REMARK Name = BDB055805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.109 1.339 1.308 0.00 0.00 +0.165 A ATOM 2 C LIG 1 1.008 0.431 2.366 0.00 0.00 +0.086 A ATOM 3 CL LIG 1 2.160 0.408 3.652 0.00 0.00 -0.080 Cl ATOM 4 C LIG 1 -0.050 -0.480 2.414 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -1.013 -0.502 1.401 0.00 0.00 +0.051 A ATOM 6 C LIG 1 -0.948 0.447 0.379 0.00 0.00 +0.048 A ATOM 7 C LIG 1 0.108 1.362 0.332 0.00 0.00 +0.086 A ATOM 8 CL LIG 1 0.142 2.505 -0.961 0.00 0.00 -0.080 Cl ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 -2.095 -1.425 1.541 0.00 0.00 -0.216 N ATOM 10 H LIG 1 -2.076 -2.076 2.329 0.00 0.00 +0.174 HD BRANCH 9 11 ATOM 11 S LIG 1 -2.799 -2.179 0.198 0.00 0.00 +0.074 S ATOM 12 O LIG 1 -1.811 -2.199 -0.857 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 -3.401 -3.384 0.724 0.00 0.00 -0.150 OA BRANCH 11 14 ATOM 14 C LIG 1 -4.135 -1.115 -0.277 0.00 0.00 +0.127 A ATOM 15 C LIG 1 -4.772 -1.296 -1.510 0.00 0.00 +0.069 A ATOM 16 CL LIG 1 -4.376 -2.559 -2.617 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 -5.813 -0.439 -1.884 0.00 0.00 +0.042 A ATOM 18 C LIG 1 -6.219 0.583 -1.028 0.00 0.00 +0.042 A ATOM 19 CL LIG 1 -7.499 1.632 -1.495 0.00 0.00 -0.083 Cl ATOM 20 C LIG 1 -5.601 0.757 0.207 0.00 0.00 +0.022 A ATOM 21 C LIG 1 -4.561 -0.094 0.588 0.00 0.00 +0.032 A ENDBRANCH 11 14 ENDBRANCH 9 11 ENDBRANCH 5 9 BRANCH 1 22 ATOM 22 O LIG 1 2.128 2.261 1.262 0.00 0.00 -0.452 OA BRANCH 22 25 ATOM 23 C LIG 1 4.850 0.469 -0.519 0.00 0.00 +0.039 A ATOM 24 C LIG 1 3.553 0.757 -0.080 0.00 0.00 +0.060 A ATOM 25 C LIG 1 3.344 1.849 0.765 0.00 0.00 +0.147 A ATOM 26 C LIG 1 4.444 2.622 1.119 0.00 0.00 +0.157 A ATOM 27 N LIG 1 5.710 2.371 0.713 0.00 0.00 -0.259 NA ATOM 28 C LIG 1 5.884 1.298 -0.096 0.00 0.00 +0.122 A BRANCH 23 30 ATOM 29 C LIG 1 4.052 -1.552 -1.906 0.00 0.00 +0.091 C ATOM 30 C LIG 1 5.171 -0.671 -1.416 0.00 0.00 +0.162 C ATOM 31 O LIG 1 6.338 -0.879 -1.740 0.00 0.00 -0.292 OA ENDBRANCH 23 30 ENDBRANCH 22 25 ENDBRANCH 1 22 TORSDOF 6