REMARK Name = BDB058830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.820 0.185 0.144 0.00 0.00 +0.122 A ATOM 2 C LIG 1 0.009 -0.735 0.808 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.385 -0.724 0.643 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -1.982 0.235 -0.195 0.00 0.00 +0.128 A ATOM 5 C LIG 1 -1.165 1.161 -0.848 0.00 0.00 +0.050 A ATOM 6 C LIG 1 0.227 1.133 -0.686 0.00 0.00 +0.049 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.194 -1.700 1.392 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -2.249 -3.026 1.150 0.00 0.00 +0.037 C BRANCH 8 9 ATOM 9 C LIG 1 -3.071 -3.895 2.031 0.00 0.00 +0.333 C ATOM 10 O LIG 1 -3.056 -5.114 2.031 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -3.876 -3.226 2.875 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 -4.336 -3.939 3.362 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 C LIG 1 -1.505 -3.753 0.050 0.00 0.00 +0.042 C BRANCH 13 14 ATOM 14 C LIG 1 -2.410 -4.383 -1.021 0.00 0.00 +0.008 C BRANCH 14 15 ATOM 15 C LIG 1 -3.263 -3.373 -1.735 0.00 0.00 -0.011 C ATOM 16 C LIG 1 -4.706 -3.177 -1.342 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -4.368 -3.844 -2.646 0.00 0.00 +0.004 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 18 ATOM 18 O LIG 1 2.156 0.054 0.398 0.00 0.00 -0.487 OA BRANCH 18 19 ATOM 19 C LIG 1 3.034 1.000 -0.212 0.00 0.00 +0.264 C BRANCH 19 25 ATOM 20 C LIG 1 7.907 0.153 -1.099 0.00 0.00 +0.131 A ATOM 21 C LIG 1 6.820 0.330 -0.212 0.00 0.00 +0.042 A ATOM 22 C LIG 1 7.088 0.264 1.169 0.00 0.00 +0.075 A ATOM 23 C LIG 1 6.040 0.435 2.063 0.00 0.00 +0.029 A ATOM 24 C LIG 1 4.731 0.669 1.630 0.00 0.00 +0.009 A ATOM 25 C LIG 1 4.441 0.730 0.266 0.00 0.00 -0.010 A ATOM 26 N LIG 1 8.318 0.043 1.660 0.00 0.00 -0.242 NA ATOM 27 C LIG 1 9.354 -0.133 0.795 0.00 0.00 +0.148 A ATOM 28 C LIG 1 5.492 0.567 -0.646 0.00 0.00 +0.020 A ATOM 29 C LIG 1 9.181 -0.078 -0.587 0.00 0.00 +0.078 A BRANCH 27 30 ATOM 30 C LIG 1 10.754 -0.369 1.346 0.00 0.00 +0.434 C ATOM 31 F LIG 1 11.562 0.720 1.190 0.00 0.00 -0.164 F ATOM 32 F LIG 1 11.399 -1.391 0.707 0.00 0.00 -0.164 F ATOM 33 F LIG 1 10.796 -0.681 2.671 0.00 0.00 -0.164 F ENDBRANCH 27 30 BRANCH 20 35 ATOM 34 C LIG 1 8.674 -0.004 -3.364 0.00 0.00 +0.277 C ATOM 35 O LIG 1 7.617 0.229 -2.440 0.00 0.00 -0.494 OA ENDBRANCH 20 35 ENDBRANCH 19 25 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 4 36 ATOM 36 O LIG 1 -3.347 0.198 -0.267 0.00 0.00 -0.491 OA BRANCH 36 37 ATOM 37 C LIG 1 -4.047 0.920 -1.279 0.00 0.00 +0.232 C BRANCH 37 38 ATOM 38 C LIG 1 -4.899 2.042 -0.669 0.00 0.00 +0.029 C ATOM 39 C LIG 1 -4.061 3.113 0.036 0.00 0.00 +0.022 C ATOM 40 C LIG 1 -4.941 4.261 0.557 0.00 0.00 +0.084 C ATOM 41 N LIG 1 -6.306 3.845 0.915 0.00 0.00 -0.305 NA ATOM 42 C LIG 1 -6.907 4.782 1.861 0.00 0.00 +0.104 C ATOM 43 C LIG 1 -6.336 2.473 1.420 0.00 0.00 +0.084 C ATOM 44 C LIG 1 -5.962 1.488 0.305 0.00 0.00 +0.022 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 14