REMARK Name = BDB053133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.691 0.877 -2.956 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.953 0.282 -2.195 0.00 0.00 +0.250 C ATOM 3 N LIG 1 0.551 0.647 -0.923 0.00 0.00 -0.257 N ATOM 4 C LIG 1 -0.360 -0.324 -0.325 0.00 0.00 +0.193 C ATOM 5 C LIG 1 -0.496 -1.360 -1.421 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -1.228 -2.538 -1.459 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -1.155 -3.324 -2.614 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.358 -2.933 -3.706 0.00 0.00 +0.001 A ATOM 9 C LIG 1 0.382 -1.751 -3.661 0.00 0.00 +0.013 A ATOM 10 C LIG 1 0.295 -0.992 -2.509 0.00 0.00 +0.045 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 0.214 -0.960 0.954 0.00 0.00 +0.007 A ATOM 12 C LIG 1 1.480 -1.583 0.946 0.00 0.00 +0.010 A ATOM 13 C LIG 1 2.014 -2.155 2.104 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.286 -2.123 3.289 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 1.944 -2.818 4.718 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 0.029 -1.527 3.324 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.503 -0.952 2.166 0.00 0.00 +0.010 A ENDBRANCH 4 11 BRANCH 3 18 ATOM 18 C LIG 1 0.969 1.873 -0.267 0.00 0.00 +0.146 C BRANCH 18 19 ATOM 19 C LIG 1 2.216 1.720 0.570 0.00 0.00 -0.030 A ATOM 20 C LIG 1 2.148 1.784 1.969 0.00 0.00 +0.005 A ATOM 21 C LIG 1 3.299 1.623 2.743 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.529 1.404 2.128 0.00 0.00 +0.000 A ATOM 23 C LIG 1 4.612 1.347 0.738 0.00 0.00 +0.000 A ATOM 24 C LIG 1 3.462 1.505 -0.037 0.00 0.00 +0.005 A ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 4 25 ATOM 25 O LIG 1 -1.607 0.313 -0.018 0.00 0.00 -0.340 OA BRANCH 25 26 ATOM 26 C LIG 1 -2.328 0.923 -1.083 0.00 0.00 +0.147 C ATOM 27 C LIG 1 -2.878 2.276 -0.601 0.00 0.00 +0.071 C ATOM 28 C LIG 1 -4.280 1.982 -0.063 0.00 0.00 +0.140 C ATOM 29 C LIG 1 -4.649 0.719 -0.760 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -3.581 0.140 -1.321 0.00 0.00 +0.003 C BRANCH 28 31 ATOM 31 O LIG 1 -4.258 1.747 1.333 0.00 0.00 -0.388 OA ATOM 32 H LIG 1 -3.665 0.989 1.480 0.00 0.00 +0.210 HD ENDBRANCH 28 31 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 6