REMARK Name = BDB050509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.410 -0.269 -0.483 0.00 0.00 +0.034 A ATOM 2 C LIG 1 1.061 0.451 0.669 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -0.004 1.356 0.652 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -0.727 1.539 -0.526 0.00 0.00 +0.109 A ATOM 5 C LIG 1 -0.384 0.840 -1.685 0.00 0.00 +0.030 A ATOM 6 C LIG 1 0.681 -0.067 -1.658 0.00 0.00 +0.025 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 3.043 -1.961 -1.359 0.00 0.00 +0.237 C ATOM 8 N LIG 1 2.496 -1.158 -0.373 0.00 0.00 -0.284 N ATOM 9 H LIG 1 2.966 -1.181 0.534 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 2.652 -2.063 -2.518 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 4.242 -2.780 -0.871 0.00 0.00 +0.222 C BRANCH 11 14 ATOM 12 C LIG 1 6.211 -2.351 -2.973 0.00 0.00 +0.086 C ATOM 13 C LIG 1 6.369 -1.703 -1.619 0.00 0.00 +0.110 A ATOM 14 N LIG 1 5.408 -1.921 -0.652 0.00 0.00 -0.287 N ATOM 15 C LIG 1 5.485 -1.291 0.588 0.00 0.00 +0.262 A ATOM 16 O LIG 1 4.592 -1.360 1.433 0.00 0.00 -0.267 OA ATOM 17 C LIG 1 6.682 -0.479 0.847 0.00 0.00 +0.066 A ATOM 18 C LIG 1 7.607 -0.359 -0.186 0.00 0.00 +0.078 A ATOM 19 C LIG 1 8.755 0.408 0.025 0.00 0.00 +0.029 A ATOM 20 C LIG 1 8.970 1.043 1.251 0.00 0.00 +0.017 A ATOM 21 C LIG 1 8.030 0.911 2.273 0.00 0.00 +0.019 A ATOM 22 BR LIG 1 8.321 1.769 3.931 0.00 0.00 -0.050 Br ATOM 23 C LIG 1 6.880 0.151 2.080 0.00 0.00 +0.030 A ATOM 24 N LIG 1 7.422 -0.973 -1.427 0.00 0.00 -0.234 NA ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 S LIG 1 -2.092 2.688 -0.568 0.00 0.00 +0.076 S ATOM 26 O LIG 1 -1.985 3.506 0.621 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.115 3.244 -1.902 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 N LIG 1 -3.364 1.627 -0.383 0.00 0.00 -0.169 N ATOM 29 H LIG 1 -3.131 0.647 -0.352 0.00 0.00 +0.178 HD ATOM 30 C LIG 1 -4.686 2.043 -0.398 0.00 0.00 +0.319 C ATOM 31 N LIG 1 -5.554 0.998 -0.244 0.00 0.00 -0.295 N ATOM 32 H LIG 1 -5.174 0.113 0.048 0.00 0.00 +0.151 HD ATOM 33 O LIG 1 -5.032 3.205 -0.524 0.00 0.00 -0.251 OA BRANCH 31 34 ATOM 34 C LIG 1 -6.990 1.216 -0.106 0.00 0.00 +0.074 C ATOM 35 C LIG 1 -7.762 -0.037 -0.529 0.00 0.00 +0.022 C ATOM 36 C LIG 1 -7.551 -1.225 0.415 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -7.293 -0.820 1.866 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -7.917 0.527 2.199 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -7.359 1.654 1.325 0.00 0.00 +0.022 C ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 4 25 TORSDOF 6