REMARK Name = BDB060548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.889 1.053 2.602 0.00 0.00 +0.150 C ATOM 2 N LIG 1 0.559 0.227 1.465 0.00 0.00 -0.328 N ATOM 3 C LIG 1 -0.487 0.434 0.596 0.00 0.00 +0.072 A ATOM 4 C LIG 1 -0.394 -0.623 -0.306 0.00 0.00 +0.090 A ATOM 5 C LIG 1 -1.323 -0.729 -1.352 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -2.330 0.238 -1.464 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -2.414 1.282 -0.538 0.00 0.00 +0.131 A ATOM 8 N LIG 1 0.668 -1.432 -0.003 0.00 0.00 -0.229 NA ATOM 9 C LIG 1 -1.485 1.414 0.503 0.00 0.00 +0.074 A ATOM 10 C LIG 1 1.246 -0.901 1.060 0.00 0.00 +0.148 A ENDROOT BRANCH 7 11 ATOM 11 O LIG 1 -3.368 2.276 -0.632 0.00 0.00 -0.456 OA BRANCH 11 12 ATOM 12 C LIG 1 -4.665 1.882 -0.875 0.00 0.00 +0.129 A ATOM 13 C LIG 1 -5.306 0.897 -0.110 0.00 0.00 +0.054 A ATOM 14 C LIG 1 -6.642 0.521 -0.358 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -7.300 1.202 -1.405 0.00 0.00 +0.121 A ATOM 16 C LIG 1 -6.672 2.208 -2.150 0.00 0.00 +0.049 A ATOM 17 C LIG 1 -5.352 2.554 -1.879 0.00 0.00 +0.050 A BRANCH 14 18 ATOM 18 C LIG 1 -7.330 -0.583 0.476 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -7.722 -1.771 -0.430 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -8.587 -0.026 1.183 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -6.430 -1.167 1.596 0.00 0.00 +0.015 C ENDBRANCH 14 18 BRANCH 15 22 ATOM 22 O LIG 1 -8.593 0.883 -1.715 0.00 0.00 -0.506 OA ATOM 23 H LIG 1 -8.887 1.425 -2.465 0.00 0.00 +0.292 HD ENDBRANCH 15 22 ENDBRANCH 11 12 ENDBRANCH 7 11 BRANCH 10 24 ATOM 24 C LIG 1 2.471 -1.405 1.762 0.00 0.00 +0.303 C BRANCH 24 25 ATOM 25 O LIG 1 3.182 -2.321 0.918 0.00 0.00 -0.484 OA BRANCH 25 26 ATOM 26 C LIG 1 4.297 -1.782 0.337 0.00 0.00 +0.121 A ATOM 27 C LIG 1 4.262 -0.631 -0.450 0.00 0.00 +0.046 A ATOM 28 C LIG 1 5.436 -0.154 -1.038 0.00 0.00 +0.007 A ATOM 29 C LIG 1 6.650 -0.837 -0.862 0.00 0.00 -0.046 A ATOM 30 C LIG 1 6.666 -2.008 -0.091 0.00 0.00 +0.007 A ATOM 31 C LIG 1 5.492 -2.482 0.497 0.00 0.00 +0.046 A BRANCH 29 32 ATOM 32 C LIG 1 7.918 -0.311 -1.498 0.00 0.00 +0.059 C BRANCH 32 33 ATOM 33 C LIG 1 8.616 0.730 -0.618 0.00 0.00 +0.146 C ATOM 34 C LIG 1 9.640 0.110 0.321 0.00 0.00 +0.234 C ATOM 35 O LIG 1 9.471 -0.886 1.014 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 10.813 0.803 0.320 0.00 0.00 -0.246 N ATOM 37 H LIG 1 11.594 0.476 0.872 0.00 0.00 +0.158 HD ATOM 38 C LIG 1 11.036 1.682 -0.685 0.00 0.00 +0.279 C ATOM 39 O LIG 1 12.101 2.220 -0.932 0.00 0.00 -0.263 OA ATOM 40 S LIG 1 9.590 1.904 -1.634 0.00 0.00 -0.054 S ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 10 24 TORSDOF 9