REMARK Name = BDB044169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.587 -0.272 -0.448 0.00 0.00 -0.303 N ATOM 2 H LIG 1 -0.586 0.050 -1.412 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.487 -0.966 0.054 0.00 0.00 +0.217 C ATOM 4 O LIG 1 0.594 -1.220 1.247 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.493 -1.399 -1.008 0.00 0.00 +0.088 C BRANCH 5 6 ATOM 6 C LIG 1 0.941 -2.574 -1.845 0.00 0.00 +0.049 C BRANCH 6 7 ATOM 7 C LIG 1 0.933 -3.934 -1.170 0.00 0.00 -0.039 A ATOM 8 C LIG 1 1.931 -4.930 -1.399 0.00 0.00 -0.015 A ATOM 9 C LIG 1 1.835 -6.162 -0.699 0.00 0.00 -0.018 A ATOM 10 C LIG 1 2.801 -7.165 -0.888 0.00 0.00 +0.008 A ATOM 11 C LIG 1 3.869 -6.979 -1.762 0.00 0.00 +0.001 A ATOM 12 C LIG 1 3.981 -5.787 -2.461 0.00 0.00 +0.001 A ATOM 13 C LIG 1 0.774 -6.387 0.188 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -0.198 -5.415 0.400 0.00 0.00 +0.001 A ATOM 15 C LIG 1 3.027 -4.781 -2.284 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -0.119 -4.202 -0.274 0.00 0.00 +0.004 A ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 17 ATOM 17 C LIG 1 2.865 -1.676 -0.382 0.00 0.00 +0.108 C BRANCH 17 18 ATOM 18 C LIG 1 3.540 -0.400 0.087 0.00 0.00 +0.214 C ATOM 19 N LIG 1 3.863 0.477 -0.928 0.00 0.00 -0.315 N ATOM 20 H LIG 1 3.817 0.163 -1.888 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.794 -0.176 1.266 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 4.569 1.718 -0.656 0.00 0.00 +0.109 C BRANCH 22 23 ATOM 23 C LIG 1 6.071 1.495 -0.460 0.00 0.00 +0.054 C BRANCH 23 24 ATOM 24 C LIG 1 6.807 2.792 -0.242 0.00 0.00 -0.046 A ATOM 25 C LIG 1 6.903 3.341 1.044 0.00 0.00 +0.004 A ATOM 26 C LIG 1 7.571 4.549 1.249 0.00 0.00 +0.000 A ATOM 27 C LIG 1 8.144 5.221 0.171 0.00 0.00 +0.000 A ATOM 28 C LIG 1 8.048 4.687 -1.113 0.00 0.00 +0.000 A ATOM 29 C LIG 1 7.380 3.479 -1.321 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 5 17 ENDBRANCH 3 5 BRANCH 1 30 ATOM 30 C LIG 1 -1.537 0.409 0.435 0.00 0.00 +0.165 C BRANCH 30 33 ATOM 31 N LIG 1 -4.016 0.853 0.133 0.00 0.00 -0.308 N ATOM 32 H LIG 1 -4.697 1.078 -0.588 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -2.781 0.705 -0.419 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -2.700 0.851 -1.645 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -4.533 0.514 1.464 0.00 0.00 +0.113 C BRANCH 35 36 ATOM 36 C LIG 1 -6.028 0.109 1.353 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 -6.286 -1.311 0.795 0.00 0.00 -0.015 C ATOM 38 C LIG 1 -5.829 -1.506 -0.650 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -7.782 -1.632 0.899 0.00 0.00 +0.007 C ENDBRANCH 36 37 ENDBRANCH 35 36 BRANCH 35 40 ATOM 40 C LIG 1 -4.328 1.649 2.504 0.00 0.00 +0.243 C BRANCH 40 41 ATOM 41 C LIG 1 -4.713 3.023 1.936 0.00 0.00 +0.338 C ATOM 42 O LIG 1 -4.024 3.676 1.161 0.00 0.00 -0.248 OA BRANCH 41 44 ATOM 43 C LIG 1 -6.384 4.668 1.934 0.00 0.00 +0.280 C ATOM 44 O LIG 1 -5.938 3.395 2.409 0.00 0.00 -0.466 OA ENDBRANCH 41 44 ENDBRANCH 40 41 BRANCH 40 45 ATOM 45 O LIG 1 -4.970 1.341 3.745 0.00 0.00 -0.379 OA ATOM 46 H LIG 1 -5.804 1.849 3.768 0.00 0.00 +0.211 HD ENDBRANCH 40 45 ENDBRANCH 35 40 ENDBRANCH 31 35 ENDBRANCH 30 33 BRANCH 30 47 ATOM 47 C LIG 1 -0.921 1.686 1.040 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 -0.563 2.731 0.035 0.00 0.00 +0.038 A ATOM 49 N LIG 1 -1.430 3.724 -0.356 0.00 0.00 -0.348 N ATOM 50 H LIG 1 -2.378 3.869 -0.023 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 -0.786 4.478 -1.296 0.00 0.00 +0.196 A ATOM 52 N LIG 1 0.435 4.045 -1.513 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 0.589 2.968 -0.681 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 30 47 ENDBRANCH 1 30 TORSDOF 19