REMARK Name = BDB006251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.511 0.803 -1.440 0.00 0.00 -0.232 N ATOM 2 C LIG 1 -2.065 0.110 -0.294 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.761 -0.229 -0.601 0.00 0.00 +0.031 A ATOM 4 C LIG 1 0.464 -0.875 -0.065 0.00 0.00 +0.146 C ATOM 5 N LIG 1 1.361 -0.863 -1.251 0.00 0.00 -0.251 N ATOM 6 C LIG 1 0.756 -0.256 -2.381 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.220 -0.064 -3.495 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.562 0.125 -1.924 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -1.638 0.645 -2.495 0.00 0.00 -0.161 NA ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 0.082 -2.242 0.489 0.00 0.00 -0.019 A ATOM 11 C LIG 1 -0.388 -3.353 -0.256 0.00 0.00 -0.044 A ATOM 12 C LIG 1 -0.596 -3.338 -1.747 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -0.703 -4.553 0.418 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -0.557 -4.667 1.798 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -0.951 -6.145 2.584 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -0.095 -3.592 2.539 0.00 0.00 +0.020 A ATOM 17 C LIG 1 0.219 -2.397 1.891 0.00 0.00 +0.007 A ENDBRANCH 4 10 BRANCH 5 18 ATOM 18 C LIG 1 2.668 -1.439 -1.242 0.00 0.00 +0.081 A ATOM 19 C LIG 1 3.447 -1.553 -0.071 0.00 0.00 +0.142 A ATOM 20 C LIG 1 4.673 -2.233 -0.080 0.00 0.00 +0.049 A ATOM 21 C LIG 1 5.181 -2.745 -1.270 0.00 0.00 +0.024 A ATOM 22 C LIG 1 4.458 -2.583 -2.445 0.00 0.00 +0.043 A ATOM 23 CL LIG 1 5.085 -3.211 -3.920 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 3.217 -1.939 -2.435 0.00 0.00 +0.047 A BRANCH 19 25 ATOM 25 O LIG 1 3.019 -0.991 1.105 0.00 0.00 -0.489 OA BRANCH 25 26 ATOM 26 C LIG 1 3.862 0.087 1.560 0.00 0.00 +0.244 C BRANCH 26 27 ATOM 27 C LIG 1 3.613 1.381 0.760 0.00 0.00 +0.124 C BRANCH 27 28 ATOM 28 N LIG 1 4.255 2.575 1.340 0.00 0.00 -0.305 NA ATOM 29 C LIG 1 3.753 3.781 0.672 0.00 0.00 +0.104 C ATOM 30 C LIG 1 5.714 2.520 1.218 0.00 0.00 +0.104 C ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 19 25 ENDBRANCH 5 18 BRANCH 1 32 ATOM 31 C LIG 1 -4.110 2.570 -0.789 0.00 0.00 +0.145 A ATOM 32 C LIG 1 -3.680 1.571 -1.676 0.00 0.00 +0.107 A ATOM 33 C LIG 1 -4.359 1.364 -2.890 0.00 0.00 +0.031 A ATOM 34 C LIG 1 -5.518 2.080 -3.179 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.990 3.021 -2.270 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -5.287 3.270 -1.087 0.00 0.00 +0.048 A BRANCH 31 38 ATOM 37 C LIG 1 -3.571 4.048 1.003 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -3.316 2.844 0.289 0.00 0.00 -0.493 OA ENDBRANCH 31 38 ENDBRANCH 1 32 BRANCH 2 39 ATOM 39 C LIG 1 -2.853 -0.317 0.923 0.00 0.00 +0.032 C ATOM 40 C LIG 1 -4.368 -0.388 0.766 0.00 0.00 +0.014 C ATOM 41 C LIG 1 -2.444 0.432 2.190 0.00 0.00 +0.014 C ENDBRANCH 2 39 TORSDOF 9