REMARK Name = BDB053648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.075 1.224 -1.022 0.00 0.00 +0.153 A ATOM 2 C LIG 1 -1.235 0.637 -1.016 0.00 0.00 +0.107 A ATOM 3 N LIG 1 -1.415 -0.521 -1.709 0.00 0.00 -0.232 N ATOM 4 C LIG 1 -2.716 -0.925 -1.586 0.00 0.00 +0.136 A ATOM 5 C LIG 1 -3.384 -0.015 -0.799 0.00 0.00 +0.054 A ATOM 6 N LIG 1 -0.460 -1.155 -2.394 0.00 0.00 -0.139 NA ATOM 7 C LIG 1 0.694 -0.571 -2.353 0.00 0.00 +0.214 A ATOM 8 C LIG 1 -2.439 0.982 -0.434 0.00 0.00 +0.056 A ATOM 9 N LIG 1 0.991 0.598 -1.699 0.00 0.00 -0.203 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -4.712 -0.032 -0.409 0.00 0.00 -0.283 N ATOM 11 H LIG 1 -5.011 0.732 0.182 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -5.649 -0.992 -0.779 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -5.442 -1.933 -1.539 0.00 0.00 -0.274 OA BRANCH 12 14 ATOM 14 C LIG 1 -7.020 -0.725 -0.127 0.00 0.00 +0.181 C BRANCH 14 15 ATOM 15 N LIG 1 -7.820 -1.954 0.045 0.00 0.00 -0.289 NA ATOM 16 C LIG 1 -7.457 -2.797 1.210 0.00 0.00 +0.083 C ATOM 17 C LIG 1 -8.178 -2.143 2.395 0.00 0.00 +0.022 C ATOM 18 C LIG 1 -9.366 -1.412 1.781 0.00 0.00 +0.017 C ATOM 19 C LIG 1 -9.236 -1.635 0.282 0.00 0.00 +0.085 C BRANCH 16 20 ATOM 20 C LIG 1 -5.975 -3.093 1.501 0.00 0.00 +0.174 C BRANCH 20 21 ATOM 21 O LIG 1 -5.838 -3.963 2.626 0.00 0.00 -0.393 OA ATOM 22 H LIG 1 -6.094 -3.468 3.421 0.00 0.00 +0.209 HD ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 5 10 BRANCH 1 23 ATOM 23 N LIG 1 0.328 2.404 -0.334 0.00 0.00 -0.283 N ATOM 24 H LIG 1 -0.494 2.792 0.111 0.00 0.00 +0.155 HD BRANCH 23 30 ATOM 25 C LIG 1 5.047 4.038 -0.139 0.00 0.00 +0.067 C ATOM 26 C LIG 1 3.583 3.841 -0.026 0.00 0.00 +0.062 A ATOM 27 N LIG 1 2.830 4.722 0.644 0.00 0.00 -0.178 NA ATOM 28 N LIG 1 1.590 4.216 0.551 0.00 0.00 -0.264 N ATOM 29 H LIG 1 0.839 4.724 1.001 0.00 0.00 +0.190 HD ATOM 30 C LIG 1 1.512 3.047 -0.160 0.00 0.00 +0.120 A ATOM 31 C LIG 1 2.804 2.786 -0.553 0.00 0.00 +0.068 A ENDBRANCH 23 30 ENDBRANCH 1 23 BRANCH 7 32 ATOM 32 S LIG 1 1.986 -1.365 -3.258 0.00 0.00 -0.048 S BRANCH 32 33 ATOM 33 C LIG 1 3.447 -0.900 -2.356 0.00 0.00 +0.016 A ATOM 34 C LIG 1 4.468 -0.211 -3.014 0.00 0.00 +0.017 A ATOM 35 C LIG 1 5.630 0.159 -2.328 0.00 0.00 +0.024 A ATOM 36 C LIG 1 5.791 -0.159 -0.974 0.00 0.00 +0.033 A ATOM 37 C LIG 1 4.778 -0.864 -0.323 0.00 0.00 +0.024 A ATOM 38 C LIG 1 3.617 -1.238 -1.012 0.00 0.00 +0.017 A BRANCH 36 39 ATOM 39 N LIG 1 6.983 0.261 -0.352 0.00 0.00 -0.285 N ATOM 40 H LIG 1 7.648 0.749 -0.936 0.00 0.00 +0.155 HD ATOM 41 C LIG 1 7.349 0.085 0.964 0.00 0.00 +0.220 C ATOM 42 O LIG 1 6.711 -0.442 1.861 0.00 0.00 -0.275 OA BRANCH 41 43 ATOM 43 C LIG 1 8.686 0.666 1.274 0.00 0.00 +0.075 C ATOM 44 C LIG 1 9.757 -0.213 1.878 0.00 0.00 +0.013 C ATOM 45 C LIG 1 9.915 0.293 0.475 0.00 0.00 +0.013 C ENDBRANCH 41 43 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 7 32 TORSDOF 11