REMARK Name = BDB009981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.733 -1.335 -0.429 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.439 -1.687 -0.050 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.113 -2.872 -0.511 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -1.374 -3.062 -0.040 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -1.651 -1.996 0.682 0.00 0.00 +0.145 A ATOM 6 N LIG 1 0.510 -3.738 -1.325 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 1.735 -3.304 -1.671 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.579 -1.113 0.684 0.00 0.00 -0.315 N ATOM 9 N LIG 1 2.357 -2.175 -1.276 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.945 -1.765 1.322 0.00 0.00 +0.029 A ATOM 11 C LIG 1 -4.110 -1.556 0.558 0.00 0.00 +0.065 A ATOM 12 C LIG 1 -5.332 -1.348 1.227 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -5.398 -1.347 2.620 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -4.248 -1.571 3.369 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -3.030 -1.786 2.724 0.00 0.00 +0.012 A BRANCH 11 16 ATOM 16 C LIG 1 -4.090 -1.580 -0.955 0.00 0.00 +0.418 C ATOM 17 F LIG 1 -4.071 -2.839 -1.470 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -5.196 -0.986 -1.497 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -3.035 -0.916 -1.505 0.00 0.00 -0.166 F ENDBRANCH 11 16 ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 2.366 -0.180 0.014 0.00 0.00 -0.324 N ATOM 21 H LIG 1 2.302 -0.084 1.021 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 4.750 -0.686 0.345 0.00 0.00 +0.028 C ATOM 23 C LIG 1 3.726 0.095 -0.480 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 3.946 1.620 -0.426 0.00 0.00 +0.009 C ATOM 25 C LIG 1 4.074 2.347 0.940 0.00 0.00 +0.005 C ATOM 26 C LIG 1 5.592 2.447 0.706 0.00 0.00 +0.001 C ATOM 27 C LIG 1 5.339 2.196 -0.791 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 28 ATOM 28 C LIG 1 2.482 -4.221 -2.601 0.00 0.00 +0.375 C ATOM 29 O LIG 1 3.612 -4.047 -3.022 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 1.726 -5.309 -2.924 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 0.847 -5.255 -2.480 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 7 28 BRANCH 8 32 ATOM 32 C LIG 1 -0.587 0.212 1.290 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 -1.330 1.223 0.451 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -0.808 1.658 -0.776 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -1.506 2.581 -1.558 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -2.741 3.089 -1.132 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -3.253 2.670 0.104 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -2.555 1.748 0.887 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -3.487 4.101 -1.968 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -3.166 5.381 -1.632 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.236 3.989 -3.301 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.840 4.008 -1.833 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 10