REMARK Name = BDB048124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.512 1.087 -1.701 0.00 0.00 -0.476 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.679 0.431 -1.365 0.00 0.00 +0.215 A ATOM 3 N LIG 1 -1.703 -0.403 -0.305 0.00 0.00 -0.221 NA ATOM 4 C LIG 1 -2.883 -1.006 -0.036 0.00 0.00 +0.118 A ATOM 5 C LIG 1 -4.048 -0.818 -0.776 0.00 0.00 -0.028 A ATOM 6 C LIG 1 -3.982 0.057 -1.863 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -2.780 0.692 -2.163 0.00 0.00 +0.067 A BRANCH 5 8 ATOM 8 C LIG 1 -5.325 -1.519 -0.400 0.00 0.00 +0.054 C BRANCH 8 9 ATOM 9 C LIG 1 -6.303 -0.582 0.291 0.00 0.00 +0.072 C ATOM 10 C LIG 1 -7.352 0.109 -0.575 0.00 0.00 +0.019 C ATOM 11 C LIG 1 -7.764 -1.024 0.312 0.00 0.00 +0.019 C BRANCH 9 12 ATOM 12 C LIG 1 -5.820 0.130 1.512 0.00 0.00 +0.311 C ATOM 13 O LIG 1 -5.851 1.339 1.669 0.00 0.00 -0.250 OA BRANCH 12 14 ATOM 14 O LIG 1 -5.367 -0.703 2.468 0.00 0.00 -0.480 OA ATOM 15 H LIG 1 -5.105 -0.095 3.191 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 0.593 0.740 -0.859 0.00 0.00 +0.237 C BRANCH 16 17 ATOM 17 C LIG 1 1.804 1.547 -1.318 0.00 0.00 +0.100 C BRANCH 17 20 ATOM 18 C LIG 1 2.859 3.021 1.524 0.00 0.00 +0.088 C ATOM 19 C LIG 1 3.395 1.933 0.689 0.00 0.00 +0.126 A ATOM 20 C LIG 1 2.998 1.305 -0.472 0.00 0.00 +0.086 A ATOM 21 N LIG 1 3.913 0.330 -0.801 0.00 0.00 -0.214 NA ATOM 22 C LIG 1 4.823 0.398 0.154 0.00 0.00 +0.228 A ATOM 23 O LIG 1 4.566 1.359 1.098 0.00 0.00 -0.440 OA BRANCH 22 24 ATOM 24 C LIG 1 6.035 -0.397 0.333 0.00 0.00 +0.037 A ATOM 25 C LIG 1 6.906 -0.193 1.414 0.00 0.00 +0.013 A ATOM 26 C LIG 1 8.060 -0.970 1.559 0.00 0.00 +0.001 A ATOM 27 C LIG 1 8.356 -1.960 0.625 0.00 0.00 +0.000 A ATOM 28 C LIG 1 7.502 -2.176 -0.454 0.00 0.00 +0.001 A ATOM 29 C LIG 1 6.349 -1.399 -0.598 0.00 0.00 +0.013 A ENDBRANCH 22 24 ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 9