REMARK Name = BDB040329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.475 0.589 1.269 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.602 2.000 1.300 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -1.555 2.849 0.895 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.376 2.246 0.469 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.894 2.868 -0.013 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.753 1.724 -0.291 0.00 0.00 -0.263 N ATOM 7 C LIG 1 1.094 0.519 -0.027 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.462 -0.637 -0.130 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.251 0.862 0.451 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.271 0.013 0.842 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 3.089 1.879 -0.755 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.926 0.775 -0.989 0.00 0.00 +0.027 A ATOM 13 C LIG 1 5.268 0.890 -1.432 0.00 0.00 -0.036 A ATOM 14 C LIG 1 5.746 2.197 -1.626 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.938 3.312 -1.413 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.621 3.153 -0.983 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.204 -0.442 -1.661 0.00 0.00 +0.045 C ATOM 18 C LIG 1 7.292 -0.344 -2.795 0.00 0.00 +0.090 C ATOM 19 C LIG 1 6.246 -0.902 -3.783 0.00 0.00 +0.251 C ATOM 20 F LIG 1 5.531 0.031 -4.452 0.00 0.00 -0.206 F ATOM 21 F LIG 1 6.726 -1.757 -4.712 0.00 0.00 -0.206 F ATOM 22 C LIG 1 5.538 -1.546 -2.574 0.00 0.00 +0.090 C BRANCH 17 23 ATOM 23 C LIG 1 6.718 -0.891 -0.275 0.00 0.00 +0.244 C ATOM 24 F LIG 1 7.346 0.186 0.291 0.00 0.00 -0.236 F BRANCH 23 25 ATOM 25 C LIG 1 7.630 -2.073 -0.260 0.00 0.00 +0.168 A ATOM 26 N LIG 1 8.976 -2.043 0.009 0.00 0.00 -0.318 N ATOM 27 C LIG 1 9.795 -0.902 0.322 0.00 0.00 +0.151 C ATOM 28 C LIG 1 9.409 -3.331 -0.067 0.00 0.00 +0.224 A ATOM 29 N LIG 1 8.402 -4.115 -0.367 0.00 0.00 -0.138 NA ATOM 30 N LIG 1 7.282 -3.329 -0.475 0.00 0.00 -0.132 NA ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 31 ATOM 31 C LIG 1 -1.698 4.346 0.911 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -1.574 4.886 -0.333 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -2.889 4.786 1.399 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -0.736 4.945 1.668 0.00 0.00 -0.166 F ENDBRANCH 3 31 BRANCH 1 35 ATOM 35 C LIG 1 -3.624 -0.293 1.729 0.00 0.00 +0.120 C BRANCH 35 39 ATOM 36 N LIG 1 -7.291 -0.682 -0.632 0.00 0.00 -0.300 NA ATOM 37 C LIG 1 -7.376 -0.418 0.821 0.00 0.00 +0.103 C ATOM 38 C LIG 1 -6.082 -0.709 1.657 0.00 0.00 +0.074 C ATOM 39 N LIG 1 -4.904 0.015 1.067 0.00 0.00 -0.293 NA ATOM 40 C LIG 1 -4.808 -0.269 -0.387 0.00 0.00 +0.100 C ATOM 41 C LIG 1 -6.113 0.029 -1.151 0.00 0.00 +0.100 C BRANCH 38 42 ATOM 42 C LIG 1 -6.276 -0.386 3.187 0.00 0.00 +0.001 C ATOM 43 C LIG 1 -7.719 -0.139 3.648 0.00 0.00 +0.009 C ATOM 44 C LIG 1 -5.701 -1.515 4.061 0.00 0.00 +0.009 C ENDBRANCH 38 42 BRANCH 36 46 ATOM 45 C LIG 1 -7.461 -2.434 -2.402 0.00 0.00 +0.020 C ATOM 46 C LIG 1 -7.289 -2.124 -0.918 0.00 0.00 +0.081 C ENDBRANCH 36 46 ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 9