REMARK Name = BDB039814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.189 -0.322 1.822 0.00 0.00 +0.298 C ATOM 2 N LIG 1 1.630 0.923 1.371 0.00 0.00 -0.179 N ATOM 3 H LIG 1 1.027 1.479 0.771 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 1.896 -1.098 2.448 0.00 0.00 -0.265 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 -4.352 -0.182 -0.423 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -3.107 0.463 -0.282 0.00 0.00 +0.070 A ATOM 7 C LIG 1 -2.100 -0.171 0.450 0.00 0.00 +0.138 A ATOM 8 C LIG 1 -2.235 -1.413 1.048 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -0.993 -1.679 1.679 0.00 0.00 +0.063 A ATOM 10 C LIG 1 -0.176 -0.592 1.433 0.00 0.00 +0.192 A ATOM 11 C LIG 1 -3.455 -2.081 0.908 0.00 0.00 +0.013 A ATOM 12 O LIG 1 -0.855 0.332 0.677 0.00 0.00 -0.450 OA ATOM 13 C LIG 1 -4.483 -1.456 0.173 0.00 0.00 +0.024 A BRANCH 5 15 ATOM 14 C LIG 1 -5.295 1.790 -1.579 0.00 0.00 +0.129 C ATOM 15 N LIG 1 -5.399 0.393 -1.160 0.00 0.00 -0.336 N ATOM 16 C LIG 1 -6.761 -0.103 -0.959 0.00 0.00 +0.129 C ENDBRANCH 5 15 ENDBRANCH 1 10 BRANCH 2 17 ATOM 17 S LIG 1 3.146 1.532 1.604 0.00 0.00 +0.078 S ATOM 18 O LIG 1 3.232 2.739 0.808 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 3.414 1.568 3.024 0.00 0.00 -0.150 OA BRANCH 17 20 ATOM 20 C LIG 1 4.208 0.329 0.845 0.00 0.00 +0.150 A ATOM 21 C LIG 1 4.190 0.137 -0.543 0.00 0.00 +0.158 A ATOM 22 C LIG 1 5.028 -0.829 -1.111 0.00 0.00 +0.063 A ATOM 23 C LIG 1 5.903 -1.555 -0.301 0.00 0.00 +0.021 A ATOM 24 BR LIG 1 7.038 -2.852 -1.078 0.00 0.00 -0.050 Br ATOM 25 C LIG 1 5.942 -1.342 1.076 0.00 0.00 +0.017 A ATOM 26 C LIG 1 5.091 -0.399 1.652 0.00 0.00 +0.033 A BRANCH 21 27 ATOM 27 O LIG 1 3.287 0.821 -1.310 0.00 0.00 -0.404 OA BRANCH 27 28 ATOM 28 C LIG 1 3.896 1.599 -2.341 0.00 0.00 +0.575 C ATOM 29 F LIG 1 5.008 2.226 -1.906 0.00 0.00 -0.133 F ATOM 30 F LIG 1 3.010 2.526 -2.762 0.00 0.00 -0.133 F ATOM 31 F LIG 1 4.210 0.812 -3.393 0.00 0.00 -0.133 F ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 17 20 ENDBRANCH 2 17 TORSDOF 6