REMARK Name = BDB028636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.675 -2.220 0.976 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.511 -2.804 0.162 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.035 -1.036 1.120 0.00 0.00 +0.188 A ATOM 4 C LIG 1 1.153 -0.675 0.322 0.00 0.00 +0.064 A ATOM 5 C LIG 1 1.519 0.565 0.810 0.00 0.00 +0.169 A ATOM 6 C LIG 1 2.584 1.323 0.326 0.00 0.00 +0.055 A ATOM 7 C LIG 1 3.324 0.767 -0.733 0.00 0.00 -0.023 A ATOM 8 C LIG 1 2.972 -0.493 -1.252 0.00 0.00 +0.006 A ATOM 9 O LIG 1 0.683 0.916 1.821 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 1.892 -1.228 -0.737 0.00 0.00 +0.015 A ATOM 11 N LIG 1 -0.250 -0.087 2.016 0.00 0.00 -0.061 NA BRANCH 7 12 ATOM 12 C LIG 1 4.497 1.525 -1.316 0.00 0.00 +0.178 C BRANCH 12 13 ATOM 13 N LIG 1 5.761 0.857 -1.038 0.00 0.00 -0.267 N ATOM 14 N LIG 1 6.359 0.116 -1.995 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 7.478 -0.316 -1.406 0.00 0.00 +0.134 A ATOM 16 C LIG 1 7.605 0.153 -0.086 0.00 0.00 +0.041 A ATOM 17 C LIG 1 6.481 0.917 0.123 0.00 0.00 +0.108 A ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 S LIG 1 -2.159 -2.509 1.687 0.00 0.00 +0.077 S ATOM 19 O LIG 1 -2.688 -3.707 1.065 0.00 0.00 -0.150 OA ATOM 20 O LIG 1 -2.002 -2.452 3.127 0.00 0.00 -0.150 OA BRANCH 18 24 ATOM 21 C LIG 1 -4.804 0.995 0.429 0.00 0.00 +0.124 A ATOM 22 C LIG 1 -4.177 0.206 -0.545 0.00 0.00 +0.093 A ATOM 23 C LIG 1 -3.363 -0.877 -0.191 0.00 0.00 +0.150 A ATOM 24 C LIG 1 -3.176 -1.149 1.169 0.00 0.00 +0.150 A ATOM 25 C LIG 1 -3.799 -0.366 2.151 0.00 0.00 +0.036 A ATOM 26 C LIG 1 -4.613 0.705 1.779 0.00 0.00 +0.048 A BRANCH 21 28 ATOM 27 C LIG 1 -6.225 2.850 0.873 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -5.567 2.014 -0.072 0.00 0.00 -0.495 OA ENDBRANCH 21 28 BRANCH 23 29 ATOM 29 O LIG 1 -2.702 -1.662 -1.097 0.00 0.00 -0.493 OA ATOM 30 C LIG 1 -3.174 -1.634 -2.441 0.00 0.00 +0.277 C ENDBRANCH 23 29 ENDBRANCH 18 24 ENDBRANCH 1 18 TORSDOF 7