REMARK Name = BDB044118 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.036 0.309 -1.097 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.166 -0.078 0.111 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.183 -0.154 -0.151 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.548 0.264 -1.003 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.649 -0.399 1.198 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.159 -0.557 0.860 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.652 0.651 1.716 0.00 0.00 +0.144 C BRANCH 7 8 ATOM 8 O LIG 1 3.817 0.299 2.471 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 3.945 0.983 3.153 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 2.859 1.996 0.988 0.00 0.00 +0.102 C BRANCH 10 11 ATOM 11 S LIG 1 3.970 2.003 -0.461 0.00 0.00 -0.155 S BRANCH 11 12 ATOM 12 C LIG 1 5.607 2.066 0.371 0.00 0.00 +0.047 C ATOM 13 C LIG 1 6.358 3.312 -0.121 0.00 0.00 +0.014 C ATOM 14 C LIG 1 7.782 3.368 0.436 0.00 0.00 +0.001 C ATOM 15 C LIG 1 8.555 2.092 0.124 0.00 0.00 +0.000 C ATOM 16 C LIG 1 7.814 0.859 0.634 0.00 0.00 +0.001 C ATOM 17 C LIG 1 6.394 0.785 0.073 0.00 0.00 +0.014 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 3.272 -1.416 0.219 0.00 0.00 +0.028 C BRANCH 18 19 ATOM 19 C LIG 1 2.764 -2.721 -0.445 0.00 0.00 -0.009 C ATOM 20 C LIG 1 3.873 -3.302 -1.349 0.00 0.00 +0.003 C ATOM 21 C LIG 1 3.602 -4.761 -1.696 0.00 0.00 +0.000 C ATOM 22 C LIG 1 3.587 -5.647 -0.450 0.00 0.00 +0.000 C ATOM 23 C LIG 1 3.241 -4.885 0.829 0.00 0.00 +0.000 C ATOM 24 C LIG 1 2.243 -3.760 0.573 0.00 0.00 +0.003 C ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 27 ATOM 25 O LIG 1 -2.774 1.970 -2.527 0.00 0.00 -0.275 OA ATOM 26 C LIG 1 -3.162 1.516 -1.454 0.00 0.00 +0.217 C ATOM 27 N LIG 1 -2.344 0.769 -0.642 0.00 0.00 -0.303 N ATOM 28 H LIG 1 -2.751 0.279 0.151 0.00 0.00 +0.149 HD BRANCH 26 29 ATOM 29 C LIG 1 -4.577 1.714 -0.914 0.00 0.00 +0.084 C BRANCH 29 30 ATOM 30 C LIG 1 -5.452 2.363 -2.007 0.00 0.00 +0.048 C BRANCH 30 31 ATOM 31 C LIG 1 -6.932 2.302 -1.702 0.00 0.00 -0.047 A ATOM 32 C LIG 1 -7.646 3.467 -1.389 0.00 0.00 +0.003 A ATOM 33 C LIG 1 -9.011 3.404 -1.097 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -9.675 2.179 -1.118 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.977 1.015 -1.437 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.613 1.076 -1.728 0.00 0.00 +0.003 A ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 -4.543 2.571 0.371 0.00 0.00 +0.048 C BRANCH 37 38 ATOM 38 C LIG 1 -4.501 1.736 1.633 0.00 0.00 -0.047 A ATOM 39 C LIG 1 -3.342 1.677 2.418 0.00 0.00 +0.003 A ATOM 40 C LIG 1 -3.302 0.873 3.559 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.423 0.133 3.933 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.585 0.197 3.168 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.626 0.996 2.025 0.00 0.00 +0.003 A ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 26 29 ENDBRANCH 1 27 BRANCH 1 44 ATOM 44 C LIG 1 -1.136 -0.879 -2.076 0.00 0.00 +0.086 C BRANCH 44 45 ATOM 45 C LIG 1 -2.017 -2.004 -1.617 0.00 0.00 +0.038 A ATOM 46 N LIG 1 -1.956 -2.592 -0.374 0.00 0.00 -0.348 N ATOM 47 H LIG 1 -1.348 -2.334 0.396 0.00 0.00 +0.166 HD ATOM 48 C LIG 1 -2.926 -3.552 -0.323 0.00 0.00 +0.196 A ATOM 49 N LIG 1 -3.582 -3.635 -1.457 0.00 0.00 -0.244 NA ATOM 50 C LIG 1 -3.025 -2.684 -2.270 0.00 0.00 +0.133 A ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 17