REMARK Name = BDB052038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.139 0.063 0.928 0.00 0.00 +0.117 A ATOM 2 S LIG 1 0.754 1.735 0.989 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -0.913 1.366 0.761 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -1.068 -0.013 0.698 0.00 0.00 +0.086 A ATOM 5 N LIG 1 0.110 -0.745 0.780 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.875 2.463 0.626 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -2.670 2.567 -0.523 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -3.603 3.604 -0.663 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -3.752 4.554 0.347 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -2.961 4.453 1.495 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -2.031 3.419 1.636 0.00 0.00 +0.012 A BRANCH 9 12 ATOM 12 O LIG 1 -4.614 5.612 0.347 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -5.437 5.794 -0.792 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -4.698 5.984 -1.906 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -6.261 4.739 -0.972 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -6.201 6.894 -0.603 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -2.336 -0.714 0.530 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -3.474 -0.372 1.268 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -4.676 -1.066 1.083 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -4.769 -2.126 0.167 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -3.617 -2.473 -0.555 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -2.415 -1.780 -0.374 0.00 0.00 +0.010 A BRANCH 20 23 ATOM 23 C LIG 1 -6.034 -2.856 -0.023 0.00 0.00 -0.018 A ATOM 24 C LIG 1 -7.226 -2.174 -0.321 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -8.427 -2.866 -0.500 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -8.456 -4.253 -0.383 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.287 -4.949 -0.088 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -6.086 -4.255 0.090 0.00 0.00 +0.008 A ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 29 ATOM 29 C LIG 1 2.561 -0.395 1.073 0.00 0.00 +0.291 C BRANCH 29 30 ATOM 30 O LIG 1 3.273 0.048 -0.084 0.00 0.00 -0.485 OA BRANCH 30 36 ATOM 31 C LIG 1 7.471 -2.013 1.628 0.00 0.00 +0.047 C ATOM 32 C LIG 1 6.721 -1.160 0.641 0.00 0.00 -0.005 A ATOM 33 C LIG 1 7.394 -0.543 -0.429 0.00 0.00 +0.124 A ATOM 34 C LIG 1 6.676 0.257 -1.319 0.00 0.00 +0.049 A ATOM 35 C LIG 1 5.297 0.421 -1.163 0.00 0.00 +0.049 A ATOM 36 C LIG 1 4.618 -0.197 -0.114 0.00 0.00 +0.122 A ATOM 37 C LIG 1 5.332 -0.987 0.786 0.00 0.00 +0.052 A BRANCH 33 38 ATOM 38 O LIG 1 8.744 -0.765 -0.491 0.00 0.00 -0.481 OA BRANCH 38 39 ATOM 39 C LIG 1 9.401 -0.544 -1.727 0.00 0.00 +0.349 C BRANCH 39 40 ATOM 40 C LIG 1 9.911 0.876 -1.970 0.00 0.00 +0.343 C ATOM 41 O LIG 1 9.753 1.829 -1.223 0.00 0.00 -0.247 OA BRANCH 40 42 ATOM 42 O LIG 1 10.579 0.997 -3.147 0.00 0.00 -0.478 OA ATOM 43 H LIG 1 10.658 0.170 -3.659 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 30 36 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 12