REMARK Name = BDB028594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.790 0.401 1.161 0.00 0.00 +0.169 A ATOM 2 N LIG 1 2.734 1.236 1.048 0.00 0.00 -0.208 NA ATOM 3 C LIG 1 2.196 1.533 2.244 0.00 0.00 +0.162 A ATOM 4 C LIG 1 2.628 1.088 3.479 0.00 0.00 +0.057 A ATOM 5 C LIG 1 1.748 1.681 4.404 0.00 0.00 +0.146 A ATOM 6 N LIG 1 0.818 2.444 3.818 0.00 0.00 -0.177 NA ATOM 7 C LIG 1 3.727 0.241 3.486 0.00 0.00 +0.126 A ATOM 8 N LIG 1 1.102 2.321 2.494 0.00 0.00 -0.242 N ATOM 9 N LIG 1 4.300 -0.108 2.311 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 5.704 0.314 -0.427 0.00 0.00 +0.229 A ATOM 11 C LIG 1 4.408 -0.038 -0.078 0.00 0.00 +0.102 A ATOM 12 C LIG 1 3.739 -0.845 -1.000 0.00 0.00 +0.062 A ATOM 13 N LIG 1 4.332 -1.237 -2.159 0.00 0.00 -0.239 NA ATOM 14 C LIG 1 5.587 -0.834 -2.379 0.00 0.00 +0.225 A ATOM 15 N LIG 1 6.316 -0.067 -1.567 0.00 0.00 -0.201 NA BRANCH 12 16 ATOM 16 C LIG 1 2.313 -1.318 -0.774 0.00 0.00 +0.039 C ATOM 17 C LIG 1 2.005 -2.320 0.316 0.00 0.00 +0.010 C ATOM 18 C LIG 1 1.914 -2.734 -1.121 0.00 0.00 +0.010 C ENDBRANCH 12 16 BRANCH 10 20 ATOM 19 C LIG 1 7.747 1.379 0.054 0.00 0.00 +0.279 C ATOM 20 O LIG 1 6.394 1.151 0.435 0.00 0.00 -0.479 OA ENDBRANCH 10 20 ENDBRANCH 1 11 BRANCH 8 21 ATOM 21 C LIG 1 0.288 3.002 1.501 0.00 0.00 +0.181 C BRANCH 21 22 ATOM 22 C LIG 1 -0.677 2.052 0.833 0.00 0.00 -0.026 A ATOM 23 C LIG 1 -1.777 1.538 1.537 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -2.645 0.627 0.931 0.00 0.00 +0.012 A ATOM 25 C LIG 1 -2.437 0.222 -0.393 0.00 0.00 +0.017 A ATOM 26 C LIG 1 -1.336 0.726 -1.092 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -0.466 1.637 -0.488 0.00 0.00 +0.006 A BRANCH 25 28 ATOM 28 C LIG 1 -3.318 -0.750 -1.038 0.00 0.00 +0.142 A ATOM 29 N LIG 1 -4.673 -0.595 -1.259 0.00 0.00 -0.327 N ATOM 30 C LIG 1 -5.134 -1.745 -1.851 0.00 0.00 +0.120 A ATOM 31 C LIG 1 -4.029 -2.557 -2.026 0.00 0.00 +0.162 A ATOM 32 N LIG 1 -2.911 -1.907 -1.528 0.00 0.00 -0.224 NA BRANCH 31 33 ATOM 33 C LIG 1 -3.958 -3.925 -2.639 0.00 0.00 +0.436 C ATOM 34 F LIG 1 -5.124 -4.262 -3.258 0.00 0.00 -0.164 F ATOM 35 F LIG 1 -3.725 -4.891 -1.711 0.00 0.00 -0.164 F ATOM 36 F LIG 1 -2.982 -4.029 -3.579 0.00 0.00 -0.164 F ENDBRANCH 31 33 BRANCH 29 37 ATOM 37 C LIG 1 -5.487 0.584 -0.972 0.00 0.00 +0.083 C ATOM 38 C LIG 1 -6.160 1.133 -2.233 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -6.514 0.298 0.123 0.00 0.00 +0.030 C ENDBRANCH 29 37 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 8 21 TORSDOF 8