REMARK Name = BDB052649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.962 -1.217 -0.849 0.00 0.00 +0.039 C ATOM 2 C LIG 1 0.274 -1.607 -1.195 0.00 0.00 +0.048 C ATOM 3 C LIG 1 1.364 -0.647 -1.457 0.00 0.00 +0.010 A ATOM 4 C LIG 1 2.500 -1.407 -1.748 0.00 0.00 +0.042 A ATOM 5 C LIG 1 3.725 -0.836 -2.031 0.00 0.00 +0.026 A ATOM 6 C LIG 1 3.800 0.559 -2.021 0.00 0.00 +0.026 A ATOM 7 C LIG 1 2.661 1.334 -1.742 0.00 0.00 +0.049 A ATOM 8 N LIG 1 2.201 -2.763 -1.704 0.00 0.00 -0.281 N ATOM 9 H LIG 1 2.848 -3.517 -1.879 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 1.432 0.737 -1.451 0.00 0.00 +0.035 A ATOM 11 C LIG 1 0.871 -2.980 -1.381 0.00 0.00 +0.249 C ATOM 12 O LIG 1 0.323 -4.061 -1.280 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 23 ATOM 13 C LIG 1 -3.366 -1.597 -0.063 0.00 0.00 -0.011 A ATOM 14 C LIG 1 -4.149 -2.777 0.104 0.00 0.00 +0.042 A ATOM 15 C LIG 1 -5.512 -2.993 0.581 0.00 0.00 +0.165 C ATOM 16 C LIG 1 -5.965 -4.450 0.682 0.00 0.00 +0.080 C ATOM 17 C LIG 1 -5.291 -5.358 -0.358 0.00 0.00 +0.014 C ATOM 18 C LIG 1 -3.757 -5.273 -0.300 0.00 0.00 +0.054 C ATOM 19 O LIG 1 -6.240 -2.073 0.947 0.00 0.00 -0.292 OA ATOM 20 C LIG 1 -3.363 -3.840 -0.288 0.00 0.00 +0.027 A ATOM 21 N LIG 1 -2.137 -3.365 -0.661 0.00 0.00 -0.358 N ATOM 22 H LIG 1 -1.359 -3.944 -0.967 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 -2.111 -1.996 -0.533 0.00 0.00 +0.044 A BRANCH 13 24 ATOM 24 C LIG 1 -3.790 -0.188 0.235 0.00 0.00 +0.049 C BRANCH 24 25 ATOM 25 C LIG 1 -3.330 0.264 1.615 0.00 0.00 +0.125 C BRANCH 25 26 ATOM 26 C LIG 1 -3.173 1.758 1.655 0.00 0.00 +0.307 C ATOM 27 O LIG 1 -3.962 2.525 2.186 0.00 0.00 -0.251 OA BRANCH 26 28 ATOM 28 O LIG 1 -2.022 2.122 1.019 0.00 0.00 -0.465 OA BRANCH 28 30 ATOM 29 C LIG 1 -0.920 3.868 2.281 0.00 0.00 +0.048 C ATOM 30 C LIG 1 -1.711 3.523 1.034 0.00 0.00 +0.229 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 1 23 BRANCH 7 31 ATOM 31 N LIG 1 2.779 2.749 -1.719 0.00 0.00 -0.216 N ATOM 32 H LIG 1 2.111 3.291 -2.269 0.00 0.00 +0.174 HD BRANCH 31 33 ATOM 33 S LIG 1 3.063 3.498 -0.228 0.00 0.00 +0.072 S ATOM 34 O LIG 1 2.796 4.905 -0.440 0.00 0.00 -0.150 OA ATOM 35 O LIG 1 2.383 2.763 0.816 0.00 0.00 -0.150 OA BRANCH 33 36 ATOM 36 C LIG 1 4.814 3.304 -0.030 0.00 0.00 +0.108 A ATOM 37 C LIG 1 5.681 4.186 -0.682 0.00 0.00 +0.029 A ATOM 38 C LIG 1 7.059 4.040 -0.517 0.00 0.00 +0.002 A ATOM 39 C LIG 1 7.561 3.025 0.299 0.00 0.00 +0.000 A ATOM 40 C LIG 1 6.691 2.156 0.959 0.00 0.00 +0.002 A ATOM 41 C LIG 1 5.312 2.296 0.801 0.00 0.00 +0.029 A ENDBRANCH 33 36 ENDBRANCH 31 33 ENDBRANCH 7 31 TORSDOF 9