REMARK Name = BDB047863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.734 1.110 0.093 0.00 0.00 -0.044 A ATOM 2 C LIG 1 -3.135 0.541 1.229 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -1.765 0.757 1.495 0.00 0.00 +0.003 A ATOM 4 C LIG 1 -0.889 0.332 2.542 0.00 0.00 -0.025 A ATOM 5 C LIG 1 0.352 0.865 2.265 0.00 0.00 +0.090 A ATOM 6 N LIG 1 0.270 1.579 1.094 0.00 0.00 -0.340 N ATOM 7 C LIG 1 -1.246 -0.519 3.707 0.00 0.00 +0.046 C ATOM 8 C LIG 1 -1.023 1.543 0.608 0.00 0.00 +0.050 A ATOM 9 C LIG 1 -1.606 2.122 -0.530 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -2.964 1.892 -0.771 0.00 0.00 +0.006 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -5.195 0.855 -0.198 0.00 0.00 +0.078 C BRANCH 11 12 ATOM 12 C LIG 1 -5.434 -0.489 -0.900 0.00 0.00 +0.230 C BRANCH 12 13 ATOM 13 C LIG 1 -5.222 -0.387 -2.409 0.00 0.00 +0.334 C ATOM 14 O LIG 1 -4.967 0.609 -3.068 0.00 0.00 -0.248 OA BRANCH 13 15 ATOM 15 O LIG 1 -5.336 -1.587 -3.027 0.00 0.00 -0.479 OA ATOM 16 H LIG 1 -5.229 -1.372 -3.976 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 BRANCH 12 17 ATOM 17 O LIG 1 -6.791 -0.901 -0.670 0.00 0.00 -0.365 OA BRANCH 17 19 ATOM 18 C LIG 1 -8.370 -2.150 0.609 0.00 0.00 +0.034 C ATOM 19 C LIG 1 -6.902 -1.839 0.397 0.00 0.00 +0.157 C ENDBRANCH 17 19 ENDBRANCH 12 17 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 6 20 ATOM 20 C LIG 1 1.394 2.292 0.497 0.00 0.00 +0.180 C BRANCH 20 21 ATOM 21 C LIG 1 2.383 1.356 -0.101 0.00 0.00 +0.102 A ATOM 22 C LIG 1 2.221 0.382 -1.066 0.00 0.00 +0.127 A ATOM 23 C LIG 1 1.084 -0.130 -1.851 0.00 0.00 +0.088 C ATOM 24 O LIG 1 3.437 -0.202 -1.283 0.00 0.00 -0.440 OA ATOM 25 C LIG 1 4.290 0.453 -0.435 0.00 0.00 +0.228 A ATOM 26 N LIG 1 3.711 1.396 0.283 0.00 0.00 -0.212 NA BRANCH 25 27 ATOM 27 C LIG 1 5.688 0.030 -0.447 0.00 0.00 +0.037 A ATOM 28 C LIG 1 6.145 -1.005 -1.275 0.00 0.00 +0.014 A ATOM 29 C LIG 1 7.491 -1.389 -1.266 0.00 0.00 +0.013 A ATOM 30 C LIG 1 8.411 -0.750 -0.422 0.00 0.00 +0.055 A ATOM 31 C LIG 1 7.959 0.291 0.401 0.00 0.00 +0.013 A ATOM 32 C LIG 1 6.613 0.673 0.389 0.00 0.00 +0.014 A BRANCH 30 33 ATOM 33 C LIG 1 9.867 -1.149 -0.429 0.00 0.00 +0.417 C ATOM 34 F LIG 1 10.059 -2.465 -0.726 0.00 0.00 -0.166 F ATOM 35 F LIG 1 10.590 -0.449 -1.346 0.00 0.00 -0.166 F ATOM 36 F LIG 1 10.483 -0.946 0.769 0.00 0.00 -0.166 F ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 20 21 ENDBRANCH 6 20 TORSDOF 10