REMARK Name = BDB057494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.628 2.116 0.442 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.789 1.723 1.483 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.596 1.896 1.376 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.159 2.462 0.226 0.00 0.00 -0.045 A ATOM 5 C LIG 1 -0.314 2.856 -0.816 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.067 2.683 -0.705 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.987 1.998 0.400 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 3.679 1.470 1.536 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 3.719 -0.059 1.522 0.00 0.00 +0.097 C BRANCH 9 12 ATOM 10 C LIG 1 3.068 -0.758 -1.590 0.00 0.00 +0.053 C ATOM 11 C LIG 1 4.348 -0.890 -0.844 0.00 0.00 +0.011 A ATOM 12 C LIG 1 4.643 -0.595 0.473 0.00 0.00 +0.057 A ATOM 13 N LIG 1 5.960 -0.833 0.837 0.00 0.00 -0.229 NA ATOM 14 C LIG 1 6.678 -1.274 -0.176 0.00 0.00 +0.161 A ATOM 15 S LIG 1 5.755 -1.461 -1.631 0.00 0.00 -0.057 S BRANCH 14 16 ATOM 16 N LIG 1 8.009 -1.592 -0.076 0.00 0.00 -0.307 N ATOM 17 C LIG 1 8.648 -1.233 1.208 0.00 0.00 +0.122 C ATOM 18 C LIG 1 10.031 -1.904 1.345 0.00 0.00 +0.100 C ATOM 19 N LIG 1 10.935 -1.617 0.217 0.00 0.00 -0.313 NA ATOM 20 H LIG 1 11.788 -2.163 0.329 0.00 0.00 +0.122 HD ATOM 21 C LIG 1 10.271 -2.013 -1.037 0.00 0.00 +0.100 C ATOM 22 C LIG 1 8.884 -1.360 -1.242 0.00 0.00 +0.122 C ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 23 ATOM 23 C LIG 1 -2.655 2.627 0.100 0.00 0.00 +0.068 C BRANCH 23 24 ATOM 24 CA LIG 1 -3.322 1.542 -0.766 0.00 0.00 +0.184 C BRANCH 24 25 ATOM 25 C LIG 1 -3.276 0.205 -0.015 0.00 0.00 +0.326 C ATOM 26 O LIG 1 -3.965 -0.132 0.937 0.00 0.00 -0.249 OA BRANCH 25 27 ATOM 27 OXT LIG 1 -2.346 -0.645 -0.504 0.00 0.00 -0.479 OA ATOM 28 HXT LIG 1 -2.421 -1.434 0.071 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 29 ATOM 29 N LIG 1 -4.718 1.961 -1.051 0.00 0.00 -0.331 N ATOM 30 H LIG 1 -5.224 2.197 -0.182 0.00 0.00 +0.147 HD BRANCH 29 31 ATOM 31 C LIG 1 -5.502 1.066 -1.811 0.00 0.00 +0.039 A ATOM 32 C LIG 1 -6.716 0.530 -1.318 0.00 0.00 +0.043 A ATOM 33 C LIG 1 -7.487 -0.330 -2.119 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -7.049 -0.685 -3.394 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -5.847 -0.179 -3.879 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.085 0.691 -3.097 0.00 0.00 +0.023 A BRANCH 32 37 ATOM 37 C LIG 1 -7.192 0.877 0.052 0.00 0.00 +0.195 C ATOM 38 O LIG 1 -6.967 1.993 0.521 0.00 0.00 -0.287 OA BRANCH 37 39 ATOM 39 C LIG 1 -7.926 -0.108 0.882 0.00 0.00 +0.022 A ATOM 40 C LIG 1 -9.024 0.333 1.630 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -9.739 -0.571 2.416 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -9.345 -1.909 2.472 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -8.232 -2.344 1.749 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -7.518 -1.445 0.954 0.00 0.00 +0.012 A ENDBRANCH 37 39 ENDBRANCH 32 37 ENDBRANCH 29 31 ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 13