REMARK Name = BDB047204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.318 0.055 -0.040 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -0.765 0.358 0.037 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -0.277 0.721 1.470 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -1.269 0.349 2.571 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.980 -0.957 2.248 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -2.850 -0.782 1.079 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -4.233 -0.972 1.163 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -5.054 -0.416 0.443 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.047 -0.937 -0.371 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.422 -0.858 -0.639 0.00 0.00 -0.298 N ATOM 11 C LIG 1 2.153 -2.107 -0.868 0.00 0.00 +0.111 C ATOM 12 C LIG 1 3.070 -2.027 -2.083 0.00 0.00 +0.063 C ATOM 13 C LIG 1 4.018 -0.814 -2.025 0.00 0.00 +0.178 C ATOM 14 C LIG 1 3.686 0.155 -0.876 0.00 0.00 +0.063 C ATOM 15 C LIG 1 2.180 0.389 -0.818 0.00 0.00 +0.111 C ATOM 16 O LIG 1 -0.506 -2.042 -0.377 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 5.385 -1.253 -2.161 0.00 0.00 -0.473 OA BRANCH 17 18 ATOM 18 C LIG 1 6.085 -1.309 -0.989 0.00 0.00 +0.215 A ATOM 19 N LIG 1 6.833 -0.218 -0.700 0.00 0.00 -0.209 NA ATOM 20 C LIG 1 7.595 -0.253 0.431 0.00 0.00 +0.147 A ATOM 21 C LIG 1 7.598 -1.370 1.275 0.00 0.00 +0.032 A ATOM 22 C LIG 1 6.810 -2.479 0.947 0.00 0.00 +0.007 A ATOM 23 C LIG 1 6.053 -2.457 -0.218 0.00 0.00 +0.067 A BRANCH 20 24 ATOM 24 C LIG 1 8.519 0.920 0.740 0.00 0.00 +0.434 C ATOM 25 F LIG 1 8.071 2.122 0.270 0.00 0.00 -0.164 F ATOM 26 F LIG 1 8.708 1.110 2.084 0.00 0.00 -0.164 F ATOM 27 F LIG 1 9.777 0.747 0.221 0.00 0.00 -0.164 F ENDBRANCH 20 24 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 28 ATOM 28 C LIG 1 -4.775 -1.880 2.188 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -4.527 -3.258 2.218 0.00 0.00 +0.070 A ATOM 30 C LIG 1 -5.102 -4.001 3.264 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -5.907 -3.354 4.195 0.00 0.00 +0.111 A ATOM 32 N LIG 1 -6.177 -2.032 4.161 0.00 0.00 -0.262 NA ATOM 33 C LIG 1 -5.620 -1.325 3.147 0.00 0.00 +0.124 A BRANCH 29 34 ATOM 34 C LIG 1 -3.674 -3.946 1.185 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -2.346 -3.843 1.468 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -3.924 -5.290 1.123 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -3.851 -3.492 -0.081 0.00 0.00 -0.166 F ENDBRANCH 29 34 ENDBRANCH 7 28 BRANCH 1 38 ATOM 38 C LIG 1 -2.740 -0.462 -1.454 0.00 0.00 +0.027 C BRANCH 38 40 ATOM 39 C LIG 1 -4.000 -0.009 -3.592 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -3.626 0.531 -2.220 0.00 0.00 -0.001 C ENDBRANCH 38 40 ENDBRANCH 1 38 BRANCH 2 41 ATOM 41 O LIG 1 -0.397 1.339 -0.954 0.00 0.00 -0.475 OA BRANCH 41 42 ATOM 42 C LIG 1 -0.772 2.646 -0.951 0.00 0.00 +0.122 A ATOM 43 C LIG 1 -0.315 3.365 -2.061 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -0.609 4.721 -2.212 0.00 0.00 +0.016 A ATOM 45 C LIG 1 -1.372 5.391 -1.247 0.00 0.00 +0.055 A ATOM 46 C LIG 1 -1.830 4.670 -0.135 0.00 0.00 +0.016 A ATOM 47 C LIG 1 -1.533 3.310 0.010 0.00 0.00 +0.046 A BRANCH 45 48 ATOM 48 C LIG 1 -1.678 6.859 -1.406 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -2.560 7.333 -0.485 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -2.216 7.154 -2.622 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -0.567 7.634 -1.290 0.00 0.00 -0.166 F ENDBRANCH 45 48 ENDBRANCH 41 42 ENDBRANCH 2 41 TORSDOF 11