REMARK Name = BDB040514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.211 -0.485 -1.110 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -2.077 -1.434 -0.563 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -3.388 -1.089 -0.202 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 -4.356 -2.381 0.427 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 -3.874 0.228 -0.361 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.988 1.169 -0.928 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 -3.444 2.810 -1.241 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 -1.679 0.818 -1.287 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -5.288 0.636 0.047 0.00 0.00 +0.108 C ATOM 10 C LIG 1 -5.632 0.280 1.492 0.00 0.00 +0.227 C ATOM 11 O LIG 1 -4.816 0.337 2.411 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 -6.945 -0.037 1.748 0.00 0.00 -0.256 N ATOM 13 H LIG 1 -7.164 -0.257 2.710 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 -8.022 0.108 0.911 0.00 0.00 +0.219 C ATOM 15 O LIG 1 -9.168 -0.046 1.322 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 -7.725 0.552 -0.500 0.00 0.00 +0.097 C ATOM 17 C LIG 1 -6.338 0.109 -0.938 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 0.207 -0.843 -1.458 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 2.471 -0.521 -0.572 0.00 0.00 +0.225 C ATOM 20 N LIG 1 1.103 -0.457 -0.391 0.00 0.00 -0.310 N ATOM 21 H LIG 1 0.726 -0.432 0.547 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 2.946 -0.825 -1.665 0.00 0.00 -0.275 OA BRANCH 19 23 ATOM 23 C LIG 1 3.330 -0.202 0.677 0.00 0.00 +0.085 C ATOM 24 C LIG 1 3.089 -1.332 1.703 0.00 0.00 +0.027 C ATOM 25 C LIG 1 2.890 1.139 1.298 0.00 0.00 +0.027 C BRANCH 23 30 ATOM 26 C LIG 1 8.922 0.446 -0.472 0.00 0.00 +0.067 C ATOM 27 C LIG 1 7.462 0.275 -0.196 0.00 0.00 +0.056 A ATOM 28 N LIG 1 6.582 0.877 -1.027 0.00 0.00 -0.257 NA ATOM 29 C LIG 1 5.270 0.679 -0.743 0.00 0.00 +0.135 A ATOM 30 C LIG 1 4.819 -0.084 0.336 0.00 0.00 +0.074 A ATOM 31 N LIG 1 5.718 -0.660 1.180 0.00 0.00 -0.256 NA ATOM 32 C LIG 1 7.027 -0.478 0.886 0.00 0.00 +0.134 A ENDBRANCH 23 30 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5