 0.485 0.00 0.00 -0.294 N ATOM 3 C LIG 1 -1.678 -0.315 0.912 0.00 0.00 +0.221 C ATOM 4 O LIG 1 -1.564 -0.600 2.111 0.00 0.00 -0.275 OA BRANCH 2 5 ATOM 5 C LIG 1 -2.813 1.861 1.424 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -3.564 1.548 2.690 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -2.188 2.152 2.760 0.00 0.00 +0.024 C ENDBRANCH 2 5 BRANCH 2 8 ATOM 8 C LIG 1 -2.760 1.098 -0.914 0.00 0.00 +0.144 C BRANCH 8 15 ATOM 9 C LIG 1 -6.441 0.014 -0.665 0.00 0.00 +0.063 A ATOM 10 N LIG 1 -7.036 0.783 -1.661 0.00 0.00 -0.142 N ATOM 11 O LIG 1 -8.284 0.728 -1.893 0.00 0.00 -0.164 OA ATOM 12 C LIG 1 -6.243 1.628 -2.413 0.00 0.00 +0.153 A ATOM 13 C LIG 1 -4.874 1.738 -2.187 0.00 0.00 +0.065 A ATOM 14 CL LIG 1 -3.988 2.800 -3.220 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 -4.258 1.006 -1.165 0.00 0.00 -0.009 A ATOM 16 C LIG 1 -5.061 0.130 -0.419 0.00 0.00 +0.031 A BRANCH 9 17 ATOM 17 C LIG 1 -7.303 -0.920 0.140 0.00 0.00 +0.059 C BRANCH 17 18 ATOM 18 C LIG 1 -7.713 -0.347 1.496 0.00 0.00 +0.034 C BRANCH 18 19 ATOM 19 C LIG 1 -8.750 0.771 1.395 0.00 0.00 +0.160 C BRANCH 19 21 ATOM 20 C LIG 1 -8.350 2.147 3.291 0.00 0.00 +0.193 C ATOM 21 O LIG 1 -9.181 1.160 2.701 0.00 0.00 -0.383 OA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 9 17 ENDBRANCH 8 15 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 -0.046 -0.617 -1.043 0.00 0.00 +0.049 C BRANCH 22 23 ATOM 23 C LIG 1 1.333 -1.237 -0.982 0.00 0.00 -0.047 A ATOM 24 C LIG 1 1.729 -2.192 -1.925 0.00 0.00 +0.004 A ATOM 25 C LIG 1 2.986 -2.794 -1.839 0.00 0.00 +0.004 A ATOM 26 C LIG 1 3.868 -2.454 -0.807 0.00 0.00 -0.047 A ATOM 27 C LIG 1 3.475 -1.493 0.130 0.00 0.00 +0.004 A ATOM 28 C LIG 1 2.219 -0.890 0.045 0.00 0.00 +0.004 A BRANCH 26 29 ATOM 29 C LIG 1 5.222 -3.110 -0.710 0.00 0.00 +0.038 C BRANCH 29 30 ATOM 30 C LIG 1 6.243 -2.552 -1.706 0.00 0.00 +0.046 C BRANCH 30 31 ATOM 31 C LIG 1 6.663 -1.109 -1.423 0.00 0.00 +0.229 C BRANCH 31 32 ATOM 32 O LIG 1 7.197 -1.034 -0.093 0.00 0.00 -0.489 OA BRANCH 32 33 ATOM 33 C LIG 1 8.064 0.024 0.034 0.00 0.00 +0.157 A ATOM 34 C LIG 1 7.603 1.287 0.422 0.00 0.00 +0.084 A ATOM 35 CL LIG 1 5.931 1.588 0.727 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 8.503 2.345 0.590 0.00 0.00 +0.027 A ATOM 37 C LIG 1 9.876 2.152 0.385 0.00 0.00 -0.047 A ATOM 38 C LIG 1 10.839 3.282 0.608 0.00 0.00 +0.044 C ATOM 39 C LIG 1 10.337 0.878 0.030 0.00 0.00 +0.027 A ATOM 40 C LIG 1 9.438 -0.180 -0.141 0.00 0.00 +0.084 A ATOM 41 CL LIG 1 10.074 -1.731 -0.567 0.00 0.00 -0.080 Cl ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 1 42 ATOM 42 C LIG 1 -2.108 -2.188 -0.736 0.00 0.00 +0.090 C BRANCH 42 43 ATOM 43 N LIG 1 -1.538 -3.261 -1.548 0.00 0.00 -0.329 NA ATOM 44 H LIG 1 -2.267 -3.927 -1.800 0.00 0.00 +0.118 HD ATOM 45 H LIG 1 -0.860 -3.787 -0.992 0.00 0.00 +0.118 HD ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 17