REMARK Name = BDB008728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.958 -1.097 0.373 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.703 -0.970 -0.214 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.226 -1.542 0.634 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.535 -2.073 1.658 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.040 -2.777 2.685 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.289 -2.925 2.611 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.114 -2.435 1.657 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.609 -1.705 0.645 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.857 -1.797 1.494 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.645 -0.487 -0.113 0.00 0.00 -0.041 A ATOM 11 C LIG 1 4.445 -1.034 0.359 0.00 0.00 +0.035 A ATOM 12 C LIG 1 3.231 -0.563 -0.137 0.00 0.00 +0.107 A ATOM 13 N LIG 1 3.154 0.423 -1.060 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 4.319 0.944 -1.502 0.00 0.00 +0.112 A ATOM 15 C LIG 1 5.568 0.528 -1.069 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 16 C LIG 1 7.226 -2.441 0.080 0.00 0.00 +0.012 C ATOM 17 C LIG 1 6.995 -0.960 0.392 0.00 0.00 +0.013 C ATOM 18 C LIG 1 7.162 -0.686 1.888 0.00 0.00 +0.012 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -1.962 -3.709 3.707 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -3.158 -3.926 3.821 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -1.101 -4.197 4.630 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -1.675 -4.671 5.265 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.447 -1.160 -0.321 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.120 -0.252 -0.626 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.893 -1.163 -0.057 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.595 -1.043 -1.411 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.269 -0.031 0.909 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -5.760 0.348 1.145 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -5.273 1.793 1.389 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -4.053 1.458 0.506 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 0.424 -0.497 -1.568 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 -0.170 0.894 -1.629 0.00 0.00 -0.025 A ATOM 33 C LIG 1 0.211 1.924 -0.760 0.00 0.00 +0.047 A ATOM 34 C LIG 1 -0.374 3.185 -0.866 0.00 0.00 +0.165 A ATOM 35 F LIG 1 0.007 4.141 -0.005 0.00 0.00 -0.202 F ATOM 36 C LIG 1 -1.341 3.468 -1.833 0.00 0.00 +0.165 A ATOM 37 C LIG 1 -1.703 2.457 -2.723 0.00 0.00 +0.049 A ATOM 38 C LIG 1 -1.116 1.188 -2.625 0.00 0.00 +0.009 A BRANCH 36 39 ATOM 39 O LIG 1 -1.836 4.741 -1.809 0.00 0.00 -0.403 OA BRANCH 39 40 ATOM 40 C LIG 1 -2.914 5.048 -2.672 0.00 0.00 +0.575 C ATOM 41 F LIG 1 -2.540 4.947 -3.966 0.00 0.00 -0.133 F ATOM 42 F LIG 1 -3.966 4.231 -2.445 0.00 0.00 -0.133 F ATOM 43 F LIG 1 -3.310 6.319 -2.445 0.00 0.00 -0.133 F ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 11