REMARK Name = BDB042726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -7.399 2.352 -1.031 0.00 0.00 -0.266 OA ATOM 2 C LIG 1 -6.261 1.963 -0.799 0.00 0.00 +0.273 A ATOM 3 C LIG 1 -5.227 1.973 -1.841 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -3.959 1.490 -1.529 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -2.931 1.486 -2.474 0.00 0.00 +0.040 A ATOM 6 N LIG 1 -1.628 1.083 -2.153 0.00 0.00 -0.339 N ATOM 7 H LIG 1 -1.106 0.828 -2.992 0.00 0.00 +0.146 HD ATOM 8 C LIG 1 -1.530 0.053 -1.090 0.00 0.00 +0.087 C ATOM 9 C LIG 1 -2.294 0.522 0.185 0.00 0.00 +0.093 C ATOM 10 C LIG 1 -3.194 2.045 -3.731 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -4.469 2.518 -4.042 0.00 0.00 +0.126 A ATOM 12 F LIG 1 -4.699 3.026 -5.259 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.711 1.013 -0.162 0.00 0.00 +0.080 A ATOM 14 N LIG 1 -4.626 1.051 0.765 0.00 0.00 -0.175 NA ATOM 15 C LIG 1 -5.496 2.481 -3.111 0.00 0.00 +0.052 A ATOM 16 N LIG 1 -5.867 1.505 0.435 0.00 0.00 -0.242 N ATOM 17 H LIG 1 -6.562 1.499 1.175 0.00 0.00 +0.192 HD ENDROOT BRANCH 9 18 ATOM 18 C LIG 1 -2.358 -0.529 1.286 0.00 0.00 -0.001 A ATOM 19 C LIG 1 -2.969 -1.774 1.068 0.00 0.00 +0.130 A ATOM 20 F LIG 1 -3.481 -2.063 -0.137 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -3.051 -2.731 2.072 0.00 0.00 +0.077 A ATOM 22 C LIG 1 -2.521 -2.439 3.320 0.00 0.00 +0.126 A ATOM 23 F LIG 1 -2.592 -3.353 4.296 0.00 0.00 -0.205 F ATOM 24 C LIG 1 -1.919 -1.212 3.576 0.00 0.00 +0.039 A ATOM 25 C LIG 1 -1.841 -0.254 2.563 0.00 0.00 +0.010 A ENDBRANCH 9 18 BRANCH 8 26 ATOM 26 C LIG 1 -0.004 -0.247 -0.926 0.00 0.00 +0.013 C ATOM 27 C LIG 1 0.777 0.842 -0.174 0.00 0.00 +0.021 C ATOM 28 C LIG 1 2.273 0.514 -0.130 0.00 0.00 +0.085 C ATOM 29 N LIG 1 2.504 -0.798 0.489 0.00 0.00 -0.299 NA ATOM 30 C LIG 1 1.821 -1.865 -0.259 0.00 0.00 +0.085 C ATOM 31 C LIG 1 0.309 -1.616 -0.309 0.00 0.00 +0.021 C BRANCH 29 32 ATOM 32 C LIG 1 3.922 -1.128 0.741 0.00 0.00 +0.057 C ATOM 33 C LIG 1 4.429 -0.363 1.989 0.00 0.00 +0.024 C ATOM 34 C LIG 1 5.950 -0.429 2.081 0.00 0.00 +0.077 C ATOM 35 C LIG 1 6.600 0.255 0.885 0.00 0.00 +0.249 C ATOM 36 F LIG 1 7.787 -0.357 0.634 0.00 0.00 -0.206 F ATOM 37 F LIG 1 6.898 1.542 1.203 0.00 0.00 -0.206 F ATOM 38 C LIG 1 5.753 0.255 -0.382 0.00 0.00 +0.077 C ATOM 39 C LIG 1 4.883 -0.994 -0.466 0.00 0.00 +0.024 C ENDBRANCH 29 32 ENDBRANCH 8 26 TORSDOF 3