REMARK Name = BDB040905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.007 0.181 1.083 0.00 0.00 +0.172 C ATOM 2 C LIG 1 -0.451 1.133 -0.044 0.00 0.00 +0.083 C ATOM 3 C LIG 1 -1.711 0.614 -0.641 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.660 1.211 -1.497 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.626 0.346 -1.827 0.00 0.00 -0.170 NA ATOM 6 N LIG 1 -3.412 -0.739 -1.035 0.00 0.00 -0.218 N ATOM 7 C LIG 1 -2.652 2.579 -2.072 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -2.136 -0.690 -0.478 0.00 0.00 +0.136 A ATOM 9 N LIG 1 -1.350 -1.710 0.081 0.00 0.00 -0.246 N ATOM 10 C LIG 1 -0.147 -1.313 0.696 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.727 -2.133 1.000 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 0.550 1.334 -1.178 0.00 0.00 -0.037 A ATOM 13 C LIG 1 0.866 0.344 -2.127 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.819 0.584 -3.120 0.00 0.00 +0.038 A ATOM 15 C LIG 1 2.470 1.808 -3.169 0.00 0.00 +0.123 A ATOM 16 F LIG 1 3.386 2.033 -4.120 0.00 0.00 -0.205 F ATOM 17 C LIG 1 2.188 2.801 -2.242 0.00 0.00 +0.038 A ATOM 18 C LIG 1 1.234 2.565 -1.251 0.00 0.00 +0.007 A ENDBRANCH 2 12 BRANCH 6 19 ATOM 19 C LIG 1 -4.489 -1.629 -0.776 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -4.576 -2.323 0.440 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -5.659 -3.171 0.682 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.662 -3.318 -0.275 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.595 -2.607 -1.472 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -5.519 -1.753 -1.719 0.00 0.00 +0.028 A ENDBRANCH 6 19 BRANCH 1 26 ATOM 25 C LIG 1 1.730 1.569 2.196 0.00 0.00 +0.245 C ATOM 26 N LIG 1 1.376 0.414 1.543 0.00 0.00 -0.299 N ATOM 27 H LIG 1 1.992 -0.394 1.556 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 0.934 2.475 2.420 0.00 0.00 -0.270 OA BRANCH 25 32 ATOM 29 C LIG 1 6.618 0.432 1.692 0.00 0.00 +0.044 C ATOM 30 C LIG 1 5.509 1.151 2.403 0.00 0.00 -0.050 A ATOM 31 C LIG 1 4.184 1.021 1.963 0.00 0.00 +0.016 A ATOM 32 C LIG 1 3.144 1.671 2.644 0.00 0.00 +0.037 A ATOM 33 C LIG 1 3.434 2.466 3.759 0.00 0.00 +0.013 A ATOM 34 C LIG 1 4.748 2.584 4.210 0.00 0.00 +0.001 A ATOM 35 C LIG 1 5.779 1.922 3.540 0.00 0.00 +0.003 A ENDBRANCH 25 32 ENDBRANCH 1 26 BRANCH 9 36 ATOM 36 C LIG 1 -1.442 -3.132 -0.312 0.00 0.00 +0.228 C BRANCH 36 37 ATOM 37 C LIG 1 -0.706 -3.484 -1.605 0.00 0.00 +0.406 C ATOM 38 F LIG 1 -1.266 -2.856 -2.666 0.00 0.00 -0.169 F ATOM 39 F LIG 1 0.599 -3.147 -1.579 0.00 0.00 -0.169 F ATOM 40 F LIG 1 -0.780 -4.814 -1.844 0.00 0.00 -0.169 F ENDBRANCH 36 37 ENDBRANCH 9 36 TORSDOF 6