REMARK Name = BDB054437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.363 1.079 0.891 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.366 0.170 0.532 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -0.752 0.589 -0.212 0.00 0.00 -0.040 A ATOM 4 C LIG 1 -0.858 1.933 -0.591 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.139 2.841 -0.242 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.244 2.412 0.493 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.490 0.805 1.613 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 2.662 -0.500 2.166 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 3.322 -1.469 1.183 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 6.128 -1.395 3.075 0.00 0.00 +0.088 C ATOM 11 C LIG 1 5.854 -1.108 1.658 0.00 0.00 +0.126 A ATOM 12 C LIG 1 4.733 -1.119 0.855 0.00 0.00 +0.086 A ATOM 13 N LIG 1 5.089 -0.771 -0.429 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 6.385 -0.532 -0.359 0.00 0.00 +0.228 A ATOM 15 O LIG 1 6.918 -0.726 0.890 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 7.304 -0.106 -1.412 0.00 0.00 +0.037 A ATOM 17 C LIG 1 6.813 0.125 -2.706 0.00 0.00 +0.013 A ATOM 18 C LIG 1 7.667 0.532 -3.735 0.00 0.00 +0.001 A ATOM 19 C LIG 1 9.025 0.714 -3.481 0.00 0.00 +0.000 A ATOM 20 C LIG 1 9.529 0.489 -2.202 0.00 0.00 +0.001 A ATOM 21 C LIG 1 8.674 0.082 -1.174 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -1.836 -0.397 -0.586 0.00 0.00 +0.068 C BRANCH 22 23 ATOM 23 C LIG 1 -3.092 -0.248 0.241 0.00 0.00 -0.038 C ATOM 24 C LIG 1 -3.019 -0.527 1.729 0.00 0.00 +0.126 C ATOM 25 C LIG 1 -4.202 0.094 2.492 0.00 0.00 +0.038 C ATOM 26 C LIG 1 -5.547 -0.119 1.788 0.00 0.00 +0.114 C ATOM 27 N LIG 1 -5.449 0.265 0.377 0.00 0.00 -0.276 N ATOM 28 C LIG 1 -4.259 0.124 -0.313 0.00 0.00 +0.078 C BRANCH 27 29 ATOM 29 C LIG 1 -6.687 0.487 -0.263 0.00 0.00 +0.222 A ATOM 30 N LIG 1 -6.698 0.757 -1.583 0.00 0.00 -0.210 NA ATOM 31 C LIG 1 -7.886 0.975 -2.205 0.00 0.00 +0.149 A ATOM 32 C LIG 1 -9.083 0.922 -1.521 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -8.992 0.643 -0.183 0.00 0.00 +0.116 A ATOM 34 N LIG 1 -7.827 0.428 0.451 0.00 0.00 -0.222 NA BRANCH 31 35 ATOM 35 C LIG 1 -7.902 1.269 -3.694 0.00 0.00 +0.434 C ATOM 36 F LIG 1 -6.671 1.449 -4.249 0.00 0.00 -0.164 F ATOM 37 F LIG 1 -8.611 2.398 -3.992 0.00 0.00 -0.164 F ATOM 38 F LIG 1 -8.495 0.271 -4.413 0.00 0.00 -0.164 F ENDBRANCH 31 35 ENDBRANCH 27 29 BRANCH 24 39 ATOM 39 C LIG 1 -2.960 -2.026 1.980 0.00 0.00 +0.312 C ATOM 40 O LIG 1 -3.892 -2.778 2.212 0.00 0.00 -0.250 OA BRANCH 39 41 ATOM 41 O LIG 1 -1.703 -2.520 1.922 0.00 0.00 -0.480 OA ATOM 42 H LIG 1 -1.833 -3.480 2.076 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 24 39 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 11