REMARK Name = BDB043558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.739 -1.639 0.223 0.00 0.00 +0.051 C ATOM 2 C LIG 1 -0.790 -1.528 0.224 0.00 0.00 +0.223 C ATOM 3 O LIG 1 -1.471 -2.439 -0.253 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 -1.394 -0.384 0.736 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -0.663 0.881 1.031 0.00 0.00 +0.114 C ATOM 6 C LIG 1 0.882 0.781 0.920 0.00 0.00 +0.045 C ATOM 7 C LIG 1 1.341 -0.644 1.228 0.00 0.00 +0.026 C ATOM 8 C LIG 1 1.094 -3.066 0.701 0.00 0.00 +0.021 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -1.152 2.056 0.181 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.191 1.988 -1.222 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.619 3.083 -1.978 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.002 4.260 -1.339 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.523 5.608 -2.272 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.961 4.351 0.050 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.536 3.256 0.807 0.00 0.00 +0.007 A ENDBRANCH 5 9 BRANCH 6 16 ATOM 16 C LIG 1 1.611 1.802 1.786 0.00 0.00 -0.041 A ATOM 17 C LIG 1 2.329 2.842 1.170 0.00 0.00 +0.024 A ATOM 18 C LIG 1 2.996 3.795 1.940 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 3.872 5.055 1.162 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 2.958 3.733 3.330 0.00 0.00 +0.020 A ATOM 21 C LIG 1 2.248 2.708 3.954 0.00 0.00 +0.002 A ATOM 22 C LIG 1 1.580 1.748 3.188 0.00 0.00 +0.004 A ENDBRANCH 6 16 BRANCH 1 23 ATOM 23 C LIG 1 1.191 -1.445 -1.247 0.00 0.00 +0.078 C BRANCH 23 26 ATOM 24 C LIG 1 4.995 -0.770 -1.880 0.00 0.00 +0.026 A ATOM 25 S LIG 1 3.484 0.056 -1.827 0.00 0.00 -0.076 S ATOM 26 C LIG 1 2.679 -1.413 -1.448 0.00 0.00 +0.080 A ATOM 27 N LIG 1 3.455 -2.471 -1.384 0.00 0.00 -0.252 NA ATOM 28 C LIG 1 4.759 -2.119 -1.662 0.00 0.00 +0.123 A BRANCH 24 30 ATOM 29 C LIG 1 6.442 0.077 -3.729 0.00 0.00 +0.028 C ATOM 30 C LIG 1 6.302 -0.053 -2.199 0.00 0.00 +0.094 C ATOM 31 C LIG 1 6.397 1.349 -1.569 0.00 0.00 +0.028 C BRANCH 30 32 ATOM 32 C LIG 1 7.483 -0.876 -1.648 0.00 0.00 +0.315 C ATOM 33 O LIG 1 8.416 -1.286 -2.325 0.00 0.00 -0.250 OA BRANCH 32 34 ATOM 34 O LIG 1 7.425 -1.126 -0.314 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 6.630 -0.776 0.132 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 30 32 ENDBRANCH 24 30 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 4 36 ATOM 36 C LIG 1 -2.877 -0.474 0.966 0.00 0.00 +0.101 C BRANCH 36 37 ATOM 37 C LIG 1 -3.285 0.289 2.214 0.00 0.00 +0.011 C ATOM 38 C LIG 1 -2.711 -0.077 3.569 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -4.147 -0.372 3.269 0.00 0.00 +0.006 C ENDBRANCH 36 37 BRANCH 36 40 ATOM 40 C LIG 1 -3.654 -0.065 -0.284 0.00 0.00 +0.189 C BRANCH 40 41 ATOM 41 S LIG 1 -5.328 -0.673 -0.419 0.00 0.00 -0.024 S ATOM 42 O LIG 1 -5.931 -0.672 0.901 0.00 0.00 -0.174 OA ATOM 43 O LIG 1 -5.941 0.137 -1.461 0.00 0.00 -0.174 OA BRANCH 41 44 ATOM 44 C LIG 1 -5.313 -2.401 -1.042 0.00 0.00 +0.080 C ATOM 45 C LIG 1 -4.441 -2.521 -2.295 0.00 0.00 +0.035 C ATOM 46 C LIG 1 -6.765 -2.765 -1.417 0.00 0.00 +0.035 C ATOM 47 C LIG 1 -4.844 -3.385 0.034 0.00 0.00 +0.035 C ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 4 36 TORSDOF 12