REMARK Name = BDB030448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.725 3.232 -0.352 0.00 0.00 +0.154 C ATOM 2 N LIG 1 -0.677 1.804 -0.051 0.00 0.00 -0.299 N ATOM 3 C LIG 1 0.403 1.349 0.706 0.00 0.00 +0.256 A ATOM 4 O LIG 1 1.240 2.084 1.223 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 0.529 -0.132 0.872 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -0.449 -0.917 0.396 0.00 0.00 +0.025 A ATOM 7 C LIG 1 -1.593 -0.360 -0.290 0.00 0.00 +0.077 A ATOM 8 C LIG 1 -1.703 0.971 -0.525 0.00 0.00 +0.118 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.679 -1.260 -0.781 0.00 0.00 +0.270 C ATOM 10 N LIG 1 -3.245 -2.022 0.216 0.00 0.00 -0.190 N ATOM 11 H LIG 1 -2.762 -2.174 1.092 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -3.005 -1.259 -1.964 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -4.021 -3.114 -0.242 0.00 0.00 -0.274 OA BRANCH 13 14 ATOM 14 C LIG 1 -5.413 -2.950 0.099 0.00 0.00 +0.087 C ATOM 15 C LIG 1 -6.011 -1.679 -0.517 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -5.595 -2.961 1.622 0.00 0.00 +0.043 C ATOM 17 C LIG 1 -6.123 -4.172 -0.498 0.00 0.00 +0.043 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 8 18 ATOM 18 N LIG 1 -2.781 1.513 -1.230 0.00 0.00 -0.298 N ATOM 19 H LIG 1 -3.078 0.881 -1.990 0.00 0.00 +0.154 HD BRANCH 18 20 ATOM 20 C LIG 1 -3.977 1.959 -0.589 0.00 0.00 +0.068 A ATOM 21 C LIG 1 -5.133 2.145 -1.366 0.00 0.00 +0.145 A ATOM 22 F LIG 1 -5.104 1.837 -2.672 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -6.323 2.619 -0.821 0.00 0.00 +0.054 A ATOM 24 C LIG 1 -6.364 2.939 0.532 0.00 0.00 +0.016 A ATOM 25 I LIG 1 -8.128 3.642 1.374 0.00 0.00 -0.044 I ATOM 26 C LIG 1 -5.225 2.796 1.325 0.00 0.00 +0.016 A ATOM 27 C LIG 1 -4.035 2.318 0.764 0.00 0.00 +0.027 A ENDBRANCH 18 20 ENDBRANCH 8 18 BRANCH 5 28 ATOM 28 C LIG 1 1.751 -0.651 1.581 0.00 0.00 +0.078 C BRANCH 28 29 ATOM 29 C LIG 1 3.020 -0.527 0.775 0.00 0.00 -0.003 A ATOM 30 C LIG 1 4.062 0.293 1.207 0.00 0.00 +0.168 A ATOM 31 F LIG 1 3.975 0.953 2.372 0.00 0.00 -0.202 F ATOM 32 C LIG 1 5.209 0.410 0.427 0.00 0.00 +0.175 A ATOM 33 N LIG 1 5.415 -0.295 -0.707 0.00 0.00 -0.236 NA ATOM 34 C LIG 1 4.395 -1.083 -1.116 0.00 0.00 +0.113 A ATOM 35 C LIG 1 3.199 -1.229 -0.423 0.00 0.00 +0.026 A BRANCH 32 36 ATOM 36 N LIG 1 6.310 1.172 0.909 0.00 0.00 -0.187 N ATOM 37 H LIG 1 6.053 1.723 1.729 0.00 0.00 +0.176 HD BRANCH 36 38 ATOM 38 S LIG 1 7.018 2.197 -0.206 0.00 0.00 +0.111 S ATOM 39 O LIG 1 7.988 2.983 0.521 0.00 0.00 -0.138 OA ATOM 40 O LIG 1 5.976 2.829 -0.981 0.00 0.00 -0.138 OA BRANCH 38 41 ATOM 41 N LIG 1 7.825 1.097 -1.192 0.00 0.00 -0.174 NA ATOM 42 H LIG 1 7.122 0.458 -1.578 0.00 0.00 +0.150 HD BRANCH 41 43 ATOM 43 C LIG 1 9.002 0.444 -0.613 0.00 0.00 +0.078 C ATOM 44 C LIG 1 9.629 -0.731 -1.310 0.00 0.00 +0.022 C ATOM 45 C LIG 1 8.931 -0.923 0.004 0.00 0.00 +0.022 C ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 11