REMARK Name = BDB054901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.582 1.136 -0.722 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -1.356 0.758 -1.286 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.479 1.713 -1.828 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -0.842 3.063 -1.793 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -2.062 3.446 -1.239 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -2.929 2.487 -0.707 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -4.591 0.246 0.478 0.00 0.00 +0.249 C ATOM 8 N LIG 1 -3.399 0.106 -0.208 0.00 0.00 -0.281 N ATOM 9 H LIG 1 -3.028 -0.832 -0.298 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -5.126 1.292 0.825 0.00 0.00 -0.270 OA BRANCH 7 18 ATOM 11 C LIG 1 -5.971 -0.466 3.323 0.00 0.00 +0.167 A ATOM 12 C LIG 1 -5.811 -1.206 2.121 0.00 0.00 +0.075 A ATOM 13 C LIG 1 -6.412 -2.420 2.409 0.00 0.00 +0.170 A ATOM 14 C LIG 1 -6.502 -3.491 1.522 0.00 0.00 +0.050 A ATOM 15 C LIG 1 -5.946 -3.300 0.254 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -5.327 -2.094 -0.087 0.00 0.00 +0.014 A ATOM 17 O LIG 1 -6.893 -2.398 3.679 0.00 0.00 -0.353 OA ATOM 18 C LIG 1 -5.240 -1.037 0.843 0.00 0.00 +0.051 A ATOM 19 N LIG 1 -6.618 -1.170 4.255 0.00 0.00 -0.062 NA BRANCH 11 20 ATOM 20 N LIG 1 -5.530 0.796 3.501 0.00 0.00 -0.340 N ATOM 21 H LIG 1 -5.397 1.371 2.662 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 -5.957 1.320 4.256 0.00 0.00 +0.144 HD ENDBRANCH 11 20 ENDBRANCH 7 18 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 C LIG 1 0.848 1.287 -2.394 0.00 0.00 +0.141 C BRANCH 23 24 ATOM 24 N LIG 1 1.790 1.027 -1.329 0.00 0.00 -0.295 N ATOM 25 H LIG 1 1.792 1.702 -0.579 0.00 0.00 +0.151 HD ATOM 26 C LIG 1 3.025 0.496 -1.643 0.00 0.00 +0.304 C ATOM 27 N LIG 1 3.810 0.395 -0.516 0.00 0.00 -0.269 N ATOM 28 H LIG 1 3.322 0.522 0.358 0.00 0.00 +0.156 HD ATOM 29 O LIG 1 3.322 0.162 -2.782 0.00 0.00 -0.252 OA BRANCH 27 30 ATOM 30 C LIG 1 5.151 -0.029 -0.436 0.00 0.00 +0.035 A ATOM 31 C LIG 1 5.702 -0.177 0.843 0.00 0.00 +0.024 A ATOM 32 C LIG 1 7.029 -0.587 1.006 0.00 0.00 +0.014 A ATOM 33 C LIG 1 7.836 -0.849 -0.109 0.00 0.00 +0.055 A ATOM 34 C LIG 1 7.280 -0.702 -1.387 0.00 0.00 +0.014 A ATOM 35 C LIG 1 5.952 -0.291 -1.548 0.00 0.00 +0.024 A BRANCH 33 36 ATOM 36 C LIG 1 9.261 -1.311 0.070 0.00 0.00 +0.417 C ATOM 37 F LIG 1 9.341 -2.637 0.369 0.00 0.00 -0.166 F ATOM 38 F LIG 1 10.035 -1.128 -1.036 0.00 0.00 -0.166 F ATOM 39 F LIG 1 9.902 -0.661 1.082 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 7