REMARK Name = BDB033604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.350 1.940 0.856 0.00 0.00 +0.192 A ATOM 2 C LIG 1 1.666 1.521 0.541 0.00 0.00 +0.106 A ATOM 3 C LIG 1 2.062 0.800 1.651 0.00 0.00 +0.173 A ATOM 4 C LIG 1 3.314 0.207 1.799 0.00 0.00 +0.055 A ATOM 5 C LIG 1 4.229 0.380 0.742 0.00 0.00 -0.019 A ATOM 6 C LIG 1 3.849 1.088 -0.413 0.00 0.00 +0.052 A ATOM 7 O LIG 1 1.041 0.764 2.548 0.00 0.00 -0.353 OA ATOM 8 C LIG 1 2.563 1.637 -0.531 0.00 0.00 +0.138 A ATOM 9 N LIG 1 -0.039 1.470 2.044 0.00 0.00 -0.060 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -0.436 2.719 0.019 0.00 0.00 -0.196 N ATOM 11 H LIG 1 -0.093 2.959 -0.909 0.00 0.00 +0.175 HD BRANCH 10 12 ATOM 12 S LIG 1 -2.081 2.945 0.221 0.00 0.00 +0.082 S ATOM 13 O LIG 1 -2.265 3.621 1.487 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -2.546 3.565 -1.007 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 -3.762 -1.238 0.326 0.00 0.00 +0.048 A ATOM 16 N LIG 1 -4.162 -0.340 1.253 0.00 0.00 -0.216 NA ATOM 17 C LIG 1 -3.648 0.919 1.209 0.00 0.00 +0.246 A ATOM 18 C LIG 1 -2.749 1.322 0.242 0.00 0.00 +0.211 A ATOM 19 C LIG 1 -2.394 0.399 -0.744 0.00 0.00 +0.154 A ATOM 20 C LIG 1 -2.883 -0.904 -0.693 0.00 0.00 +0.071 A BRANCH 15 22 ATOM 21 C LIG 1 -5.610 -2.754 -0.414 0.00 0.00 +0.010 C ATOM 22 C LIG 1 -4.344 -2.623 0.419 0.00 0.00 +0.052 C ENDBRANCH 15 22 BRANCH 17 23 ATOM 23 O LIG 1 -4.123 1.825 2.124 0.00 0.00 -0.478 OA ATOM 24 C LIG 1 -4.843 1.242 3.203 0.00 0.00 +0.279 C ENDBRANCH 17 23 BRANCH 19 25 ATOM 25 O LIG 1 -1.510 0.725 -1.742 0.00 0.00 -0.493 OA ATOM 26 C LIG 1 -2.191 0.882 -2.992 0.00 0.00 +0.277 C ENDBRANCH 19 25 ENDBRANCH 12 18 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 5 27 ATOM 27 C LIG 1 5.609 -0.232 0.844 0.00 0.00 +0.178 C BRANCH 27 28 ATOM 28 N LIG 1 5.630 -1.582 0.300 0.00 0.00 -0.267 N ATOM 29 N LIG 1 5.288 -2.630 1.078 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 5.436 -3.684 0.272 0.00 0.00 +0.134 A ATOM 31 C LIG 1 5.879 -3.319 -1.012 0.00 0.00 +0.041 A ATOM 32 C LIG 1 6.002 -1.951 -0.964 0.00 0.00 +0.108 A ENDBRANCH 27 28 ENDBRANCH 5 27 BRANCH 8 33 ATOM 33 O LIG 1 2.201 2.313 -1.671 0.00 0.00 -0.461 OA BRANCH 33 34 ATOM 34 C LIG 1 1.915 1.385 -2.717 0.00 0.00 +0.444 C ATOM 35 F LIG 1 1.163 2.056 -3.629 0.00 0.00 -0.204 F ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 10