REMARK Name = BDB046872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.059 2.935 -0.765 0.00 0.00 +0.181 A ATOM 2 S LIG 1 -0.237 4.079 -1.773 0.00 0.00 -0.058 S ATOM 3 C LIG 1 1.236 3.237 -1.540 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.033 2.155 -0.711 0.00 0.00 +0.080 A ATOM 5 N LIG 1 -0.270 2.002 -0.269 0.00 0.00 -0.223 NA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 2.063 1.199 -0.322 0.00 0.00 +0.001 A ATOM 7 C LIG 1 3.413 1.542 -0.242 0.00 0.00 +0.012 A ATOM 8 C LIG 1 4.371 0.592 0.151 0.00 0.00 +0.024 A ATOM 9 C LIG 1 4.018 -0.727 0.482 0.00 0.00 +0.045 A ATOM 10 C LIG 1 2.656 -1.054 0.391 0.00 0.00 +0.024 A ATOM 11 C LIG 1 1.696 -0.110 -0.001 0.00 0.00 +0.012 A BRANCH 9 12 ATOM 12 N LIG 1 4.993 -1.688 0.894 0.00 0.00 -0.202 N ATOM 13 C LIG 1 4.708 -2.957 1.363 0.00 0.00 +0.258 C ATOM 14 O LIG 1 3.656 -3.542 1.554 0.00 0.00 -0.269 OA ATOM 15 C LIG 1 5.980 -3.601 1.671 0.00 0.00 +0.050 A ATOM 16 C LIG 1 6.984 -2.705 1.388 0.00 0.00 +0.050 A ATOM 17 C LIG 1 8.316 -3.017 1.580 0.00 0.00 +0.014 A ATOM 18 C LIG 1 8.613 -4.289 2.078 0.00 0.00 +0.001 A ATOM 19 C LIG 1 7.585 -5.206 2.370 0.00 0.00 +0.001 A ATOM 20 C LIG 1 6.245 -4.865 2.167 0.00 0.00 +0.014 A ATOM 21 C LIG 1 6.361 -1.482 0.892 0.00 0.00 +0.258 C ATOM 22 O LIG 1 7.045 -0.529 0.562 0.00 0.00 -0.269 OA ENDBRANCH 9 12 ENDBRANCH 4 6 BRANCH 1 24 ATOM 23 C LIG 1 -3.039 2.042 0.368 0.00 0.00 +0.136 C ATOM 24 N LIG 1 -2.397 3.013 -0.512 0.00 0.00 -0.193 N ATOM 25 N LIG 1 -3.250 4.002 -0.928 0.00 0.00 -0.181 NA ATOM 26 C LIG 1 -4.377 3.826 -0.308 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -4.391 2.687 0.671 0.00 0.00 +0.087 C BRANCH 23 31 ATOM 28 C LIG 1 -3.370 -1.858 -1.464 0.00 0.00 +0.162 A ATOM 29 C LIG 1 -2.727 -1.729 -0.226 0.00 0.00 +0.162 A ATOM 30 C LIG 1 -2.634 -0.458 0.350 0.00 0.00 +0.055 A ATOM 31 C LIG 1 -3.179 0.675 -0.288 0.00 0.00 -0.021 A ATOM 32 C LIG 1 -3.827 0.510 -1.523 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -3.933 -0.753 -2.101 0.00 0.00 +0.050 A BRANCH 28 35 ATOM 34 C LIG 1 -2.329 -3.441 -2.760 0.00 0.00 +0.277 C ATOM 35 O LIG 1 -3.526 -3.080 -2.073 0.00 0.00 -0.491 OA ENDBRANCH 28 35 BRANCH 29 36 ATOM 36 O LIG 1 -2.234 -2.881 0.328 0.00 0.00 -0.491 OA ATOM 37 C LIG 1 -1.529 -2.772 1.556 0.00 0.00 +0.277 C ENDBRANCH 29 36 ENDBRANCH 23 31 BRANCH 26 38 ATOM 38 C LIG 1 -5.540 4.664 -0.494 0.00 0.00 +0.035 A ATOM 39 S LIG 1 -5.507 5.953 -1.625 0.00 0.00 -0.095 S ATOM 40 C LIG 1 -7.115 6.404 -1.269 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -7.677 5.595 -0.308 0.00 0.00 +0.008 A ATOM 42 C LIG 1 -6.769 4.590 0.138 0.00 0.00 +0.017 A ENDBRANCH 26 38 ENDBRANCH 1 24 TORSDOF 7