REMARK Name = BDB050903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.017 0.822 0.576 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.738 -0.438 0.353 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.692 -0.821 -0.587 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.361 -1.165 1.340 0.00 0.00 +0.242 C ATOM 5 O LIG 1 -1.317 -0.859 2.530 0.00 0.00 -0.273 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.103 -2.426 0.860 0.00 0.00 +0.200 C BRANCH 6 7 ATOM 7 O LIG 1 -2.438 -3.248 1.974 0.00 0.00 -0.383 OA ATOM 8 H LIG 1 -2.527 -2.647 2.741 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -3.372 -2.042 0.093 0.00 0.00 +0.044 C BRANCH 9 10 ATOM 10 C LIG 1 -4.243 -3.234 -0.348 0.00 0.00 -0.014 C ATOM 11 C LIG 1 -3.501 -4.174 -1.299 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -5.519 -2.720 -1.021 0.00 0.00 +0.007 C ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 13 ATOM 13 C LIG 1 1.227 0.618 1.491 0.00 0.00 +0.165 C BRANCH 13 14 ATOM 14 O LIG 1 1.877 -0.652 1.284 0.00 0.00 -0.387 OA ATOM 15 H LIG 1 1.155 -1.310 1.268 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 2.321 1.698 1.349 0.00 0.00 +0.167 C BRANCH 16 17 ATOM 17 O LIG 1 3.390 1.399 2.267 0.00 0.00 -0.388 OA ATOM 18 H LIG 1 3.329 0.443 2.465 0.00 0.00 +0.210 HD ENDBRANCH 16 17 BRANCH 16 19 ATOM 19 C LIG 1 2.910 2.006 -0.028 0.00 0.00 +0.218 C BRANCH 19 20 ATOM 20 S LIG 1 3.320 0.650 -1.120 0.00 0.00 +0.032 S ATOM 21 O LIG 1 4.231 1.160 -2.123 0.00 0.00 -0.158 OA ATOM 22 O LIG 1 2.092 -0.002 -1.525 0.00 0.00 -0.158 OA BRANCH 20 23 ATOM 23 N LIG 1 4.160 -0.440 -0.174 0.00 0.00 -0.194 NA ATOM 24 H LIG 1 3.535 -0.857 0.529 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 5.514 -0.085 0.269 0.00 0.00 +0.105 C BRANCH 25 26 ATOM 26 C LIG 1 6.112 -1.235 1.081 0.00 0.00 +0.017 C BRANCH 26 28 ATOM 27 C LIG 1 7.204 -2.455 -0.880 0.00 0.00 +0.004 C ATOM 28 C LIG 1 6.270 -2.553 0.316 0.00 0.00 -0.002 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 1 29 ATOM 29 C LIG 1 -0.931 1.956 1.098 0.00 0.00 +0.028 C BRANCH 29 30 ATOM 30 C LIG 1 -1.804 2.643 0.020 0.00 0.00 -0.009 C ATOM 31 C LIG 1 -2.820 1.698 -0.639 0.00 0.00 +0.003 C ATOM 32 C LIG 1 -3.740 2.425 -1.619 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -4.439 3.613 -0.970 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -3.432 4.568 -0.343 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -2.526 3.849 0.652 0.00 0.00 +0.003 C ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 17