REMARK Name = BDB059619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.235 -1.065 0.079 0.00 0.00 +0.062 A ATOM 2 C LIG 1 -3.350 -0.609 0.803 0.00 0.00 +0.038 A ATOM 3 C LIG 1 -3.340 0.656 1.391 0.00 0.00 +0.109 A ATOM 4 C LIG 1 -2.228 1.486 1.256 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -1.111 1.066 0.520 0.00 0.00 +0.050 A ATOM 6 C LIG 1 -1.121 -0.216 -0.062 0.00 0.00 +0.039 A ENDROOT BRANCH 3 7 ATOM 7 S LIG 1 -3.055 2.764 2.253 0.00 0.00 +0.312 S ATOM 8 F LIG 1 -2.576 1.445 -2.568 0.00 0.00 -0.093 F ATOM 9 F LIG 1 -2.576 1.445 -2.568 0.00 0.00 -0.093 F ATOM 10 F LIG 1 -0.851 -1.169 3.238 0.00 0.00 -0.093 F ATOM 11 F LIG 1 -2.576 1.445 -2.568 0.00 0.00 -0.093 F ATOM 12 F LIG 1 -2.576 1.445 -2.568 0.00 0.00 -0.093 F ENDBRANCH 3 7 BRANCH 1 14 ATOM 13 O LIG 1 -1.455 -2.640 -1.519 0.00 0.00 -0.245 OA ATOM 14 C LIG 1 -2.229 -2.407 -0.553 0.00 0.00 +0.337 C BRANCH 14 15 ATOM 15 O LIG 1 -3.051 -3.437 -0.096 0.00 0.00 -0.477 OA ATOM 16 H LIG 1 -3.620 -3.352 0.736 0.00 0.00 +0.295 HD ENDBRANCH 14 15 ENDBRANCH 1 14 BRANCH 5 17 ATOM 17 N LIG 1 0.017 1.951 0.394 0.00 0.00 -0.216 N ATOM 18 H LIG 1 0.026 2.841 0.942 0.00 0.00 +0.174 HD BRANCH 17 19 ATOM 19 S LIG 1 1.331 1.700 -0.714 0.00 0.00 +0.076 S ATOM 20 O LIG 1 2.129 2.970 -0.805 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 0.765 1.377 -2.069 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 2.391 0.395 -0.161 0.00 0.00 +0.152 A ATOM 23 C LIG 1 3.445 -0.097 -0.968 0.00 0.00 +0.162 A ATOM 24 C LIG 1 4.237 -1.160 -0.503 0.00 0.00 +0.085 A ATOM 25 CL LIG 1 5.543 -1.798 -1.490 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 4.000 -1.718 0.756 0.00 0.00 +0.039 A ATOM 27 C LIG 1 2.977 -1.220 1.562 0.00 0.00 +0.021 A ATOM 28 BR LIG 1 2.664 -1.980 3.286 0.00 0.00 -0.050 Br ATOM 29 C LIG 1 2.179 -0.167 1.109 0.00 0.00 +0.048 A BRANCH 23 30 ATOM 30 O LIG 1 3.734 0.447 -2.223 0.00 0.00 -0.503 OA ATOM 31 H LIG 1 3.252 1.246 -2.610 0.00 0.00 +0.292 HD ENDBRANCH 23 30 ENDBRANCH 19 22 ENDBRANCH 17 19 ENDBRANCH 5 17 TORSDOF 7