REMARK Name = BDB039079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.711 5.273 0.581 0.00 0.00 +0.403 C ATOM 2 N LIG 1 -4.703 3.911 0.342 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -3.422 3.221 0.452 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -3.416 1.813 -0.088 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -4.587 1.202 -0.591 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -4.546 -0.099 -1.107 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -3.364 -0.846 -1.115 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -2.213 -0.245 -0.592 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.902 -0.665 -0.429 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.191 0.387 0.133 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -0.986 1.415 0.349 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 -5.878 1.981 -0.630 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -2.228 1.052 -0.092 0.00 0.00 +0.094 A ATOM 14 C LIG 1 -5.902 3.087 0.421 0.00 0.00 +0.116 C ATOM 15 O LIG 1 -3.699 5.950 0.729 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 1.280 0.434 0.462 0.00 0.00 +0.055 C ATOM 17 C LIG 1 2.170 0.390 -0.785 0.00 0.00 +0.013 C ATOM 18 C LIG 1 3.649 0.582 -0.436 0.00 0.00 +0.029 C ATOM 19 C LIG 1 4.083 -0.139 0.851 0.00 0.00 +0.151 C ATOM 20 C LIG 1 3.066 -1.190 1.304 0.00 0.00 +0.029 C ATOM 21 C LIG 1 1.693 -0.566 1.554 0.00 0.00 +0.013 C BRANCH 19 22 ATOM 22 S LIG 1 5.716 -0.902 0.678 0.00 0.00 +0.048 S ATOM 23 O LIG 1 6.209 -1.306 1.974 0.00 0.00 -0.155 OA ATOM 24 O LIG 1 5.655 -1.855 -0.412 0.00 0.00 -0.155 OA BRANCH 22 25 ATOM 25 N LIG 1 6.677 0.323 0.112 0.00 0.00 -0.190 N ATOM 26 H LIG 1 7.137 0.098 -0.765 0.00 0.00 +0.176 HD ATOM 27 C LIG 1 7.006 1.477 0.832 0.00 0.00 +0.229 C ATOM 28 O LIG 1 6.426 1.811 1.854 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 8.092 2.305 0.206 0.00 0.00 +0.111 C ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 31 ATOM 30 C LIG 1 -6.016 7.196 0.873 0.00 0.00 +0.282 C ATOM 31 O LIG 1 -5.970 5.789 0.633 0.00 0.00 -0.454 OA ENDBRANCH 1 31 BRANCH 9 32 ATOM 32 C LIG 1 -0.377 -1.986 -0.791 0.00 0.00 +0.090 C ATOM 33 C LIG 1 -0.410 -2.205 -2.308 0.00 0.00 +0.031 C BRANCH 32 34 ATOM 34 C LIG 1 -1.056 -3.116 0.013 0.00 0.00 +0.060 C BRANCH 34 35 ATOM 35 C LIG 1 -0.297 -4.422 -0.042 0.00 0.00 -0.045 A ATOM 36 C LIG 1 0.815 -4.633 0.785 0.00 0.00 +0.004 A ATOM 37 C LIG 1 1.532 -5.829 0.716 0.00 0.00 +0.000 A ATOM 38 C LIG 1 1.142 -6.825 -0.177 0.00 0.00 +0.000 A ATOM 39 C LIG 1 0.035 -6.628 -1.000 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -0.682 -5.433 -0.934 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 9 32 TORSDOF 7