REMARK Name = BDB047937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.344 1.217 -1.490 0.00 0.00 +0.096 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -1.169 -2.297 -1.563 0.00 0.00 +0.132 C ATOM 3 N LIG 1 -1.031 -0.855 -1.434 0.00 0.00 -0.301 N ATOM 4 C LIG 1 0.219 -0.291 -1.689 0.00 0.00 +0.215 C ATOM 5 O LIG 1 1.166 -0.967 -2.097 0.00 0.00 -0.276 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.123 -0.158 -0.745 0.00 0.00 +0.148 C BRANCH 6 7 ATOM 7 C LIG 1 -2.047 -0.254 0.785 0.00 0.00 +0.248 C BRANCH 7 8 ATOM 8 O LIG 1 -3.153 0.421 1.392 0.00 0.00 -0.490 OA BRANCH 8 9 ATOM 9 C LIG 1 -4.361 -0.214 1.456 0.00 0.00 +0.121 A ATOM 10 C LIG 1 -4.617 -1.545 1.127 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -5.917 -2.056 1.221 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -6.974 -1.246 1.658 0.00 0.00 -0.042 A ATOM 13 C LIG 1 -6.709 0.086 1.997 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -5.412 0.593 1.898 0.00 0.00 +0.046 A BRANCH 12 15 ATOM 15 C LIG 1 -8.379 -1.801 1.727 0.00 0.00 +0.083 C BRANCH 15 16 ATOM 16 C LIG 1 -9.165 -1.562 0.477 0.00 0.00 +0.058 A ATOM 17 C LIG 1 -9.388 -2.421 -0.528 0.00 0.00 +0.204 A ATOM 18 N LIG 1 -10.169 -1.936 -1.530 0.00 0.00 -0.287 N ATOM 19 H LIG 1 -10.441 -2.435 -2.358 0.00 0.00 +0.172 HD ATOM 20 C LIG 1 -10.619 -0.648 -1.363 0.00 0.00 +0.291 A ATOM 21 O LIG 1 -11.326 -0.020 -2.131 0.00 0.00 -0.260 OA ATOM 22 S LIG 1 -9.999 -0.047 0.176 0.00 0.00 -0.028 S BRANCH 17 23 ATOM 23 O LIG 1 -8.909 -3.689 -0.613 0.00 0.00 -0.493 OA ATOM 24 H LIG 1 -9.215 -4.058 -1.455 0.00 0.00 +0.294 HD ENDBRANCH 17 23 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 C LIG 1 1.760 1.758 -1.706 0.00 0.00 +0.009 C BRANCH 25 26 ATOM 26 C LIG 1 2.769 1.368 -0.618 0.00 0.00 +0.002 C BRANCH 26 27 ATOM 27 C LIG 1 2.497 2.039 0.736 0.00 0.00 +0.014 C BRANCH 27 28 ATOM 28 C LIG 1 3.424 1.643 1.907 0.00 0.00 +0.055 C BRANCH 28 29 ATOM 29 C LIG 1 4.920 1.498 1.575 0.00 0.00 +0.026 C BRANCH 29 30 ATOM 30 C LIG 1 5.527 2.814 1.080 0.00 0.00 +0.078 C BRANCH 30 31 ATOM 31 S LIG 1 7.328 2.683 0.838 0.00 0.00 -0.088 S BRANCH 31 32 ATOM 32 C LIG 1 7.353 2.002 -0.785 0.00 0.00 +0.190 C ATOM 33 O LIG 1 6.514 1.194 -1.165 0.00 0.00 -0.285 OA BRANCH 32 34 ATOM 34 C LIG 1 8.469 2.502 -1.672 0.00 0.00 +0.097 C BRANCH 34 35 ATOM 35 C LIG 1 8.142 3.861 -2.267 0.00 0.00 +0.129 C BRANCH 35 36 ATOM 36 C LIG 1 6.854 3.823 -3.040 0.00 0.00 +0.305 C ATOM 37 O LIG 1 5.769 4.197 -2.630 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 6.999 3.290 -4.266 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 6.097 3.304 -4.651 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 S LIG 1 2.860 0.214 2.912 0.00 0.00 -0.085 S BRANCH 40 41 ATOM 41 C LIG 1 2.335 -0.939 1.699 0.00 0.00 +0.190 C ATOM 42 O LIG 1 1.181 -0.919 1.284 0.00 0.00 -0.285 OA BRANCH 41 43 ATOM 43 C LIG 1 3.394 -1.911 1.220 0.00 0.00 +0.097 C BRANCH 43 44 ATOM 44 C LIG 1 2.773 -3.074 0.455 0.00 0.00 +0.129 C BRANCH 44 45 ATOM 45 C LIG 1 2.085 -4.036 1.394 0.00 0.00 +0.305 C ATOM 46 O LIG 1 2.138 -3.985 2.610 0.00 0.00 -0.251 OA BRANCH 45 47 ATOM 47 O LIG 1 1.423 -5.014 0.740 0.00 0.00 -0.481 OA ATOM 48 H LIG 1 1.463 -4.923 -0.234 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 26