REMARK Name = BDB052648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.007 -0.840 -0.153 0.00 0.00 +0.039 C ATOM 2 C LIG 1 -0.301 -1.904 0.267 0.00 0.00 +0.048 C ATOM 3 C LIG 1 1.012 -2.268 -0.300 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.451 -3.393 0.401 0.00 0.00 +0.042 A ATOM 5 C LIG 1 2.653 -4.010 0.132 0.00 0.00 +0.026 A ATOM 6 C LIG 1 3.455 -3.453 -0.871 0.00 0.00 +0.026 A ATOM 7 C LIG 1 3.057 -2.290 -1.556 0.00 0.00 +0.048 A ATOM 8 N LIG 1 0.516 -3.766 1.357 0.00 0.00 -0.281 N ATOM 9 H LIG 1 0.591 -4.558 1.978 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 1.802 -1.719 -1.296 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -0.585 -2.925 1.344 0.00 0.00 +0.249 C ATOM 12 O LIG 1 -1.566 -3.008 2.058 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 23 ATOM 13 C LIG 1 -2.950 0.830 -0.038 0.00 0.00 -0.011 A ATOM 14 C LIG 1 -4.164 0.837 0.716 0.00 0.00 +0.042 A ATOM 15 C LIG 1 -5.282 1.780 0.777 0.00 0.00 +0.165 C ATOM 16 C LIG 1 -6.361 1.470 1.813 0.00 0.00 +0.080 C ATOM 17 C LIG 1 -6.553 -0.038 2.026 0.00 0.00 +0.014 C ATOM 18 C LIG 1 -5.243 -0.746 2.410 0.00 0.00 +0.054 C ATOM 19 O LIG 1 -5.331 2.793 0.083 0.00 0.00 -0.292 OA ATOM 20 C LIG 1 -4.170 -0.308 1.476 0.00 0.00 +0.027 A ATOM 21 N LIG 1 -3.027 -1.013 1.226 0.00 0.00 -0.358 N ATOM 22 H LIG 1 -2.788 -1.902 1.659 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 -2.256 -0.336 0.309 0.00 0.00 +0.044 A BRANCH 13 24 ATOM 24 C LIG 1 -2.511 1.879 -1.023 0.00 0.00 +0.049 C BRANCH 24 25 ATOM 25 C LIG 1 -1.375 2.757 -0.512 0.00 0.00 +0.125 C BRANCH 25 27 ATOM 26 O LIG 1 -1.942 4.979 0.231 0.00 0.00 -0.251 OA ATOM 27 C LIG 1 -1.828 3.789 0.490 0.00 0.00 +0.305 C BRANCH 27 28 ATOM 28 O LIG 1 -2.038 3.295 1.729 0.00 0.00 -0.481 OA ATOM 29 H LIG 1 -1.956 2.323 1.780 0.00 0.00 +0.295 HD ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 1 23 BRANCH 7 30 ATOM 30 N LIG 1 3.842 -1.684 -2.584 0.00 0.00 -0.220 N ATOM 31 H LIG 1 3.438 -0.875 -3.060 0.00 0.00 +0.173 HD BRANCH 30 32 ATOM 32 S LIG 1 5.510 -1.510 -2.453 0.00 0.00 +0.047 S ATOM 33 O LIG 1 5.895 -0.681 -3.577 0.00 0.00 -0.155 OA ATOM 34 O LIG 1 6.109 -2.819 -2.286 0.00 0.00 -0.155 OA BRANCH 32 35 ATOM 35 C LIG 1 5.770 -0.571 -0.934 0.00 0.00 +0.223 C BRANCH 35 36 ATOM 36 C LIG 1 4.846 0.617 -0.835 0.00 0.00 -0.025 A ATOM 37 C LIG 1 3.836 0.644 0.141 0.00 0.00 +0.005 A ATOM 38 C LIG 1 2.982 1.743 0.253 0.00 0.00 +0.000 A ATOM 39 C LIG 1 3.139 2.838 -0.596 0.00 0.00 +0.000 A ATOM 40 C LIG 1 4.149 2.833 -1.556 0.00 0.00 +0.000 A ATOM 41 C LIG 1 5.001 1.732 -1.673 0.00 0.00 +0.005 A ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 30 32 ENDBRANCH 7 30 TORSDOF 9