REMARK Name = BDB058809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.593 0.724 1.530 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -3.124 -0.568 1.632 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -2.289 -1.685 1.615 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -0.910 -1.525 1.461 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -0.363 -0.246 1.347 0.00 0.00 +0.122 A ATOM 6 C LIG 1 -1.207 0.870 1.390 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -3.788 2.687 0.537 0.00 0.00 +0.037 C ATOM 8 C LIG 1 -3.456 1.909 1.588 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 -4.724 3.792 0.856 0.00 0.00 +0.333 C ATOM 10 O LIG 1 -4.948 4.262 1.958 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -5.362 4.259 -0.229 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 -5.937 4.965 0.133 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 -3.353 2.469 -0.892 0.00 0.00 +0.042 C BRANCH 13 15 ATOM 14 C LIG 1 -2.415 4.804 -1.404 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -2.147 3.309 -1.331 0.00 0.00 +0.001 C ENDBRANCH 13 15 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 2 16 ATOM 16 O LIG 1 -4.469 -0.757 1.822 0.00 0.00 -0.487 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.145 -0.974 0.575 0.00 0.00 +0.264 C BRANCH 17 18 ATOM 18 C LIG 1 -5.431 -2.442 0.366 0.00 0.00 -0.010 A ATOM 19 C LIG 1 -5.026 -3.088 -0.810 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -5.297 -4.444 -1.003 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.977 -5.166 -0.024 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.388 -4.534 1.148 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.117 -3.179 1.342 0.00 0.00 +0.007 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 5 24 ATOM 24 O LIG 1 0.963 0.052 1.198 0.00 0.00 -0.487 OA BRANCH 24 25 ATOM 25 C LIG 1 1.879 -1.041 1.176 0.00 0.00 +0.264 C BRANCH 25 26 ATOM 26 C LIG 1 3.279 -0.491 1.048 0.00 0.00 -0.010 A ATOM 27 C LIG 1 4.113 -0.880 -0.008 0.00 0.00 +0.020 A ATOM 28 C LIG 1 5.434 -0.384 -0.131 0.00 0.00 +0.042 A ATOM 29 C LIG 1 5.919 0.520 0.833 0.00 0.00 +0.075 A ATOM 30 N LIG 1 7.159 1.034 0.787 0.00 0.00 -0.242 NA ATOM 31 C LIG 1 7.986 0.678 -0.233 0.00 0.00 +0.148 A ATOM 32 C LIG 1 7.590 -0.214 -1.226 0.00 0.00 +0.078 A ATOM 33 C LIG 1 5.085 0.896 1.876 0.00 0.00 +0.029 A ATOM 34 C LIG 1 6.305 -0.749 -1.181 0.00 0.00 +0.131 A ATOM 35 C LIG 1 3.782 0.403 1.994 0.00 0.00 +0.009 A BRANCH 31 36 ATOM 36 C LIG 1 9.398 1.244 -0.281 0.00 0.00 +0.434 C ATOM 37 F LIG 1 9.616 2.296 0.557 0.00 0.00 -0.164 F ATOM 38 F LIG 1 9.737 1.691 -1.528 0.00 0.00 -0.164 F ATOM 39 F LIG 1 10.342 0.310 0.035 0.00 0.00 -0.164 F ENDBRANCH 31 36 BRANCH 34 40 ATOM 40 O LIG 1 5.806 -1.636 -2.104 0.00 0.00 -0.494 OA ATOM 41 C LIG 1 6.634 -1.981 -3.208 0.00 0.00 +0.277 C ENDBRANCH 34 40 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 13