REMARK Name = BDB029907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.854 -1.731 -1.131 0.00 0.00 -0.269 OA ATOM 2 C LIG 1 1.814 -1.155 -0.045 0.00 0.00 +0.262 C ATOM 3 N LIG 1 0.689 -1.206 0.758 0.00 0.00 -0.228 N ATOM 4 H LIG 1 0.539 -0.513 1.498 0.00 0.00 +0.171 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.982 -0.370 0.439 0.00 0.00 +0.077 A ATOM 6 C LIG 1 2.969 0.329 1.645 0.00 0.00 +0.154 A ATOM 7 F LIG 1 1.876 0.318 2.425 0.00 0.00 -0.203 F ATOM 8 C LIG 1 4.091 1.052 2.052 0.00 0.00 +0.079 A ATOM 9 CL LIG 1 4.074 1.914 3.545 0.00 0.00 -0.080 Cl ATOM 10 C LIG 1 5.245 1.089 1.263 0.00 0.00 +0.050 A ATOM 11 C LIG 1 5.274 0.392 0.050 0.00 0.00 +0.069 A ATOM 12 C LIG 1 4.140 -0.336 -0.358 0.00 0.00 +0.044 A BRANCH 11 13 ATOM 13 N LIG 1 6.428 0.405 -0.777 0.00 0.00 -0.220 N ATOM 14 N LIG 1 6.473 -0.274 -1.947 0.00 0.00 -0.154 NA ATOM 15 C LIG 1 7.701 -0.000 -2.389 0.00 0.00 +0.245 A ATOM 16 N LIG 1 8.446 0.804 -1.583 0.00 0.00 -0.222 NA ATOM 17 C LIG 1 7.629 1.044 -0.583 0.00 0.00 +0.225 A ENDBRANCH 11 13 ENDBRANCH 2 5 BRANCH 3 18 ATOM 18 N LIG 1 -0.595 -1.691 0.067 0.00 0.00 -0.112 NA ATOM 19 H LIG 1 -0.364 -2.059 -0.871 0.00 0.00 +0.171 HD BRANCH 18 20 ATOM 20 S LIG 1 -1.778 -0.458 -0.095 0.00 0.00 +0.045 S ATOM 21 O LIG 1 -1.611 0.413 1.049 0.00 0.00 -0.157 OA ATOM 22 O LIG 1 -1.667 0.022 -1.453 0.00 0.00 -0.157 OA BRANCH 20 23 ATOM 23 C LIG 1 -3.261 -1.439 0.086 0.00 0.00 +0.190 C BRANCH 23 24 ATOM 24 C LIG 1 -4.594 -0.686 0.008 0.00 0.00 +0.016 C ATOM 25 C LIG 1 -4.805 0.332 1.136 0.00 0.00 +0.033 C ATOM 26 C LIG 1 -6.179 0.985 1.008 0.00 0.00 +0.160 C ATOM 27 O LIG 1 -6.330 1.596 -0.273 0.00 0.00 -0.380 OA ATOM 28 C LIG 1 -6.228 0.659 -1.344 0.00 0.00 +0.160 C ATOM 29 C LIG 1 -4.857 -0.012 -1.345 0.00 0.00 +0.033 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 18 20 ENDBRANCH 3 18 TORSDOF 6