REMARK Name = BDB004539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.059 -1.594 -0.762 0.00 0.00 +0.122 A ATOM 2 C LIG 1 -0.755 -1.190 -1.024 0.00 0.00 +0.059 A ATOM 3 C LIG 1 0.325 -1.536 -0.173 0.00 0.00 +0.044 A ATOM 4 C LIG 1 0.091 -2.292 0.988 0.00 0.00 +0.088 A ATOM 5 N LIG 1 1.113 -2.605 1.816 0.00 0.00 -0.235 NA ATOM 6 C LIG 1 2.336 -2.168 1.495 0.00 0.00 +0.223 A ATOM 7 N LIG 1 2.659 -1.462 0.414 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 -1.236 -2.694 1.242 0.00 0.00 +0.066 A ATOM 9 C LIG 1 1.658 -1.146 -0.420 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -2.295 -2.350 0.373 0.00 0.00 +0.060 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -1.631 -3.505 2.437 0.00 0.00 +0.244 C ATOM 12 O LIG 1 -2.799 -3.824 2.638 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -0.661 -3.890 3.313 0.00 0.00 -0.325 N ATOM 14 H LIG 1 -0.922 -4.412 4.138 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 0.305 -3.605 3.181 0.00 0.00 +0.145 HD ENDBRANCH 8 11 BRANCH 9 16 ATOM 16 N LIG 1 1.951 -0.403 -1.584 0.00 0.00 -0.324 N ATOM 17 H LIG 1 1.662 -0.950 -2.391 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 3.323 0.072 -1.733 0.00 0.00 +0.138 C BRANCH 18 19 ATOM 19 C LIG 1 3.555 1.342 -0.946 0.00 0.00 -0.030 A ATOM 20 C LIG 1 2.818 2.501 -1.227 0.00 0.00 +0.006 A ATOM 21 C LIG 1 3.036 3.677 -0.506 0.00 0.00 +0.013 A ATOM 22 C LIG 1 3.994 3.717 0.518 0.00 0.00 +0.055 A ATOM 23 C LIG 1 4.737 2.560 0.795 0.00 0.00 +0.013 A ATOM 24 C LIG 1 4.517 1.384 0.073 0.00 0.00 +0.006 A BRANCH 22 25 ATOM 25 C LIG 1 4.245 4.991 1.285 0.00 0.00 +0.417 C ATOM 26 F LIG 1 5.212 5.759 0.710 0.00 0.00 -0.166 F ATOM 27 F LIG 1 4.655 4.773 2.566 0.00 0.00 -0.166 F ATOM 28 F LIG 1 3.143 5.788 1.380 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 9 16 BRANCH 1 29 ATOM 29 O LIG 1 -2.981 -1.181 -1.677 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 -4.351 -1.544 -1.500 0.00 0.00 +0.230 C BRANCH 30 31 ATOM 31 C LIG 1 -5.084 -0.577 -0.569 0.00 0.00 +0.056 C BRANCH 31 32 ATOM 32 C LIG 1 -5.045 0.858 -1.097 0.00 0.00 +0.081 C BRANCH 32 33 ATOM 33 N LIG 1 -5.785 1.762 -0.220 0.00 0.00 -0.330 NA ATOM 34 H LIG 1 -5.368 1.752 0.711 0.00 0.00 +0.118 HD ATOM 35 H LIG 1 -6.741 1.427 -0.103 0.00 0.00 +0.118 HD ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 10