REMARK Name = BDB058806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.520 -1.470 1.266 0.00 0.00 +0.021 A ATOM 2 C LIG 1 2.224 -0.266 1.425 0.00 0.00 +0.128 A ATOM 3 C LIG 1 1.550 0.914 1.738 0.00 0.00 +0.050 A ATOM 4 C LIG 1 0.161 0.902 1.863 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -0.559 -0.285 1.700 0.00 0.00 +0.122 A ATOM 6 C LIG 1 0.123 -1.472 1.418 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 2.104 -3.461 -0.149 0.00 0.00 +0.037 C ATOM 8 C LIG 1 2.246 -2.715 0.966 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 2.969 -4.661 -0.300 0.00 0.00 +0.333 C ATOM 10 O LIG 1 3.527 -4.960 -1.341 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 3.026 -5.423 0.814 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 2.426 -5.135 1.524 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 1.205 -3.170 -1.327 0.00 0.00 +0.042 C BRANCH 13 15 ATOM 14 C LIG 1 2.973 -2.087 -2.830 0.00 0.00 +0.004 C ATOM 15 C LIG 1 1.605 -1.957 -2.177 0.00 0.00 +0.001 C ENDBRANCH 13 15 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 2 16 ATOM 16 O LIG 1 3.592 -0.274 1.341 0.00 0.00 -0.490 OA BRANCH 16 17 ATOM 17 C LIG 1 4.075 0.470 0.210 0.00 0.00 +0.244 C BRANCH 17 18 ATOM 18 C LIG 1 5.110 1.494 0.702 0.00 0.00 +0.125 C BRANCH 18 19 ATOM 19 N LIG 1 5.588 2.413 -0.346 0.00 0.00 -0.297 NA ATOM 20 C LIG 1 6.423 1.719 -1.352 0.00 0.00 +0.099 C ATOM 21 C LIG 1 7.006 2.692 -2.404 0.00 0.00 +0.096 C ATOM 22 N LIG 1 7.782 3.788 -1.804 0.00 0.00 -0.314 NA ATOM 23 H LIG 1 8.041 4.453 -2.533 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 6.959 4.472 -0.795 0.00 0.00 +0.096 C ATOM 25 C LIG 1 6.384 3.504 0.262 0.00 0.00 +0.099 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 5 26 ATOM 26 O LIG 1 -1.911 -0.150 1.849 0.00 0.00 -0.487 OA BRANCH 26 27 ATOM 27 C LIG 1 -2.718 -1.301 1.609 0.00 0.00 +0.264 C BRANCH 27 28 ATOM 28 C LIG 1 -4.162 -0.884 1.739 0.00 0.00 -0.010 A ATOM 29 C LIG 1 -4.926 -0.582 0.605 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -6.273 -0.161 0.710 0.00 0.00 +0.042 A ATOM 31 C LIG 1 -6.854 -0.036 1.987 0.00 0.00 +0.075 A ATOM 32 N LIG 1 -8.123 0.360 2.171 0.00 0.00 -0.242 NA ATOM 33 C LIG 1 -8.889 0.655 1.086 0.00 0.00 +0.148 A ATOM 34 C LIG 1 -8.394 0.566 -0.214 0.00 0.00 +0.078 A ATOM 35 C LIG 1 -6.083 -0.331 3.103 0.00 0.00 +0.029 A ATOM 36 C LIG 1 -7.078 0.153 -0.408 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -4.753 -0.746 2.995 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 -10.320 1.132 1.294 0.00 0.00 +0.434 C ATOM 39 F LIG 1 -11.183 0.613 0.368 0.00 0.00 -0.164 F ATOM 40 F LIG 1 -10.851 0.809 2.508 0.00 0.00 -0.164 F ATOM 41 F LIG 1 -10.439 2.487 1.178 0.00 0.00 -0.164 F ENDBRANCH 33 38 BRANCH 36 42 ATOM 42 O LIG 1 -6.488 0.014 -1.641 0.00 0.00 -0.494 OA ATOM 43 C LIG 1 -7.219 0.456 -2.780 0.00 0.00 +0.277 C ENDBRANCH 36 42 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 14