REMARK Name = BDB028688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.481 -2.776 0.220 0.00 0.00 +0.192 A ATOM 2 C LIG 1 0.508 -1.764 0.102 0.00 0.00 +0.106 A ATOM 3 C LIG 1 1.609 -2.455 -0.376 0.00 0.00 +0.173 A ATOM 4 C LIG 1 2.854 -1.889 -0.644 0.00 0.00 +0.055 A ATOM 5 C LIG 1 2.977 -0.507 -0.436 0.00 0.00 -0.019 A ATOM 6 C LIG 1 1.869 0.233 0.020 0.00 0.00 +0.052 A ATOM 7 O LIG 1 1.284 -3.761 -0.562 0.00 0.00 -0.353 OA ATOM 8 C LIG 1 0.632 -0.377 0.308 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -0.043 -3.957 -0.229 0.00 0.00 -0.060 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -1.804 -2.663 0.633 0.00 0.00 -0.196 N ATOM 11 H LIG 1 -2.326 -3.518 0.441 0.00 0.00 +0.175 HD BRANCH 10 12 ATOM 12 S LIG 1 -2.160 -2.225 2.225 0.00 0.00 +0.081 S ATOM 13 O LIG 1 -0.927 -1.803 2.860 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -2.932 -3.332 2.756 0.00 0.00 -0.150 OA BRANCH 12 16 ATOM 15 C LIG 1 -3.415 -0.026 3.274 0.00 0.00 +0.150 A ATOM 16 C LIG 1 -3.268 -0.837 2.129 0.00 0.00 +0.191 A ATOM 17 C LIG 1 -3.987 -0.538 0.963 0.00 0.00 +0.150 A ATOM 18 C LIG 1 -4.846 0.568 0.939 0.00 0.00 +0.048 A ATOM 19 C LIG 1 -4.969 1.387 2.056 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -4.260 1.090 3.219 0.00 0.00 +0.048 A BRANCH 15 22 ATOM 21 C LIG 1 -2.846 0.418 5.562 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -2.733 -0.394 4.402 0.00 0.00 -0.493 OA ENDBRANCH 15 22 BRANCH 17 23 ATOM 23 O LIG 1 -3.962 -1.372 -0.123 0.00 0.00 -0.493 OA ATOM 24 C LIG 1 -3.546 -0.702 -1.316 0.00 0.00 +0.277 C ENDBRANCH 17 23 ENDBRANCH 12 16 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 8 25 ATOM 25 O LIG 1 -0.463 0.355 0.698 0.00 0.00 -0.494 OA ATOM 26 C LIG 1 -0.174 1.270 1.756 0.00 0.00 +0.277 C ENDBRANCH 8 25 BRANCH 5 27 ATOM 27 C LIG 1 4.287 0.190 -0.720 0.00 0.00 +0.178 C BRANCH 27 28 ATOM 28 N LIG 1 4.204 1.025 -1.911 0.00 0.00 -0.267 N ATOM 29 N LIG 1 4.012 2.356 -1.794 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 3.997 2.785 -3.058 0.00 0.00 +0.140 A ATOM 31 C LIG 1 4.202 1.744 -3.991 0.00 0.00 +0.015 A ATOM 32 C LIG 1 4.339 0.616 -3.207 0.00 0.00 +0.114 A BRANCH 31 33 ATOM 33 C LIG 1 4.251 1.848 -5.470 0.00 0.00 +0.194 C BRANCH 33 34 ATOM 34 O LIG 1 5.392 1.188 -6.006 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 6.155 1.490 -5.484 0.00 0.00 +0.210 HD ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 27 28 ENDBRANCH 5 27 TORSDOF 10