REMARK Name = BDB046357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.026 0.993 0.214 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.026 0.543 -0.637 0.00 0.00 -0.492 OA BRANCH 2 4 ATOM 3 C LIG 1 -3.319 0.344 -1.128 0.00 0.00 -0.002 A ATOM 4 C LIG 1 -2.313 0.854 -0.284 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -2.669 1.634 0.822 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -4.013 1.894 1.102 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -5.009 1.368 0.286 0.00 0.00 +0.129 A ATOM 8 C LIG 1 -4.667 0.617 -0.839 0.00 0.00 +0.053 A BRANCH 3 9 ATOM 9 C LIG 1 -2.986 -0.506 -2.336 0.00 0.00 +0.038 C BRANCH 9 11 ATOM 10 C LIG 1 -3.821 -2.748 -1.447 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -2.639 -1.958 -1.992 0.00 0.00 +0.001 C ENDBRANCH 9 11 ENDBRANCH 3 9 BRANCH 7 12 ATOM 12 O LIG 1 -6.311 1.678 0.605 0.00 0.00 -0.456 OA BRANCH 12 13 ATOM 13 C LIG 1 -7.226 0.650 0.597 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -8.469 0.917 0.015 0.00 0.00 +0.049 A ATOM 15 C LIG 1 -9.454 -0.070 0.000 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -9.193 -1.308 0.579 0.00 0.00 +0.124 A ATOM 17 F LIG 1 -10.141 -2.254 0.565 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -7.967 -1.576 1.180 0.00 0.00 +0.042 A ATOM 19 C LIG 1 -6.979 -0.590 1.198 0.00 0.00 +0.049 A ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 1.339 0.482 -0.363 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 C LIG 1 2.530 0.908 0.485 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 O LIG 1 3.711 0.391 -0.128 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 4.907 0.695 0.461 0.00 0.00 +0.121 A ATOM 24 C LIG 1 6.030 0.223 -0.228 0.00 0.00 +0.054 A ATOM 25 C LIG 1 7.324 0.455 0.258 0.00 0.00 -0.003 A ATOM 26 C LIG 1 7.483 1.169 1.452 0.00 0.00 +0.009 A ATOM 27 C LIG 1 6.366 1.641 2.142 0.00 0.00 +0.004 A ATOM 28 C LIG 1 5.081 1.404 1.649 0.00 0.00 +0.045 A BRANCH 25 29 ATOM 29 C LIG 1 8.489 -0.058 -0.451 0.00 0.00 +0.084 A ATOM 30 C LIG 1 9.365 -0.993 -0.050 0.00 0.00 +0.208 A ATOM 31 N LIG 1 10.362 -1.235 -0.941 0.00 0.00 -0.287 N ATOM 32 H LIG 1 11.087 -1.915 -0.772 0.00 0.00 +0.172 HD ATOM 33 C LIG 1 10.323 -0.503 -2.100 0.00 0.00 +0.291 A ATOM 34 O LIG 1 11.108 -0.555 -3.031 0.00 0.00 -0.260 OA ATOM 35 S LIG 1 8.908 0.562 -2.024 0.00 0.00 -0.023 S BRANCH 30 36 ATOM 36 O LIG 1 9.374 -1.714 1.101 0.00 0.00 -0.493 OA ATOM 37 H LIG 1 8.566 -1.493 1.597 0.00 0.00 +0.294 HD ENDBRANCH 30 36 ENDBRANCH 25 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12