REMARK Name = BDB059136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.106 -0.042 1.196 0.00 0.00 +0.252 C ATOM 2 C LIG 1 -0.253 -1.538 1.496 0.00 0.00 +0.195 C ATOM 3 C LIG 1 0.299 -2.167 0.229 0.00 0.00 +0.178 C ATOM 4 C LIG 1 1.432 -1.207 -0.133 0.00 0.00 +0.173 C ATOM 5 O LIG 1 0.926 0.105 0.191 0.00 0.00 -0.346 OA ENDROOT BRANCH 1 11 ATOM 6 C LIG 1 -5.826 2.265 0.748 0.00 0.00 +0.066 C ATOM 7 C LIG 1 -4.643 1.638 1.415 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -3.437 1.345 0.763 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -2.920 1.486 -0.554 0.00 0.00 +0.031 A ATOM 10 C LIG 1 -1.631 0.994 -0.554 0.00 0.00 +0.091 A ATOM 11 N LIG 1 -1.344 0.559 0.716 0.00 0.00 -0.303 N ATOM 12 C LIG 1 -2.434 0.766 1.528 0.00 0.00 +0.146 A ATOM 13 N LIG 1 -2.500 0.443 2.832 0.00 0.00 -0.218 NA ATOM 14 C LIG 1 -3.694 0.768 3.358 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -4.749 1.333 2.738 0.00 0.00 -0.240 NA ENDBRANCH 1 11 BRANCH 2 16 ATOM 16 O LIG 1 0.579 -1.949 2.600 0.00 0.00 -0.385 OA ATOM 17 H LIG 1 0.179 -1.567 3.406 0.00 0.00 +0.210 HD ENDBRANCH 2 16 BRANCH 3 18 ATOM 18 O LIG 1 0.752 -3.499 0.446 0.00 0.00 -0.386 OA ATOM 19 H LIG 1 1.034 -3.527 1.386 0.00 0.00 +0.210 HD ENDBRANCH 3 18 BRANCH 4 20 ATOM 20 C LIG 1 1.845 -1.299 -1.631 0.00 0.00 +0.113 C BRANCH 20 21 ATOM 21 C LIG 1 2.868 -0.267 -2.098 0.00 0.00 -0.025 A ATOM 22 C LIG 1 3.783 0.355 -1.233 0.00 0.00 +0.046 A ATOM 23 C LIG 1 4.704 1.276 -1.729 0.00 0.00 +0.159 A ATOM 24 F LIG 1 5.563 1.861 -0.882 0.00 0.00 -0.202 F ATOM 25 C LIG 1 4.739 1.585 -3.082 0.00 0.00 +0.158 A ATOM 26 F LIG 1 5.630 2.470 -3.550 0.00 0.00 -0.202 F ATOM 27 C LIG 1 3.856 0.974 -3.961 0.00 0.00 +0.041 A ATOM 28 C LIG 1 2.929 0.050 -3.471 0.00 0.00 +0.008 A ENDBRANCH 20 21 BRANCH 20 29 ATOM 29 N LIG 1 2.330 -2.637 -2.001 0.00 0.00 -0.321 NA ATOM 30 H LIG 1 3.245 -2.788 -1.578 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 1.727 -3.346 -1.571 0.00 0.00 +0.119 HD ENDBRANCH 20 29 ENDBRANCH 4 20 TORSDOF 6