REMARK Name = BDB042709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.038 0.730 0.160 0.00 0.00 +0.071 A ATOM 2 C LIG 1 0.066 2.170 0.050 0.00 0.00 -0.016 A ATOM 3 C LIG 1 -1.048 3.179 0.041 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -0.550 4.542 0.541 0.00 0.00 +0.013 C ATOM 5 C LIG 1 0.714 4.989 -0.200 0.00 0.00 +0.080 C ATOM 6 C LIG 1 1.834 3.957 -0.114 0.00 0.00 +0.170 C ATOM 7 O LIG 1 3.009 4.310 -0.195 0.00 0.00 -0.291 OA ATOM 8 C LIG 1 1.383 2.578 -0.006 0.00 0.00 +0.060 A ATOM 9 S LIG 1 2.469 1.290 0.112 0.00 0.00 -0.070 S ATOM 10 C LIG 1 1.218 0.119 0.235 0.00 0.00 +0.083 A ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 -2.230 0.287 -0.693 0.00 0.00 -0.190 N ATOM 12 H LIG 1 -2.187 1.170 -1.181 0.00 0.00 +0.183 HD ATOM 13 C LIG 1 -1.267 -0.068 0.231 0.00 0.00 +0.269 C ATOM 14 O LIG 1 -1.389 -1.000 1.022 0.00 0.00 -0.268 OA BRANCH 11 15 ATOM 15 O LIG 1 -3.533 -0.187 -0.406 0.00 0.00 -0.278 OA BRANCH 15 16 ATOM 16 C LIG 1 -3.778 -1.362 -1.190 0.00 0.00 +0.205 C BRANCH 16 17 ATOM 17 C LIG 1 -5.034 -2.061 -0.658 0.00 0.00 +0.108 C BRANCH 17 18 ATOM 18 N LIG 1 -4.875 -2.531 0.723 0.00 0.00 -0.328 NA ATOM 19 H LIG 1 -4.075 -3.165 0.773 0.00 0.00 +0.118 HD ATOM 20 H LIG 1 -4.584 -1.731 1.293 0.00 0.00 +0.118 HD ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 10 21 ATOM 21 N LIG 1 1.414 -1.216 0.440 0.00 0.00 -0.306 N ATOM 22 H LIG 1 0.648 -1.730 0.890 0.00 0.00 +0.153 HD BRANCH 21 23 ATOM 23 C LIG 1 2.561 -2.026 0.297 0.00 0.00 +0.067 A ATOM 24 C LIG 1 2.667 -3.182 1.093 0.00 0.00 +0.145 A ATOM 25 F LIG 1 1.665 -3.493 1.932 0.00 0.00 -0.204 F ATOM 26 C LIG 1 3.774 -4.026 1.043 0.00 0.00 +0.054 A ATOM 27 C LIG 1 4.816 -3.719 0.176 0.00 0.00 +0.016 A ATOM 28 I LIG 1 6.480 -4.956 0.077 0.00 0.00 -0.044 I ATOM 29 C LIG 1 4.743 -2.586 -0.633 0.00 0.00 +0.016 A ATOM 30 C LIG 1 3.621 -1.747 -0.571 0.00 0.00 +0.027 A ENDBRANCH 21 23 ENDBRANCH 10 21 TORSDOF 7