REMARK Name = BDB042959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.412 -1.903 -0.393 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 0.559 -0.729 -0.671 0.00 0.00 +0.094 C ATOM 3 C LIG 1 0.072 -0.807 0.802 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -1.259 -1.532 0.989 0.00 0.00 +0.116 C ATOM 5 N LIG 1 -2.256 -0.445 0.985 0.00 0.00 -0.310 N ATOM 6 C LIG 1 -1.582 0.849 1.201 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -0.128 0.513 1.526 0.00 0.00 +0.030 C ATOM 8 C LIG 1 1.367 -1.611 1.055 0.00 0.00 +0.094 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -3.314 -0.706 1.876 0.00 0.00 +0.187 A ATOM 10 C LIG 1 -4.496 -1.322 1.438 0.00 0.00 +0.280 A ATOM 11 N LIG 1 -5.475 -1.648 2.314 0.00 0.00 -0.106 NA ATOM 12 N LIG 1 -5.319 -1.315 3.613 0.00 0.00 -0.134 NA ATOM 13 C LIG 1 -4.177 -0.702 3.985 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -3.147 -0.394 3.181 0.00 0.00 -0.214 NA BRANCH 10 15 ATOM 15 O LIG 1 -4.743 -1.718 0.142 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.484 -0.833 -0.879 0.00 0.00 +0.143 A ATOM 17 C LIG 1 -4.937 0.494 -0.941 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.578 1.313 -2.018 0.00 0.00 +0.055 A ATOM 19 C LIG 1 -3.819 0.783 -3.053 0.00 0.00 +0.124 A ATOM 20 F LIG 1 -3.481 1.560 -4.089 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -3.411 -0.546 -3.035 0.00 0.00 +0.042 A ATOM 22 C LIG 1 -3.749 -1.357 -1.951 0.00 0.00 +0.050 A BRANCH 17 23 ATOM 23 C LIG 1 -5.747 1.113 0.120 0.00 0.00 +0.250 C ATOM 24 N LIG 1 -7.109 0.798 0.219 0.00 0.00 -0.295 N ATOM 25 O LIG 1 -5.165 1.906 0.857 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 -7.844 1.421 1.340 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -8.968 0.554 1.906 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.369 2.806 0.952 0.00 0.00 +0.028 C ENDBRANCH 24 26 BRANCH 24 29 ATOM 29 C LIG 1 -7.869 0.193 -0.886 0.00 0.00 +0.105 C ATOM 30 C LIG 1 -8.098 -1.304 -0.738 0.00 0.00 +0.024 C ENDBRANCH 24 29 ENDBRANCH 17 23 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 5 9 BRANCH 1 31 ATOM 31 C LIG 1 2.786 -1.862 -0.940 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 2.775 -2.556 -2.349 0.00 0.00 -0.000 C ATOM 33 C LIG 1 4.178 -2.769 -2.923 0.00 0.00 +0.009 C ATOM 34 C LIG 1 1.908 -1.859 -3.405 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.524 -0.491 -0.910 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 5.000 -0.612 -0.493 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 5.717 0.742 -0.611 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 7.122 0.774 -0.183 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 7.955 -0.201 -0.882 0.00 0.00 +0.105 C BRANCH 38 40 ATOM 40 C LIG 1 7.269 0.709 1.282 0.00 0.00 +0.112 C BRANCH 40 41 ATOM 41 C LIG 1 8.709 0.872 1.823 0.00 0.00 +0.175 C BRANCH 41 42 ATOM 42 O LIG 1 9.448 1.961 1.268 0.00 0.00 -0.379 OA BRANCH 42 44 ATOM 43 C LIG 1 9.186 3.681 2.978 0.00 0.00 +0.034 C ATOM 44 C LIG 1 8.935 3.261 1.541 0.00 0.00 +0.156 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 1 31 TORSDOF 16