REMARK Name = BDB040986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.795 -2.282 -0.641 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.632 -1.391 0.058 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.244 -0.135 0.485 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.434 0.517 0.876 0.00 0.00 +0.084 A ATOM 5 N LIG 1 -3.502 -0.271 0.685 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.164 0.340 0.423 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.099 -0.879 0.279 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.981 -1.499 0.392 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.562 -1.904 -0.751 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.328 -2.394 -1.589 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.233 1.369 -0.701 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.621 2.686 -0.383 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.707 3.670 -1.370 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.416 3.345 -2.687 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.508 4.283 -3.638 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.037 2.055 -3.033 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.054 1.070 -2.046 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.791 -2.649 0.598 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.186 -2.533 0.526 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.994 -3.650 0.745 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.416 -4.879 1.057 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.030 -4.991 1.167 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.217 -3.877 0.947 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.477 -0.524 -0.060 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.858 -0.955 -0.897 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.286 0.146 0.824 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.913 0.478 1.943 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.671 0.439 0.369 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.675 0.577 1.338 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.999 0.858 0.963 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.296 1.023 -0.399 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.295 0.902 -1.365 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.984 0.613 -0.984 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 8.071 1.020 2.012 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.900 0.192 3.080 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.114 2.283 2.518 0.00 0.00 -0.166 F ATOM 37 F LIG 1 9.323 0.762 1.542 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.741 -4.652 -1.460 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.292 -3.242 -1.636 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.614 1.926 1.354 0.00 0.00 +0.163 C BRANCH 40 41 ATOM 41 N LIG 1 -3.014 2.736 0.205 0.00 0.00 -0.189 NA ATOM 42 H LIG 1 -3.723 2.320 -0.400 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 S LIG 1 -3.112 4.385 0.393 0.00 0.00 +0.027 S ATOM 44 O LIG 1 -1.931 4.830 1.099 0.00 0.00 -0.158 OA ATOM 45 O LIG 1 -3.483 4.925 -0.896 0.00 0.00 -0.158 OA ATOM 46 C LIG 1 -4.513 4.571 1.477 0.00 0.00 +0.214 C ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 9