REMARK Name = BDB058631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.151 0.705 -1.029 0.00 0.00 +0.136 A ATOM 2 S LIG 1 0.421 -0.827 -1.225 0.00 0.00 -0.061 S ATOM 3 C LIG 1 -0.725 -0.433 -0.002 0.00 0.00 +0.042 A ATOM 4 C LIG 1 -0.462 0.853 0.466 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -1.273 1.374 1.488 0.00 0.00 +0.031 A ATOM 6 C LIG 1 -2.324 0.598 1.997 0.00 0.00 +0.025 A ATOM 7 C LIG 1 -2.618 -0.677 1.498 0.00 0.00 +0.029 A ATOM 8 C LIG 1 -1.780 -1.214 0.510 0.00 0.00 +0.040 A ATOM 9 N LIG 1 0.610 1.500 -0.134 0.00 0.00 -0.233 NA ENDROOT BRANCH 7 10 ATOM 10 N LIG 1 -3.648 -1.403 2.104 0.00 0.00 -0.340 N ATOM 11 H LIG 1 -4.281 -0.796 2.621 0.00 0.00 +0.146 HD BRANCH 10 12 ATOM 12 C LIG 1 -4.396 -2.418 1.367 0.00 0.00 +0.136 C BRANCH 12 13 ATOM 13 C LIG 1 -5.496 -1.782 0.548 0.00 0.00 -0.030 A ATOM 14 C LIG 1 -6.744 -1.507 1.128 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -7.756 -0.901 0.380 0.00 0.00 +0.013 A ATOM 16 C LIG 1 -7.544 -0.557 -0.963 0.00 0.00 +0.055 A ATOM 17 C LIG 1 -6.291 -0.817 -1.536 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -5.279 -1.424 -0.789 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 -8.629 0.119 -1.764 0.00 0.00 +0.417 C ATOM 20 F LIG 1 -8.571 1.476 -1.671 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -9.884 -0.229 -1.364 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -8.571 -0.169 -3.094 0.00 0.00 -0.166 F ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 10 BRANCH 1 23 ATOM 23 S LIG 1 2.523 1.216 -1.976 0.00 0.00 -0.084 S BRANCH 23 24 ATOM 24 C LIG 1 3.410 2.377 -0.877 0.00 0.00 +0.161 C BRANCH 24 25 ATOM 25 C LIG 1 2.804 3.774 -0.924 0.00 0.00 +0.318 C ATOM 26 O LIG 1 3.435 4.754 -1.304 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 1.536 3.894 -0.478 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 1.118 3.034 -0.234 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 29 ATOM 29 C LIG 1 3.679 1.936 0.571 0.00 0.00 +0.026 C BRANCH 29 30 ATOM 30 C LIG 1 4.343 0.566 0.757 0.00 0.00 +0.002 C BRANCH 30 31 ATOM 31 C LIG 1 5.721 0.460 0.100 0.00 0.00 +0.000 C BRANCH 31 32 ATOM 32 C LIG 1 6.378 -0.887 0.411 0.00 0.00 -0.000 C BRANCH 32 34 ATOM 33 C LIG 1 7.863 -1.005 -1.661 0.00 0.00 +0.004 C ATOM 34 C LIG 1 7.799 -1.011 -0.142 0.00 0.00 -0.003 C ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 13