REMARK Name = BDB030031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.042 -0.504 0.472 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -1.327 -1.167 1.212 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -3.493 -0.459 0.167 0.00 0.00 +0.262 C ATOM 4 N LIG 1 -2.266 -0.076 -0.345 0.00 0.00 -0.228 N ATOM 5 H LIG 1 -2.163 0.812 -0.844 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 -3.584 -1.314 1.047 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 -7.147 0.402 -0.315 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -5.958 -0.180 0.151 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -4.710 0.204 -0.371 0.00 0.00 +0.075 A ATOM 10 C LIG 1 -4.659 1.180 -1.365 0.00 0.00 +0.154 A ATOM 11 F LIG 1 -3.478 1.568 -1.874 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -5.833 1.764 -1.837 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -5.772 2.968 -3.068 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -7.069 1.379 -1.318 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 -10.843 -1.645 2.296 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -10.074 -0.875 1.353 0.00 0.00 -0.339 N ATOM 17 C LIG 1 -8.712 -0.859 1.235 0.00 0.00 +0.115 A ATOM 18 C LIG 1 -8.451 0.023 0.207 0.00 0.00 +0.089 A ATOM 19 N LIG 1 -9.630 0.534 -0.290 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 -10.585 -0.025 0.418 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 -0.210 0.803 1.186 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.593 0.815 2.580 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.423 1.961 0.343 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 1.496 0.269 1.072 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 1.939 -0.297 -0.290 0.00 0.00 +0.014 C ATOM 26 C LIG 1 3.369 -0.875 -0.174 0.00 0.00 +0.036 C ATOM 27 C LIG 1 4.466 -0.029 -0.846 0.00 0.00 +0.119 C ATOM 28 C LIG 1 4.186 1.464 -0.677 0.00 0.00 +0.031 C ATOM 29 C LIG 1 2.841 1.875 -1.276 0.00 0.00 +0.003 C ATOM 30 C LIG 1 1.871 0.707 -1.446 0.00 0.00 +0.005 C BRANCH 27 31 ATOM 31 O LIG 1 5.704 -0.394 -0.232 0.00 0.00 -0.372 OA BRANCH 31 32 ATOM 32 C LIG 1 6.850 -0.086 -1.025 0.00 0.00 +0.195 C BRANCH 32 33 ATOM 33 C LIG 1 8.101 -0.554 -0.323 0.00 0.00 -0.022 A ATOM 34 C LIG 1 9.150 -1.129 -1.054 0.00 0.00 +0.006 A ATOM 35 C LIG 1 10.326 -1.530 -0.416 0.00 0.00 +0.000 A ATOM 36 C LIG 1 10.470 -1.351 0.959 0.00 0.00 +0.000 A ATOM 37 C LIG 1 9.440 -0.770 1.696 0.00 0.00 +0.000 A ATOM 38 C LIG 1 8.265 -0.370 1.058 0.00 0.00 +0.006 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9