REMARK Name = BDB052773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.699 4.389 -1.088 0.00 0.00 +0.032 C ATOM 2 C LIG 1 -2.353 5.523 -1.830 0.00 0.00 +0.121 C ATOM 3 N LIG 1 -1.720 5.860 -3.114 0.00 0.00 -0.312 NA ATOM 4 H LIG 1 -2.355 6.439 -3.660 0.00 0.00 +0.122 HD ATOM 5 C LIG 1 -1.369 4.650 -3.855 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -0.345 3.804 -3.080 0.00 0.00 +0.051 C ATOM 7 C LIG 1 -0.719 3.629 -1.624 0.00 0.00 -0.030 C ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 0.089 2.660 -0.859 0.00 0.00 -0.021 A ATOM 9 C LIG 1 0.896 3.106 0.195 0.00 0.00 +0.012 A ATOM 10 C LIG 1 1.726 2.216 0.880 0.00 0.00 +0.046 A ATOM 11 C LIG 1 1.759 0.864 0.536 0.00 0.00 +0.121 A ATOM 12 C LIG 1 0.953 0.412 -0.507 0.00 0.00 +0.046 A ATOM 13 C LIG 1 0.126 1.305 -1.204 0.00 0.00 +0.012 A BRANCH 11 14 ATOM 14 O LIG 1 2.640 0.114 1.263 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 2.495 -1.310 1.256 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 3.332 -1.975 0.163 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 4.729 -1.802 0.460 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 5.452 -2.926 0.150 0.00 0.00 +0.157 A ATOM 19 C LIG 1 5.864 -3.195 -1.160 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 5.470 -2.149 -2.479 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 6.627 -4.334 -1.439 0.00 0.00 +0.027 A ATOM 22 C LIG 1 7.002 -5.213 -0.414 0.00 0.00 -0.047 A ATOM 23 C LIG 1 7.837 -6.420 -0.727 0.00 0.00 +0.044 C ATOM 24 C LIG 1 6.617 -4.925 0.900 0.00 0.00 +0.027 A ATOM 25 C LIG 1 5.850 -3.788 1.180 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 5.402 -3.494 2.823 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 7 8 BRANCH 1 28 ATOM 27 N LIG 1 -2.992 3.162 0.605 0.00 0.00 -0.290 N ATOM 28 C LIG 1 -2.149 4.239 0.325 0.00 0.00 +0.245 C ATOM 29 O LIG 1 -1.774 5.059 1.160 0.00 0.00 -0.270 OA BRANCH 27 30 ATOM 30 C LIG 1 -3.618 2.351 -0.418 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -4.685 2.906 -1.327 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -5.041 1.853 -0.331 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -3.378 2.965 2.009 0.00 0.00 +0.145 C BRANCH 33 36 ATOM 34 C LIG 1 -2.543 -0.755 2.453 0.00 0.00 -0.047 A ATOM 35 C LIG 1 -2.490 0.592 2.062 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -3.468 1.521 2.469 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -4.467 1.080 3.350 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 -5.682 2.140 3.978 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -4.512 -0.253 3.768 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -3.559 -1.166 3.320 0.00 0.00 +0.005 A BRANCH 34 41 ATOM 41 C LIG 1 -1.502 -1.732 1.958 0.00 0.00 +0.037 C BRANCH 41 42 ATOM 42 C LIG 1 -2.098 -2.881 1.134 0.00 0.00 +0.033 C BRANCH 42 43 ATOM 43 C LIG 1 -1.020 -3.848 0.645 0.00 0.00 +0.160 C BRANCH 43 45 ATOM 44 C LIG 1 -0.580 -3.106 -1.569 0.00 0.00 +0.193 C ATOM 45 O LIG 1 -0.085 -3.232 -0.241 0.00 0.00 -0.383 OA ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 14