REMARK Name = BDB062720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.444 -0.162 1.687 0.00 0.00 -0.293 N ATOM 2 C LIG 1 0.761 0.914 1.127 0.00 0.00 +0.247 C ATOM 3 O LIG 1 1.164 2.072 1.181 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.527 0.614 0.430 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.147 1.640 -0.300 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.370 1.421 -0.947 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -2.964 0.156 -0.848 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -2.355 -0.876 -0.117 0.00 0.00 -0.010 A ATOM 9 C LIG 1 -1.121 -0.659 0.521 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.446 -1.711 1.365 0.00 0.00 +0.055 C ATOM 11 C LIG 1 1.065 -1.524 1.342 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -3.052 -2.140 -0.024 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -4.001 -2.607 0.929 0.00 0.00 +0.173 A ATOM 14 N LIG 1 -4.406 -3.857 0.619 0.00 0.00 -0.167 NA ATOM 15 N LIG 1 -3.736 -4.159 -0.507 0.00 0.00 -0.273 N ATOM 16 C LIG 1 -3.942 -5.444 -1.131 0.00 0.00 +0.172 C ATOM 17 C LIG 1 -2.915 -3.161 -0.938 0.00 0.00 +0.117 A BRANCH 13 18 ATOM 18 C LIG 1 -4.507 -1.845 2.123 0.00 0.00 +0.437 C ATOM 19 F LIG 1 -5.437 -2.521 2.849 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -5.086 -0.666 1.758 0.00 0.00 -0.164 F ATOM 21 F LIG 1 -3.499 -1.530 2.983 0.00 0.00 -0.164 F ENDBRANCH 13 18 ENDBRANCH 8 12 BRANCH 1 22 ATOM 22 C LIG 1 2.772 0.060 2.252 0.00 0.00 +0.143 C BRANCH 22 27 ATOM 23 C LIG 1 5.178 0.511 -0.673 0.00 0.00 +0.124 A ATOM 24 C LIG 1 5.895 -0.689 -0.622 0.00 0.00 +0.091 A ATOM 25 C LIG 1 5.614 -1.645 0.354 0.00 0.00 +0.124 A ATOM 26 C LIG 1 4.605 -1.394 1.286 0.00 0.00 +0.051 A ATOM 27 C LIG 1 3.878 -0.196 1.255 0.00 0.00 -0.023 A ATOM 28 C LIG 1 4.173 0.753 0.265 0.00 0.00 +0.051 A BRANCH 23 30 ATOM 29 C LIG 1 4.853 2.595 -1.772 0.00 0.00 +0.277 C ATOM 30 O LIG 1 5.551 1.357 -1.683 0.00 0.00 -0.495 OA ENDBRANCH 23 30 BRANCH 25 31 ATOM 31 O LIG 1 6.239 -2.853 0.503 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 7.316 -3.130 -0.385 0.00 0.00 +0.277 C ENDBRANCH 25 31 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 6 33 ATOM 33 C LIG 1 -3.049 2.530 -1.713 0.00 0.00 +0.158 C BRANCH 33 34 ATOM 34 N LIG 1 -3.649 3.517 -0.825 0.00 0.00 -0.325 N ATOM 35 C LIG 1 -3.334 4.855 -0.731 0.00 0.00 +0.177 A ATOM 36 N LIG 1 -4.114 5.450 0.159 0.00 0.00 -0.235 NA ATOM 37 C LIG 1 -4.952 4.479 0.637 0.00 0.00 +0.130 A ATOM 38 C LIG 1 -4.695 3.276 0.030 0.00 0.00 +0.107 A BRANCH 35 39 ATOM 39 C LIG 1 -2.270 5.507 -1.545 0.00 0.00 +0.406 C ATOM 40 F LIG 1 -2.556 5.419 -2.874 0.00 0.00 -0.201 F ATOM 41 F LIG 1 -1.071 4.880 -1.385 0.00 0.00 -0.201 F ENDBRANCH 35 39 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 9