REMARK Name = BDB040987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.583 -2.646 -0.119 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.515 -1.615 -0.345 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.192 -0.271 -0.392 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.337 0.377 -0.912 0.00 0.00 +0.083 A ATOM 5 N LIG 1 -3.293 -0.516 -1.208 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.146 0.245 -0.001 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.861 -0.817 0.859 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.876 -1.680 -0.640 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.716 -2.236 0.253 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.705 -2.974 0.170 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.878 0.647 -1.279 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.489 1.917 -1.326 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.197 2.335 -2.454 0.00 0.00 +0.038 A ATOM 14 C LIG 1 2.308 1.484 -3.544 0.00 0.00 +0.123 A ATOM 15 F LIG 1 2.988 1.882 -4.627 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.728 0.223 -3.525 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.019 -0.197 -2.396 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.838 -2.679 -0.333 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.040 -2.724 -1.055 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.003 -3.690 -0.754 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.781 -4.598 0.279 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.605 -4.533 1.025 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.638 -3.569 0.727 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.278 -0.536 1.095 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.922 -1.287 0.865 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.685 0.546 1.835 0.00 0.00 +0.245 C ATOM 27 O LIG 1 1.897 1.349 2.324 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.150 0.704 2.035 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.081 0.228 1.101 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.460 0.401 1.318 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.888 1.076 2.471 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.962 1.565 3.393 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.597 1.383 3.174 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.462 -0.090 0.301 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.659 -0.432 0.853 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.036 -1.194 -0.374 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.738 0.847 -0.646 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.483 -5.118 0.292 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -0.711 -3.988 -0.704 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.530 1.839 -1.223 0.00 0.00 +0.142 C BRANCH 40 41 ATOM 41 N LIG 1 -3.388 2.491 -0.212 0.00 0.00 -0.294 NA ATOM 42 C LIG 1 -2.704 2.709 1.078 0.00 0.00 +0.100 C ATOM 43 C LIG 1 -1.655 3.846 1.074 0.00 0.00 +0.096 C ATOM 44 N LIG 1 -2.188 5.125 0.572 0.00 0.00 -0.314 NA ATOM 45 H LIG 1 -2.907 5.438 1.226 0.00 0.00 +0.122 HD ATOM 46 C LIG 1 -2.831 4.915 -0.736 0.00 0.00 +0.096 C ATOM 47 C LIG 1 -3.887 3.787 -0.715 0.00 0.00 +0.100 C ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 8