REMARK Name = BDB059579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.849 -0.093 -0.338 0.00 0.00 +0.115 A ATOM 2 C LIG 1 -2.209 1.229 -0.029 0.00 0.00 +0.143 A ATOM 3 F LIG 1 -3.116 1.881 -0.774 0.00 0.00 -0.204 F ATOM 4 C LIG 1 -1.652 1.938 1.058 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.713 1.271 1.859 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.329 -0.033 1.565 0.00 0.00 +0.091 A ATOM 7 C LIG 1 -0.899 -0.717 0.483 0.00 0.00 +0.154 A ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 -2.520 -2.709 -3.017 0.00 0.00 +0.128 C ATOM 9 N LIG 1 -2.033 -2.009 -1.858 0.00 0.00 -0.314 N ATOM 10 H LIG 1 -1.248 -2.393 -1.338 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 -2.498 -0.759 -1.511 0.00 0.00 +0.250 C ATOM 12 O LIG 1 -3.400 -0.214 -2.137 0.00 0.00 -0.270 OA ENDBRANCH 1 11 BRANCH 4 13 ATOM 13 C LIG 1 -2.067 3.360 1.362 0.00 0.00 +0.022 C ATOM 14 C LIG 1 -1.025 4.427 1.610 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -1.818 4.446 0.340 0.00 0.00 +0.009 C ENDBRANCH 4 13 BRANCH 6 16 ATOM 16 N LIG 1 0.689 -0.687 2.336 0.00 0.00 -0.213 N ATOM 17 H LIG 1 0.545 -0.701 3.349 0.00 0.00 +0.174 HD BRANCH 16 18 ATOM 18 S LIG 1 2.300 -0.223 2.020 0.00 0.00 +0.076 S ATOM 19 O LIG 1 3.098 -0.828 3.062 0.00 0.00 -0.150 OA ATOM 20 O LIG 1 2.346 1.203 1.770 0.00 0.00 -0.150 OA BRANCH 18 21 ATOM 21 C LIG 1 2.658 -1.052 0.505 0.00 0.00 +0.151 A ATOM 22 C LIG 1 2.609 -0.378 -0.717 0.00 0.00 +0.143 A ATOM 23 C LIG 1 2.859 -1.075 -1.898 0.00 0.00 +0.048 A ATOM 24 C LIG 1 3.179 -2.433 -1.859 0.00 0.00 +0.019 A ATOM 25 C LIG 1 3.253 -3.092 -0.634 0.00 0.00 +0.020 A ATOM 26 BR LIG 1 3.692 -4.929 -0.582 0.00 0.00 -0.050 Br ATOM 27 C LIG 1 2.999 -2.410 0.554 0.00 0.00 +0.047 A BRANCH 22 28 ATOM 28 O LIG 1 2.313 0.947 -0.867 0.00 0.00 -0.505 OA ATOM 29 H LIG 1 2.355 1.417 -0.006 0.00 0.00 +0.292 HD ENDBRANCH 22 28 ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 7 30 ATOM 30 O LIG 1 -0.511 -2.021 0.279 0.00 0.00 -0.504 OA ATOM 31 H LIG 1 0.017 -2.275 1.062 0.00 0.00 +0.292 HD ENDBRANCH 7 30 TORSDOF 7