REMARK Name = BDB028669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.899 -1.082 -0.054 0.00 0.00 +0.135 A ATOM 2 C LIG 1 -0.029 0.012 0.106 0.00 0.00 +0.106 A ATOM 3 C LIG 1 -0.341 1.222 -0.482 0.00 0.00 +0.173 A ATOM 4 O LIG 1 0.637 2.124 -0.204 0.00 0.00 -0.353 OA ATOM 5 N LIG 1 1.614 1.522 0.572 0.00 0.00 -0.060 NA ATOM 6 C LIG 1 -1.481 1.460 -1.243 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -2.354 0.373 -1.414 0.00 0.00 -0.019 A ATOM 8 C LIG 1 1.199 0.268 0.769 0.00 0.00 +0.192 A ATOM 9 C LIG 1 -2.054 -0.877 -0.830 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -1.549 -3.270 0.611 0.00 0.00 +0.277 C ATOM 11 O LIG 1 -0.544 -2.261 0.543 0.00 0.00 -0.494 OA ENDBRANCH 1 11 BRANCH 8 12 ATOM 12 N LIG 1 1.901 -0.687 1.489 0.00 0.00 -0.196 N ATOM 13 H LIG 1 1.533 -1.636 1.539 0.00 0.00 +0.175 HD BRANCH 12 14 ATOM 14 S LIG 1 3.216 -0.367 2.458 0.00 0.00 +0.076 S ATOM 15 O LIG 1 3.689 -1.659 2.914 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 2.852 0.659 3.408 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 C LIG 1 4.431 0.220 1.326 0.00 0.00 +0.146 A ATOM 18 C LIG 1 5.017 1.471 1.490 0.00 0.00 +0.151 A ATOM 19 F LIG 1 4.705 2.269 2.517 0.00 0.00 -0.203 F ATOM 20 C LIG 1 5.969 1.927 0.579 0.00 0.00 +0.063 A ATOM 21 C LIG 1 6.337 1.121 -0.496 0.00 0.00 +0.079 A ATOM 22 CL LIG 1 7.510 1.689 -1.619 0.00 0.00 -0.080 Cl ATOM 23 C LIG 1 5.757 -0.139 -0.650 0.00 0.00 +0.144 A ATOM 24 F LIG 1 6.103 -0.931 -1.675 0.00 0.00 -0.204 F ATOM 25 C LIG 1 4.808 -0.600 0.256 0.00 0.00 +0.071 A ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 8 12 BRANCH 7 26 ATOM 26 C LIG 1 -3.618 0.540 -2.231 0.00 0.00 +0.178 C BRANCH 26 27 ATOM 27 N LIG 1 -4.811 0.424 -1.402 0.00 0.00 -0.267 N ATOM 28 N LIG 1 -5.459 -0.758 -1.311 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 -6.487 -0.491 -0.500 0.00 0.00 +0.134 A ATOM 30 C LIG 1 -6.503 0.851 -0.077 0.00 0.00 +0.041 A ATOM 31 C LIG 1 -5.407 1.421 -0.681 0.00 0.00 +0.108 A ENDBRANCH 26 27 ENDBRANCH 7 26 TORSDOF 6