REMARK Name = BDB037119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.849 -0.654 -1.151 0.00 0.00 -0.181 N ATOM 2 H LIG 1 -0.438 0.249 -1.364 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.007 -1.714 -0.781 0.00 0.00 +0.263 C ATOM 4 O LIG 1 -0.268 -2.898 -0.920 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.294 -1.300 -0.186 0.00 0.00 +0.042 A ATOM 6 C LIG 1 1.477 -0.052 0.421 0.00 0.00 +0.059 A ATOM 7 C LIG 1 2.728 0.292 0.941 0.00 0.00 +0.126 A ATOM 8 C LIG 1 3.803 -0.607 0.903 0.00 0.00 +0.016 A ATOM 9 C LIG 1 3.608 -1.859 0.299 0.00 0.00 +0.010 A ATOM 10 C LIG 1 2.365 -2.201 -0.241 0.00 0.00 +0.013 A BRANCH 7 11 ATOM 11 O LIG 1 2.890 1.493 1.579 0.00 0.00 -0.495 OA ATOM 12 C LIG 1 2.840 2.583 0.656 0.00 0.00 +0.277 C ENDBRANCH 7 11 BRANCH 8 13 ATOM 13 C LIG 1 5.154 -0.240 1.469 0.00 0.00 +0.182 C BRANCH 13 14 ATOM 14 N LIG 1 6.052 0.254 0.432 0.00 0.00 -0.267 N ATOM 15 N LIG 1 6.111 1.573 0.145 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 7.041 1.651 -0.809 0.00 0.00 +0.134 A ATOM 17 C LIG 1 7.590 0.396 -1.126 0.00 0.00 +0.041 A ATOM 18 C LIG 1 6.939 -0.489 -0.301 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -2.340 -0.801 -1.877 0.00 0.00 +0.078 S ATOM 20 O LIG 1 -2.590 -2.135 -2.368 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -2.388 0.335 -2.780 0.00 0.00 -0.150 OA BRANCH 19 24 ATOM 22 C LIG 1 -5.400 0.831 0.219 0.00 0.00 -0.046 A ATOM 23 C LIG 1 -4.469 0.522 -0.782 0.00 0.00 +0.036 A ATOM 24 C LIG 1 -3.496 -0.469 -0.574 0.00 0.00 +0.150 A ATOM 25 C LIG 1 -3.462 -1.162 0.635 0.00 0.00 +0.147 A ATOM 26 C LIG 1 -4.370 -0.838 1.647 0.00 0.00 +0.048 A ATOM 27 C LIG 1 -5.336 0.148 1.439 0.00 0.00 +0.007 A BRANCH 22 29 ATOM 28 C LIG 1 -5.915 3.279 0.397 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -6.434 1.906 -0.003 0.00 0.00 +0.032 C ENDBRANCH 22 29 BRANCH 25 30 ATOM 30 O LIG 1 -2.507 -2.099 0.906 0.00 0.00 -0.493 OA ATOM 31 C LIG 1 -3.039 -3.420 0.769 0.00 0.00 +0.277 C ENDBRANCH 25 30 ENDBRANCH 19 24 ENDBRANCH 1 19 TORSDOF 8