REMARK Name = BDB030069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.140 -0.292 0.279 0.00 0.00 +0.262 C ATOM 2 N LIG 1 -0.279 -1.346 0.517 0.00 0.00 -0.228 N ATOM 3 H LIG 1 -0.434 -2.007 1.283 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 -0.834 0.658 -0.438 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.758 0.550 1.009 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -3.467 0.556 0.460 0.00 0.00 +0.026 A ATOM 7 C LIG 1 -2.485 -0.348 0.909 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -2.803 -1.257 1.918 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -1.879 -2.120 2.368 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -4.081 -1.269 2.474 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -4.475 -2.385 3.728 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -5.052 -0.375 2.024 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 -7.309 4.155 -1.269 0.00 0.00 +0.150 C ATOM 14 N LIG 1 -6.922 3.025 -0.462 0.00 0.00 -0.339 N ATOM 15 C LIG 1 -5.673 2.482 -0.362 0.00 0.00 +0.115 A ATOM 16 C LIG 1 -5.803 1.447 0.543 0.00 0.00 +0.089 A ATOM 17 N LIG 1 -7.107 1.358 0.979 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 -7.756 2.309 0.347 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 1.172 -1.157 0.104 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 1.326 -0.242 -0.369 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 2.288 -1.325 1.382 0.00 0.00 +0.053 S ATOM 22 O LIG 1 2.379 -0.059 2.077 0.00 0.00 -0.156 OA ATOM 23 O LIG 1 1.905 -2.526 2.103 0.00 0.00 -0.156 OA BRANCH 21 24 ATOM 24 C LIG 1 3.805 -1.662 0.529 0.00 0.00 +0.282 C BRANCH 24 25 ATOM 25 C LIG 1 4.172 -0.555 -0.414 0.00 0.00 +0.238 C ATOM 26 N LIG 1 5.476 -0.557 -0.874 0.00 0.00 -0.300 N ATOM 27 C LIG 1 5.932 0.421 -1.849 0.00 0.00 +0.108 C ATOM 28 C LIG 1 7.219 -0.174 -2.404 0.00 0.00 +0.020 C ATOM 29 C LIG 1 7.772 -0.952 -1.217 0.00 0.00 +0.020 C ATOM 30 C LIG 1 6.517 -1.535 -0.583 0.00 0.00 +0.108 C ATOM 31 O LIG 1 3.360 0.277 -0.813 0.00 0.00 -0.274 OA ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6