REMARK Name = BDB054277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.621 0.277 -1.264 0.00 0.00 +0.171 A ATOM 2 C LIG 1 0.571 1.569 -1.805 0.00 0.00 +0.029 A ATOM 3 C LIG 1 -0.647 1.989 -2.390 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -0.703 3.274 -2.976 0.00 0.00 +0.012 A ATOM 5 C LIG 1 0.396 4.131 -2.950 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.584 3.723 -2.357 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.724 1.088 -2.354 0.00 0.00 +0.171 A ATOM 8 N LIG 1 -1.606 -0.146 -1.835 0.00 0.00 -0.130 NA ATOM 9 C LIG 1 1.674 2.452 -1.796 0.00 0.00 +0.012 A ATOM 10 N LIG 1 -0.437 -0.553 -1.290 0.00 0.00 -0.130 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 1.737 -0.159 -0.469 0.00 0.00 -0.173 N BRANCH 11 12 ATOM 12 S LIG 1 2.384 -1.618 -1.068 0.00 0.00 +0.076 S ATOM 13 O LIG 1 1.487 -2.704 -0.740 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 2.801 -1.385 -2.435 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 6.160 -2.112 1.446 0.00 0.00 +0.120 A ATOM 16 C LIG 1 5.139 -3.057 1.526 0.00 0.00 +0.047 A ATOM 17 C LIG 1 3.993 -2.914 0.745 0.00 0.00 +0.032 A ATOM 18 C LIG 1 3.866 -1.819 -0.113 0.00 0.00 +0.109 A ATOM 19 C LIG 1 4.887 -0.879 -0.218 0.00 0.00 +0.032 A ATOM 20 C LIG 1 6.030 -1.030 0.567 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 7.434 -3.122 3.174 0.00 0.00 +0.277 C ATOM 22 O LIG 1 7.330 -2.136 2.153 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 1.496 -0.074 0.995 0.00 0.00 +0.253 C BRANCH 23 24 ATOM 24 C LIG 1 0.804 -1.223 1.680 0.00 0.00 +0.324 C ATOM 25 O LIG 1 1.347 -2.070 2.372 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 O LIG 1 -0.525 -1.234 1.494 0.00 0.00 -0.479 OA ATOM 27 H LIG 1 -0.834 -2.087 1.867 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 1 11 BRANCH 7 28 ATOM 28 N LIG 1 -3.060 1.396 -2.766 0.00 0.00 -0.173 N BRANCH 28 29 ATOM 29 S LIG 1 -3.969 2.350 -1.681 0.00 0.00 +0.076 S ATOM 30 O LIG 1 -3.187 3.518 -1.324 0.00 0.00 -0.150 OA ATOM 31 O LIG 1 -5.284 2.521 -2.265 0.00 0.00 -0.150 OA BRANCH 29 32 ATOM 32 C LIG 1 -4.134 1.405 -0.185 0.00 0.00 +0.109 A ATOM 33 C LIG 1 -5.333 0.770 0.126 0.00 0.00 +0.032 A ATOM 34 C LIG 1 -5.448 0.065 1.329 0.00 0.00 +0.047 A ATOM 35 C LIG 1 -4.390 0.032 2.243 0.00 0.00 +0.120 A ATOM 36 C LIG 1 -3.211 0.713 1.945 0.00 0.00 +0.047 A ATOM 37 C LIG 1 -3.084 1.408 0.739 0.00 0.00 +0.032 A BRANCH 35 38 ATOM 38 O LIG 1 -4.619 -0.703 3.377 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 -3.667 -0.561 4.425 0.00 0.00 +0.277 C ENDBRANCH 35 38 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -3.804 0.336 -3.500 0.00 0.00 +0.253 C BRANCH 40 41 ATOM 41 C LIG 1 -4.514 -0.740 -2.710 0.00 0.00 +0.324 C ATOM 42 O LIG 1 -5.723 -0.787 -2.521 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 O LIG 1 -3.702 -1.675 -2.160 0.00 0.00 -0.479 OA ATOM 44 H LIG 1 -2.746 -1.458 -2.156 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 7 28 TORSDOF 14