REMARK Name = BDB025935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.416 -0.860 0.483 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.706 0.179 -0.167 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.690 0.234 -0.103 0.00 0.00 +0.032 A ATOM 4 C LIG 1 1.411 -0.735 0.617 0.00 0.00 -0.004 A ATOM 5 C LIG 1 0.694 -1.763 1.242 0.00 0.00 +0.129 A ATOM 6 F LIG 1 1.347 -2.726 1.911 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.696 -1.832 1.183 0.00 0.00 +0.063 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.921 -3.947 0.895 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.484 -2.792 0.054 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.526 -2.095 0.849 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.736 -1.882 0.050 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.056 -0.813 1.442 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.776 -0.578 2.775 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.524 -0.754 1.674 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.824 -0.878 0.382 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.352 -1.907 -0.539 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.926 -0.709 0.704 0.00 0.00 +0.060 C ATOM 18 C LIG 1 3.576 -1.075 -0.630 0.00 0.00 +0.114 C ATOM 19 N LIG 1 5.014 -1.072 -0.462 0.00 0.00 -0.317 N ATOM 20 H LIG 1 5.538 -1.227 -1.316 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 5.600 -0.146 0.351 0.00 0.00 +0.178 C ATOM 22 N LIG 1 4.975 0.674 1.127 0.00 0.00 -0.255 NA ATOM 23 C LIG 1 3.505 0.645 1.140 0.00 0.00 +0.154 C BRANCH 21 24 ATOM 24 N LIG 1 6.975 -0.159 0.240 0.00 0.00 -0.299 N ATOM 25 C LIG 1 7.697 -1.440 0.415 0.00 0.00 +0.136 C ATOM 26 C LIG 1 9.145 -1.305 -0.074 0.00 0.00 +0.179 C ATOM 27 O LIG 1 9.837 -0.240 0.594 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 9.155 1.003 0.371 0.00 0.00 +0.179 C ATOM 29 C LIG 1 7.712 0.953 0.886 0.00 0.00 +0.136 C ENDBRANCH 21 24 ENDBRANCH 4 17 BRANCH 2 30 ATOM 30 N LIG 1 -1.504 1.125 -0.845 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.497 0.922 -0.735 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -1.099 2.211 -1.576 0.00 0.00 +0.250 C ATOM 33 O LIG 1 0.049 2.540 -1.841 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -2.240 2.999 -2.130 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -3.239 3.689 -1.314 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -4.210 4.398 -1.925 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -4.274 4.479 -3.405 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -5.164 5.103 -3.968 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -3.280 3.816 -4.081 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -3.309 3.890 -5.093 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -2.281 3.101 -3.469 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -3.136 3.628 0.179 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -3.474 2.397 0.643 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.890 3.909 0.632 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.977 4.505 0.792 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 6