REMARK Name = BDB008781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.058 -0.679 -1.880 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.383 -0.468 -0.578 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.380 -1.256 0.266 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -1.185 -1.980 -0.592 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -2.049 -2.927 -0.204 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.040 -3.114 1.120 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.301 -2.443 2.035 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -0.461 -1.471 1.642 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -0.990 -1.620 -1.889 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 0.601 0.149 -5.493 0.00 0.00 -0.044 A ATOM 11 C LIG 1 0.166 -0.535 -4.354 0.00 0.00 +0.035 A ATOM 12 C LIG 1 0.415 0.005 -3.094 0.00 0.00 +0.106 A ATOM 13 N LIG 1 1.054 1.185 -2.920 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 1.463 1.834 -4.033 0.00 0.00 +0.112 A ATOM 15 C LIG 1 1.265 1.363 -5.321 0.00 0.00 +0.023 A BRANCH 10 16 ATOM 16 C LIG 1 0.355 -0.413 -6.870 0.00 0.00 +0.035 C BRANCH 16 18 ATOM 17 C LIG 1 2.703 -1.293 -7.331 0.00 0.00 +0.004 C ATOM 18 C LIG 1 1.224 -1.630 -7.204 0.00 0.00 +0.001 C ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -2.961 -4.191 1.634 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -3.713 -4.890 0.974 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -2.902 -4.358 2.977 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -3.539 -5.081 3.148 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 0.286 -0.753 2.560 0.00 0.00 -0.324 N ATOM 24 H LIG 1 0.435 0.198 2.243 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 0.020 -0.784 4.007 0.00 0.00 +0.072 C ATOM 26 C LIG 1 0.176 -2.171 4.620 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -1.273 -0.041 4.388 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -2.659 -0.739 4.480 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -2.494 -0.794 6.007 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -1.441 0.319 5.891 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 1.565 0.291 -0.181 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 1.262 1.648 0.420 0.00 0.00 -0.025 A ATOM 33 C LIG 1 2.138 2.168 1.387 0.00 0.00 +0.044 A ATOM 34 C LIG 1 1.901 3.417 1.960 0.00 0.00 +0.135 A ATOM 35 F LIG 1 2.755 3.867 2.889 0.00 0.00 -0.205 F ATOM 36 C LIG 1 0.806 4.188 1.590 0.00 0.00 +0.090 A ATOM 37 C LIG 1 -0.059 3.689 0.607 0.00 0.00 +0.015 A ATOM 38 C LIG 1 0.172 2.437 0.025 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 0.597 5.525 2.233 0.00 0.00 +0.420 C ATOM 40 F LIG 1 1.581 6.416 1.933 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.568 6.124 1.852 0.00 0.00 -0.166 F ATOM 42 F LIG 1 0.542 5.458 3.592 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 11