REMARK Name = BDB001260 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.413 0.909 -1.063 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.303 1.219 0.102 0.00 0.00 +0.135 A ATOM 3 C LIG 1 1.353 0.404 0.536 0.00 0.00 +0.053 A ATOM 4 C LIG 1 1.732 -0.719 -0.210 0.00 0.00 -0.007 A ATOM 5 C LIG 1 1.049 -1.003 -1.401 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -0.018 -0.201 -1.819 0.00 0.00 +0.019 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 -1.788 1.903 -1.630 0.00 0.00 -0.086 S BRANCH 7 12 ATOM 8 C LIG 1 -6.226 -1.022 -2.401 0.00 0.00 +0.048 C ATOM 9 C LIG 1 -5.194 -0.425 -1.478 0.00 0.00 -0.005 A ATOM 10 C LIG 1 -4.079 0.293 -1.989 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -3.899 0.470 -3.478 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -3.172 0.896 -1.082 0.00 0.00 +0.016 A ATOM 13 C LIG 1 -3.369 0.762 0.301 0.00 0.00 +0.019 A ATOM 14 C LIG 1 -4.434 0.019 0.797 0.00 0.00 +0.047 A ATOM 15 C LIG 1 -5.320 -0.588 -0.087 0.00 0.00 +0.125 A BRANCH 15 16 ATOM 16 O LIG 1 -6.368 -1.299 0.439 0.00 0.00 -0.481 OA BRANCH 16 17 ATOM 17 C LIG 1 -6.001 -2.658 0.662 0.00 0.00 +0.349 C BRANCH 17 18 ATOM 18 C LIG 1 -5.624 -2.987 2.106 0.00 0.00 +0.343 C ATOM 19 O LIG 1 -5.617 -2.201 3.041 0.00 0.00 -0.247 OA BRANCH 18 20 ATOM 20 O LIG 1 -5.285 -4.292 2.272 0.00 0.00 -0.478 OA ATOM 21 H LIG 1 -5.329 -4.830 1.459 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 2 22 ATOM 22 O LIG 1 -0.055 2.282 0.892 0.00 0.00 -0.486 OA BRANCH 22 23 ATOM 23 C LIG 1 0.738 3.431 0.567 0.00 0.00 +0.264 C BRANCH 23 24 ATOM 24 C LIG 1 0.204 4.622 1.323 0.00 0.00 -0.008 A ATOM 25 C LIG 1 1.060 5.454 2.050 0.00 0.00 +0.026 A ATOM 26 C LIG 1 0.522 6.552 2.705 0.00 0.00 +0.111 A ATOM 27 N LIG 1 -0.788 6.876 2.681 0.00 0.00 -0.263 NA ATOM 28 C LIG 1 -1.598 6.063 1.970 0.00 0.00 +0.111 A ATOM 29 C LIG 1 -1.156 4.945 1.281 0.00 0.00 +0.026 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 2 22 BRANCH 4 30 ATOM 30 C LIG 1 2.883 -1.585 0.238 0.00 0.00 +0.264 C BRANCH 30 31 ATOM 31 O LIG 1 4.054 -1.140 -0.441 0.00 0.00 -0.487 OA BRANCH 31 32 ATOM 32 C LIG 1 5.218 -1.808 -0.181 0.00 0.00 +0.121 A ATOM 33 C LIG 1 6.326 -1.339 -0.889 0.00 0.00 +0.046 A ATOM 34 C LIG 1 7.582 -1.928 -0.722 0.00 0.00 +0.016 A ATOM 35 C LIG 1 7.751 -2.997 0.168 0.00 0.00 +0.055 A ATOM 36 C LIG 1 6.632 -3.469 0.871 0.00 0.00 +0.016 A ATOM 37 C LIG 1 5.375 -2.877 0.701 0.00 0.00 +0.046 A BRANCH 35 38 ATOM 38 C LIG 1 9.099 -3.653 0.337 0.00 0.00 +0.417 C ATOM 39 F LIG 1 10.141 -2.804 0.115 0.00 0.00 -0.166 F ATOM 40 F LIG 1 9.277 -4.697 -0.519 0.00 0.00 -0.166 F ATOM 41 F LIG 1 9.292 -4.159 1.587 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 13