REMARK Name = BDB052156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.020 1.816 1.444 0.00 0.00 +0.049 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 2.046 0.825 0.338 0.00 0.00 -0.047 A ATOM 3 C LIG 1 1.041 0.887 -0.635 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.269 1.213 -0.279 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.597 1.490 1.054 0.00 0.00 -0.047 A ATOM 6 C LIG 1 0.410 1.436 2.024 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.720 1.108 1.669 0.00 0.00 +0.004 A BRANCH 2 8 ATOM 8 C LIG 1 3.465 0.490 -0.048 0.00 0.00 +0.038 C BRANCH 8 9 ATOM 9 C LIG 1 4.252 1.745 -0.436 0.00 0.00 +0.046 C BRANCH 9 10 ATOM 10 C LIG 1 5.713 1.427 -0.745 0.00 0.00 +0.229 C BRANCH 10 11 ATOM 11 O LIG 1 5.766 0.563 -1.890 0.00 0.00 -0.489 OA BRANCH 11 17 ATOM 12 C LIG 1 11.044 -1.293 -2.923 0.00 0.00 +0.044 C ATOM 13 C LIG 1 9.652 -0.808 -2.640 0.00 0.00 -0.047 A ATOM 14 C LIG 1 8.788 -1.538 -1.815 0.00 0.00 +0.027 A ATOM 15 C LIG 1 7.492 -1.077 -1.562 0.00 0.00 +0.084 A ATOM 16 CL LIG 1 6.464 -2.042 -0.563 0.00 0.00 -0.080 Cl ATOM 17 C LIG 1 7.050 0.132 -2.114 0.00 0.00 +0.157 A ATOM 18 C LIG 1 7.902 0.848 -2.962 0.00 0.00 +0.084 A ATOM 19 CL LIG 1 7.395 2.308 -3.734 0.00 0.00 -0.080 Cl ATOM 20 C LIG 1 9.198 0.387 -3.214 0.00 0.00 +0.027 A ENDBRANCH 11 17 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 21 ATOM 21 C LIG 1 -2.886 0.556 1.655 0.00 0.00 +0.093 C BRANCH 21 22 ATOM 22 C LIG 1 -4.371 0.928 1.686 0.00 0.00 +0.221 C ATOM 23 N LIG 1 -5.317 -0.083 1.497 0.00 0.00 -0.294 N ATOM 24 O LIG 1 -4.717 2.091 1.918 0.00 0.00 -0.275 OA BRANCH 23 25 ATOM 25 C LIG 1 -6.720 0.270 1.633 0.00 0.00 +0.077 C ATOM 26 C LIG 1 -7.716 -0.618 2.337 0.00 0.00 +0.024 C ATOM 27 C LIG 1 -7.288 0.668 2.973 0.00 0.00 +0.024 C ENDBRANCH 23 25 BRANCH 23 28 ATOM 28 C LIG 1 -5.044 -1.407 0.910 0.00 0.00 +0.144 C BRANCH 28 29 ATOM 29 C LIG 1 -5.518 -1.529 -0.527 0.00 0.00 -0.010 A ATOM 30 C LIG 1 -6.377 -2.558 -0.966 0.00 0.00 +0.064 A ATOM 31 CL LIG 1 -6.946 -3.763 0.148 0.00 0.00 -0.082 Cl ATOM 32 C LIG 1 -6.774 -2.614 -2.315 0.00 0.00 +0.060 A ATOM 33 CL LIG 1 -7.833 -3.839 -2.926 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -6.314 -1.662 -3.228 0.00 0.00 +0.021 A ATOM 35 C LIG 1 -5.455 -0.651 -2.807 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.058 -0.589 -1.472 0.00 0.00 +0.007 A ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 21 22 BRANCH 21 37 ATOM 37 C LIG 1 -2.521 -0.241 2.925 0.00 0.00 +0.090 C BRANCH 37 38 ATOM 38 N LIG 1 -2.472 0.556 4.150 0.00 0.00 -0.329 NA ATOM 39 H LIG 1 -3.355 1.052 4.287 0.00 0.00 +0.118 HD ATOM 40 H LIG 1 -2.355 -0.054 4.958 0.00 0.00 +0.118 HD ENDBRANCH 37 38 ENDBRANCH 21 37 ENDBRANCH 1 21 TORSDOF 13