REMARK Name = BDB036471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.729 -0.747 -1.538 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.291 0.385 -0.884 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.731 0.844 0.317 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.625 0.153 0.802 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.049 -0.940 0.186 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.038 -1.277 1.035 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.113 -0.448 2.080 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.938 0.440 1.939 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.609 -1.416 -1.014 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.916 -2.286 -3.365 0.00 0.00 +0.277 C ATOM 11 O LIG 1 3.370 -1.113 -2.701 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.385 1.033 -1.510 0.00 0.00 -0.295 N ATOM 13 H LIG 1 4.837 0.405 -2.173 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.996 2.223 -1.361 0.00 0.00 +0.145 A ATOM 15 N LIG 1 6.212 2.458 -1.862 0.00 0.00 -0.159 NA ATOM 16 N LIG 1 6.473 3.731 -1.534 0.00 0.00 -0.283 N ATOM 17 H LIG 1 7.370 4.122 -1.804 0.00 0.00 +0.188 HD ATOM 18 C LIG 1 5.450 4.343 -0.877 0.00 0.00 +0.107 A ATOM 19 C LIG 1 4.467 3.389 -0.760 0.00 0.00 +0.064 A ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 20 ATOM 20 N LIG 1 -0.934 -2.300 0.779 0.00 0.00 -0.196 N ATOM 21 H LIG 1 -0.948 -2.783 -0.113 0.00 0.00 +0.175 HD BRANCH 20 22 ATOM 22 S LIG 1 -2.226 -2.703 1.760 0.00 0.00 +0.081 S ATOM 23 O LIG 1 -1.662 -3.027 3.055 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 -2.973 -3.700 1.019 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 C LIG 1 -3.241 -1.251 1.849 0.00 0.00 +0.191 A ATOM 26 C LIG 1 -3.491 -0.485 0.695 0.00 0.00 +0.151 A ATOM 27 C LIG 1 -4.351 0.620 0.778 0.00 0.00 +0.048 A ATOM 28 C LIG 1 -4.921 0.990 1.996 0.00 0.00 +0.007 A ATOM 29 C LIG 1 -4.655 0.245 3.139 0.00 0.00 +0.048 A ATOM 30 C LIG 1 -3.813 -0.869 3.070 0.00 0.00 +0.150 A BRANCH 30 31 ATOM 31 O LIG 1 -3.676 -1.623 4.203 0.00 0.00 -0.493 OA ATOM 32 C LIG 1 -2.782 -0.999 5.128 0.00 0.00 +0.277 C ENDBRANCH 30 31 BRANCH 26 33 ATOM 33 O LIG 1 -2.962 -0.884 -0.505 0.00 0.00 -0.484 OA BRANCH 33 34 ATOM 34 C LIG 1 -2.485 0.159 -1.374 0.00 0.00 +0.301 C BRANCH 34 35 ATOM 35 C LIG 1 -3.290 0.227 -2.664 0.00 0.00 +0.378 C ATOM 36 F LIG 1 -3.268 -0.972 -3.298 0.00 0.00 -0.206 F ATOM 37 F LIG 1 -4.587 0.526 -2.412 0.00 0.00 -0.206 F ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 26 33 ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 6 20 TORSDOF 10