REMARK Name = BDB037211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.457 0.766 1.262 0.00 0.00 -0.180 N ATOM 2 H LIG 1 1.053 0.036 1.646 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 0.630 1.100 -0.086 0.00 0.00 +0.281 C ATOM 4 O LIG 1 -0.129 1.807 -0.729 0.00 0.00 -0.267 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.847 0.467 -0.683 0.00 0.00 +0.131 A ATOM 6 N LIG 1 2.555 -0.362 0.137 0.00 0.00 -0.208 NA ATOM 7 C LIG 1 3.654 -0.942 -0.392 0.00 0.00 +0.220 A ATOM 8 C LIG 1 4.074 -0.757 -1.708 0.00 0.00 +0.035 A ATOM 9 C LIG 1 3.318 0.104 -2.517 0.00 0.00 +0.013 A ATOM 10 C LIG 1 2.186 0.727 -2.002 0.00 0.00 +0.033 A BRANCH 7 11 ATOM 11 O LIG 1 4.410 -1.783 0.400 0.00 0.00 -0.479 OA ATOM 12 C LIG 1 3.961 -1.856 1.751 0.00 0.00 +0.279 C ENDBRANCH 7 11 BRANCH 8 13 ATOM 13 C LIG 1 5.315 -1.414 -2.246 0.00 0.00 +0.184 C BRANCH 13 14 ATOM 14 N LIG 1 6.459 -0.518 -2.162 0.00 0.00 -0.267 N ATOM 15 N LIG 1 6.760 0.291 -3.200 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 7.847 0.947 -2.785 0.00 0.00 +0.134 A ATOM 17 C LIG 1 8.250 0.555 -1.496 0.00 0.00 +0.041 A ATOM 18 C LIG 1 7.336 -0.400 -1.119 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -0.853 1.150 2.201 0.00 0.00 +0.082 S ATOM 20 O LIG 1 -0.757 0.300 3.373 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -0.843 2.589 2.347 0.00 0.00 -0.150 OA BRANCH 19 24 ATOM 22 C LIG 1 -4.534 0.866 0.424 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -3.388 1.391 1.069 0.00 0.00 +0.157 A ATOM 24 C LIG 1 -2.256 0.589 1.273 0.00 0.00 +0.192 A ATOM 25 C LIG 1 -2.258 -0.727 0.792 0.00 0.00 +0.154 A ATOM 26 C LIG 1 -3.351 -1.224 0.075 0.00 0.00 +0.093 A ATOM 27 C LIG 1 -4.496 -0.446 -0.094 0.00 0.00 +0.130 A BRANCH 22 29 ATOM 28 C LIG 1 -6.765 1.312 1.499 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -5.826 1.662 0.352 0.00 0.00 +0.039 C ENDBRANCH 22 29 BRANCH 23 30 ATOM 30 O LIG 1 -3.463 2.661 1.580 0.00 0.00 -0.493 OA ATOM 31 C LIG 1 -3.012 3.625 0.621 0.00 0.00 +0.277 C ENDBRANCH 23 30 BRANCH 25 32 ATOM 32 O LIG 1 -1.163 -1.540 0.957 0.00 0.00 -0.493 OA ATOM 33 C LIG 1 -1.447 -2.605 1.871 0.00 0.00 +0.277 C ENDBRANCH 25 32 BRANCH 27 34 ATOM 34 O LIG 1 -5.632 -0.873 -0.733 0.00 0.00 -0.495 OA ATOM 35 C LIG 1 -5.642 -2.192 -1.263 0.00 0.00 +0.277 C ENDBRANCH 27 34 ENDBRANCH 19 24 ENDBRANCH 1 19 TORSDOF 10