REMARK Name = BDB044413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.722 -2.571 -2.063 0.00 0.00 +0.156 C ATOM 2 C LIG 1 0.906 -4.053 -2.353 0.00 0.00 +0.038 C ENDROOT BRANCH 1 5 ATOM 3 N LIG 1 -1.513 -1.833 -1.392 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.478 -1.364 -2.290 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -0.324 -2.383 -0.951 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -0.091 -2.672 0.221 0.00 0.00 -0.274 OA BRANCH 3 7 ATOM 7 C LIG 1 -2.517 -1.286 -0.472 0.00 0.00 +0.102 C BRANCH 7 8 ATOM 8 C LIG 1 -1.919 -0.075 0.307 0.00 0.00 +0.136 C BRANCH 8 9 ATOM 9 O LIG 1 -1.399 0.864 -0.650 0.00 0.00 -0.390 OA ATOM 10 H LIG 1 -0.543 0.507 -0.979 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 -2.946 0.694 1.144 0.00 0.00 +0.056 C BRANCH 11 12 ATOM 12 C LIG 1 -2.304 1.884 1.853 0.00 0.00 +0.168 C BRANCH 12 13 ATOM 13 S LIG 1 -3.479 2.869 2.767 0.00 0.00 -0.031 S ATOM 14 O LIG 1 -2.748 3.962 3.382 0.00 0.00 -0.174 OA ATOM 15 O LIG 1 -4.261 1.966 3.593 0.00 0.00 -0.174 OA BRANCH 13 17 ATOM 16 C LIG 1 -3.882 4.391 0.492 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.586 3.571 1.552 0.00 0.00 +0.162 C ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 18 ATOM 18 C LIG 1 -3.185 -2.355 0.424 0.00 0.00 +0.028 C BRANCH 18 19 ATOM 19 C LIG 1 -3.988 -3.425 -0.364 0.00 0.00 -0.009 C ATOM 20 C LIG 1 -3.116 -4.609 -0.839 0.00 0.00 +0.003 C ATOM 21 C LIG 1 -3.399 -5.930 -0.119 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -3.599 -5.715 1.374 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -4.760 -4.767 1.672 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -5.181 -3.930 0.465 0.00 0.00 +0.003 C ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 3 7 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 N LIG 1 1.972 -1.955 -1.632 0.00 0.00 -0.303 N ATOM 26 H LIG 1 2.565 -2.500 -1.018 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 2.052 -0.577 -1.551 0.00 0.00 +0.234 C ATOM 28 O LIG 1 1.087 0.143 -1.821 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 3.426 -0.018 -1.133 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 N LIG 1 3.445 1.409 -1.412 0.00 0.00 -0.269 N ATOM 31 H LIG 1 2.572 1.923 -1.395 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 4.589 2.118 -1.573 0.00 0.00 +0.401 C ATOM 33 O LIG 1 5.709 1.635 -1.555 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 4.277 3.422 -1.730 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 5.318 4.419 -1.895 0.00 0.00 +0.107 C ATOM 36 C LIG 1 6.114 4.182 -3.183 0.00 0.00 +0.055 C ATOM 37 C LIG 1 6.227 4.486 -0.664 0.00 0.00 +0.055 C ATOM 38 C LIG 1 4.565 5.752 -2.021 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 3.815 -0.362 0.315 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 2.930 0.233 1.387 0.00 0.00 -0.045 A ATOM 41 C LIG 1 1.926 -0.534 1.992 0.00 0.00 +0.004 A ATOM 42 C LIG 1 1.129 0.011 3.000 0.00 0.00 +0.000 A ATOM 43 C LIG 1 1.320 1.328 3.409 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.312 2.102 2.813 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.116 1.556 1.812 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 1 25 TORSDOF 17