REMARK Name = BDB061603 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.280 1.406 1.438 0.00 0.00 +0.035 A ATOM 2 C LIG 1 2.161 1.197 0.060 0.00 0.00 +0.025 A ATOM 3 C LIG 1 0.901 1.050 -0.531 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -0.244 1.125 0.261 0.00 0.00 +0.106 A ATOM 5 C LIG 1 -0.145 1.369 1.632 0.00 0.00 +0.030 A ATOM 6 C LIG 1 1.116 1.515 2.213 0.00 0.00 +0.025 A ENDROOT BRANCH 1 9 ATOM 7 O LIG 1 5.697 1.903 2.352 0.00 0.00 -0.252 OA ATOM 8 C LIG 1 4.801 1.338 1.730 0.00 0.00 +0.308 C ATOM 9 N LIG 1 3.506 1.584 2.104 0.00 0.00 -0.269 N ATOM 10 H LIG 1 3.473 2.065 2.996 0.00 0.00 +0.156 HD ATOM 11 N LIG 1 4.977 0.410 0.740 0.00 0.00 -0.269 N ATOM 12 H LIG 1 4.197 -0.218 0.614 0.00 0.00 +0.156 HD BRANCH 11 13 ATOM 13 C LIG 1 6.179 0.054 0.099 0.00 0.00 +0.035 A ATOM 14 C LIG 1 6.161 -1.080 -0.721 0.00 0.00 +0.024 A ATOM 15 C LIG 1 7.314 -1.487 -1.401 0.00 0.00 +0.014 A ATOM 16 C LIG 1 8.509 -0.766 -1.273 0.00 0.00 +0.055 A ATOM 17 C LIG 1 8.517 0.380 -0.466 0.00 0.00 +0.014 A ATOM 18 C LIG 1 7.362 0.785 0.214 0.00 0.00 +0.024 A BRANCH 16 19 ATOM 19 C LIG 1 9.748 -1.191 -2.022 0.00 0.00 +0.417 C ATOM 20 F LIG 1 9.802 -0.658 -3.274 0.00 0.00 -0.166 F ATOM 21 F LIG 1 10.904 -0.821 -1.406 0.00 0.00 -0.166 F ATOM 22 F LIG 1 9.832 -2.541 -2.188 0.00 0.00 -0.166 F ENDBRANCH 16 19 ENDBRANCH 11 13 ENDBRANCH 1 9 BRANCH 4 23 ATOM 23 S LIG 1 -1.853 0.954 -0.468 0.00 0.00 +0.061 S ATOM 24 O LIG 1 -1.696 0.652 -1.875 0.00 0.00 -0.153 OA ATOM 25 O LIG 1 -2.651 2.077 -0.026 0.00 0.00 -0.153 OA BRANCH 23 26 ATOM 26 N LIG 1 -2.444 -0.457 0.289 0.00 0.00 -0.172 NA ATOM 27 C LIG 1 -3.927 -0.672 0.110 0.00 0.00 +0.094 C ATOM 28 C LIG 1 -4.068 -2.195 -0.003 0.00 0.00 +0.023 C ATOM 29 C LIG 1 -2.798 -2.593 -0.727 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -1.747 -1.729 -0.051 0.00 0.00 +0.110 C BRANCH 27 31 ATOM 31 C LIG 1 -4.701 -0.071 1.307 0.00 0.00 +0.105 C BRANCH 31 32 ATOM 32 N LIG 1 -6.099 0.345 1.155 0.00 0.00 -0.296 NA ATOM 33 C LIG 1 -7.036 -0.620 0.574 0.00 0.00 +0.112 C ATOM 34 C LIG 1 -7.213 -0.524 -0.952 0.00 0.00 +0.175 C ATOM 35 O LIG 1 -7.494 0.814 -1.373 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 -6.449 1.703 -0.958 0.00 0.00 +0.175 C ATOM 37 C LIG 1 -6.279 1.683 0.567 0.00 0.00 +0.112 C ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 23 26 ENDBRANCH 4 23 TORSDOF 7