REMARK Name = BDB053655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.967 0.534 2.117 0.00 0.00 +0.016 A ATOM 2 C LIG 1 0.929 1.218 0.900 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.188 1.117 0.062 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -1.284 0.336 0.433 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -1.242 -0.346 1.655 0.00 0.00 +0.024 A ATOM 6 C LIG 1 -0.127 -0.247 2.493 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.439 0.177 -0.353 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -3.193 -0.393 0.036 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -2.741 0.780 -1.558 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -2.054 1.606 -2.155 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.052 0.281 -2.190 0.00 0.00 +0.181 C BRANCH 11 12 ATOM 12 N LIG 1 -4.971 -0.357 -1.209 0.00 0.00 -0.283 NA ATOM 13 C LIG 1 -5.625 0.653 -0.323 0.00 0.00 +0.088 C ATOM 14 C LIG 1 -6.900 1.066 -1.048 0.00 0.00 +0.098 C ATOM 15 C LIG 1 -7.366 -0.225 -1.671 0.00 0.00 +0.263 C ATOM 16 F LIG 1 -8.061 0.003 -2.803 0.00 0.00 -0.204 F ATOM 17 F LIG 1 -8.184 -0.881 -0.813 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -6.094 -1.031 -1.923 0.00 0.00 +0.160 C BRANCH 13 19 ATOM 19 C LIG 1 -5.916 0.035 1.065 0.00 0.00 +0.174 C BRANCH 19 20 ATOM 20 O LIG 1 -4.688 -0.300 1.710 0.00 0.00 -0.393 OA ATOM 21 H LIG 1 -4.920 -0.631 2.595 0.00 0.00 +0.209 HD ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 S LIG 1 2.384 0.663 3.185 0.00 0.00 -0.048 S BRANCH 22 29 ATOM 23 C LIG 1 4.907 -1.044 0.762 0.00 0.00 +0.153 A ATOM 24 C LIG 1 4.922 -2.380 1.296 0.00 0.00 +0.105 A ATOM 25 N LIG 1 4.142 -2.648 2.380 0.00 0.00 -0.234 N ATOM 26 C LIG 1 4.295 -3.961 2.736 0.00 0.00 +0.113 A ATOM 27 C LIG 1 5.192 -4.542 1.866 0.00 0.00 +0.022 A ATOM 28 N LIG 1 3.353 -1.761 2.993 0.00 0.00 -0.139 NA ATOM 29 C LIG 1 3.392 -0.584 2.455 0.00 0.00 +0.214 A ATOM 30 C LIG 1 5.588 -3.539 0.946 0.00 0.00 +0.033 A ATOM 31 N LIG 1 4.141 -0.193 1.375 0.00 0.00 -0.203 NA BRANCH 23 32 ATOM 32 N LIG 1 5.677 -0.736 -0.336 0.00 0.00 -0.281 N ATOM 33 H LIG 1 6.206 -1.484 -0.758 0.00 0.00 +0.155 HD BRANCH 32 39 ATOM 34 C LIG 1 5.286 4.021 -1.777 0.00 0.00 +0.065 C ATOM 35 C LIG 1 5.568 2.583 -1.587 0.00 0.00 +0.035 A ATOM 36 N LIG 1 6.365 1.866 -2.430 0.00 0.00 -0.280 N ATOM 37 H LIG 1 6.841 2.188 -3.265 0.00 0.00 +0.189 HD ATOM 38 N LIG 1 6.506 0.581 -2.074 0.00 0.00 -0.158 NA ATOM 39 C LIG 1 5.765 0.451 -0.967 0.00 0.00 +0.146 A ATOM 40 C LIG 1 5.165 1.685 -0.622 0.00 0.00 +0.068 A ENDBRANCH 32 39 ENDBRANCH 23 32 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 9