REMARK Name = BDB033695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.579 -2.625 1.677 0.00 0.00 +0.131 A ATOM 2 C LIG 1 -2.053 -1.439 1.225 0.00 0.00 +0.237 A ATOM 3 N LIG 1 -0.803 -1.318 0.730 0.00 0.00 -0.178 NA ATOM 4 C LIG 1 -0.046 -2.423 0.677 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -0.481 -3.626 1.084 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -1.735 -3.702 1.581 0.00 0.00 +0.138 A ENDROOT BRANCH 1 8 ATOM 7 N LIG 1 -4.962 -2.905 2.632 0.00 0.00 -0.191 NA ATOM 8 C LIG 1 -3.895 -2.756 2.200 0.00 0.00 +0.106 C ENDBRANCH 1 8 BRANCH 4 9 ATOM 9 N LIG 1 1.241 -2.406 0.152 0.00 0.00 -0.284 N ATOM 10 H LIG 1 1.607 -3.348 0.138 0.00 0.00 +0.155 HD BRANCH 9 11 ATOM 11 C LIG 1 2.116 -1.383 -0.227 0.00 0.00 +0.034 A ATOM 12 C LIG 1 1.885 -0.026 0.037 0.00 0.00 +0.025 A ATOM 13 C LIG 1 2.773 0.962 -0.404 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.911 0.594 -1.122 0.00 0.00 +0.105 A ATOM 15 C LIG 1 4.155 -0.745 -1.420 0.00 0.00 +0.030 A ATOM 16 C LIG 1 3.259 -1.721 -0.973 0.00 0.00 +0.025 A BRANCH 14 17 ATOM 17 S LIG 1 5.029 1.849 -1.684 0.00 0.00 +0.056 S ATOM 18 O LIG 1 5.911 1.269 -2.670 0.00 0.00 -0.153 OA ATOM 19 O LIG 1 4.274 3.055 -1.925 0.00 0.00 -0.153 OA BRANCH 17 20 ATOM 20 N LIG 1 5.978 2.091 -0.315 0.00 0.00 -0.204 NA ATOM 21 H LIG 1 6.940 1.820 -0.527 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 5.622 1.619 0.515 0.00 0.00 +0.144 HD ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 4 9 BRANCH 2 23 ATOM 23 O LIG 1 -2.863 -0.321 1.266 0.00 0.00 -0.470 OA BRANCH 23 24 ATOM 24 C LIG 1 -2.266 0.875 0.749 0.00 0.00 +0.203 C ATOM 25 C LIG 1 -2.333 0.932 -0.784 0.00 0.00 +0.155 C ATOM 26 C LIG 1 -3.768 1.357 -1.100 0.00 0.00 +0.035 C ATOM 27 C LIG 1 -4.307 2.028 0.165 0.00 0.00 +0.006 C ATOM 28 C LIG 1 -3.151 2.055 1.157 0.00 0.00 +0.047 C BRANCH 25 29 ATOM 29 O LIG 1 -1.437 1.923 -1.286 0.00 0.00 -0.388 OA ATOM 30 H LIG 1 -0.545 1.532 -1.268 0.00 0.00 +0.210 HD ENDBRANCH 25 29 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 8