REMARK Name = BDB052645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.608 -0.251 -1.042 0.00 0.00 +0.039 C ATOM 2 C LIG 1 -0.746 -0.867 -1.870 0.00 0.00 +0.048 C ATOM 3 C LIG 1 0.682 -0.498 -1.961 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.250 -1.345 -2.921 0.00 0.00 +0.042 A ATOM 5 C LIG 1 2.583 -1.290 -3.280 0.00 0.00 +0.026 A ATOM 6 C LIG 1 3.380 -0.341 -2.639 0.00 0.00 +0.030 A ATOM 7 C LIG 1 2.821 0.510 -1.664 0.00 0.00 +0.109 A ATOM 8 N LIG 1 0.292 -2.212 -3.430 0.00 0.00 -0.281 N ATOM 9 H LIG 1 0.449 -2.917 -4.135 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 1.463 0.449 -1.319 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -0.947 -1.999 -2.851 0.00 0.00 +0.249 C ATOM 12 O LIG 1 -1.966 -2.615 -3.097 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 23 ATOM 13 C LIG 1 -3.912 0.151 0.012 0.00 0.00 -0.011 A ATOM 14 C LIG 1 -5.173 -0.496 -0.163 0.00 0.00 +0.042 A ATOM 15 C LIG 1 -6.477 -0.287 0.458 0.00 0.00 +0.165 C ATOM 16 C LIG 1 -7.626 -1.128 -0.100 0.00 0.00 +0.080 C ATOM 17 C LIG 1 -7.163 -2.510 -0.589 0.00 0.00 +0.014 C ATOM 18 C LIG 1 -6.029 -2.416 -1.622 0.00 0.00 +0.054 C ATOM 19 O LIG 1 -6.664 0.545 1.343 0.00 0.00 -0.292 OA ATOM 20 C LIG 1 -4.993 -1.482 -1.108 0.00 0.00 +0.027 A ATOM 21 N LIG 1 -3.688 -1.467 -1.509 0.00 0.00 -0.358 N ATOM 22 H LIG 1 -3.290 -2.100 -2.199 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 -2.998 -0.485 -0.834 0.00 0.00 +0.044 A BRANCH 13 24 ATOM 24 C LIG 1 -3.644 1.299 0.944 0.00 0.00 +0.049 C BRANCH 24 25 ATOM 25 C LIG 1 -3.349 0.828 2.364 0.00 0.00 +0.125 C BRANCH 25 27 ATOM 26 O LIG 1 -2.942 3.165 2.953 0.00 0.00 -0.251 OA ATOM 27 C LIG 1 -3.060 1.992 3.265 0.00 0.00 +0.305 C BRANCH 27 28 ATOM 28 O LIG 1 -2.895 1.608 4.547 0.00 0.00 -0.481 OA ATOM 29 H LIG 1 -2.727 2.448 5.023 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 S LIG 1 3.885 1.703 -0.869 0.00 0.00 +0.075 S ATOM 31 O LIG 1 4.607 2.366 -1.935 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 3.077 2.450 0.072 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 N LIG 1 4.936 0.691 0.009 0.00 0.00 -0.202 N ATOM 34 C LIG 1 6.043 1.318 0.676 0.00 0.00 +0.054 A ATOM 35 C LIG 1 6.306 0.677 1.887 0.00 0.00 -0.023 A ATOM 36 C LIG 1 7.372 1.057 2.688 0.00 0.00 +0.005 A ATOM 37 C LIG 1 8.191 2.098 2.248 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.949 2.720 1.014 0.00 0.00 +0.002 A ATOM 39 C LIG 1 5.355 -0.450 2.115 0.00 0.00 +0.058 C ATOM 40 C LIG 1 6.878 2.319 0.210 0.00 0.00 +0.025 A ATOM 41 C LIG 1 4.293 -0.201 1.033 0.00 0.00 +0.136 C ENDBRANCH 30 33 ENDBRANCH 7 30 TORSDOF 7