REMARK Name = BDB027107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.607 0.913 0.902 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -0.607 0.215 1.923 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.599 1.024 0.068 0.00 0.00 +0.044 A ATOM 4 C LIG 1 1.847 0.337 0.256 0.00 0.00 +0.010 A ATOM 5 C LIG 1 2.711 0.743 -0.761 0.00 0.00 +0.048 A ATOM 6 C LIG 1 4.022 0.264 -0.883 0.00 0.00 +0.039 A ATOM 7 C LIG 1 4.473 -0.673 0.061 0.00 0.00 +0.039 A ATOM 8 C LIG 1 3.638 -1.083 1.104 0.00 0.00 +0.014 A ATOM 9 N LIG 1 2.030 1.651 -1.534 0.00 0.00 -0.360 N ATOM 10 H LIG 1 2.422 2.127 -2.337 0.00 0.00 +0.165 HD ATOM 11 C LIG 1 2.328 -0.591 1.205 0.00 0.00 +0.011 A ATOM 12 C LIG 1 0.759 1.821 -1.053 0.00 0.00 +0.095 A BRANCH 7 13 ATOM 13 C LIG 1 5.868 -1.175 -0.081 0.00 0.00 +0.244 C ATOM 14 N LIG 1 6.135 -2.434 0.412 0.00 0.00 -0.303 N ATOM 15 H LIG 1 5.409 -2.978 0.859 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 6.718 -0.495 -0.645 0.00 0.00 -0.270 OA BRANCH 14 17 ATOM 17 C LIG 1 7.501 -2.958 0.420 0.00 0.00 +0.217 C BRANCH 17 18 ATOM 18 C LIG 1 8.345 -2.543 1.627 0.00 0.00 +0.405 C ATOM 19 F LIG 1 9.565 -3.127 1.576 0.00 0.00 -0.169 F ATOM 20 F LIG 1 7.755 -2.951 2.778 0.00 0.00 -0.169 F ATOM 21 F LIG 1 8.530 -1.211 1.710 0.00 0.00 -0.169 F ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 7 13 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 -1.888 1.688 0.479 0.00 0.00 +0.156 C BRANCH 22 23 ATOM 23 C LIG 1 -1.815 3.160 0.862 0.00 0.00 -0.023 A ATOM 24 C LIG 1 -1.321 3.578 2.109 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -1.269 4.934 2.436 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.723 5.890 1.529 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.237 5.490 0.298 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -2.289 4.135 -0.032 0.00 0.00 +0.005 A ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 N LIG 1 -3.103 1.087 1.094 0.00 0.00 -0.303 NA ATOM 30 H LIG 1 -2.870 0.924 2.078 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.482 -0.199 0.497 0.00 0.00 +0.086 C BRANCH 31 32 ATOM 32 C LIG 1 -4.227 -0.035 -0.836 0.00 0.00 +0.050 C BRANCH 32 36 ATOM 33 C LIG 1 -5.471 -3.865 -2.399 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -4.202 -3.361 -2.703 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -3.802 -2.120 -2.201 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -4.667 -1.369 -1.395 0.00 0.00 -0.046 A ATOM 37 C LIG 1 -5.934 -1.882 -1.089 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -6.335 -3.123 -1.590 0.00 0.00 +0.019 A BRANCH 33 40 ATOM 39 N LIG 1 -6.211 -6.170 -3.331 0.00 0.00 -0.191 NA ATOM 40 C LIG 1 -5.881 -5.139 -2.913 0.00 0.00 +0.099 C ENDBRANCH 33 40 ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 11