REMARK Name = BDB047155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.423 0.800 -0.269 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.399 -0.598 -0.059 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.197 -1.304 -0.146 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.010 -0.646 -0.444 0.00 0.00 -0.016 A ATOM 5 C LIG 1 0.974 0.743 -0.650 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.224 1.458 -0.563 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.212 4.636 0.097 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -4.025 4.132 -0.588 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -2.890 3.940 0.340 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -2.715 2.506 0.892 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -2.667 1.477 -0.178 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.122 1.960 -1.508 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.340 2.891 -1.333 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.279 -1.392 -0.542 0.00 0.00 -0.018 A ATOM 15 C LIG 1 3.433 -0.953 0.132 0.00 0.00 +0.013 A ATOM 16 C LIG 1 4.654 -1.645 0.036 0.00 0.00 -0.033 A ATOM 17 C LIG 1 4.711 -2.811 -0.736 0.00 0.00 +0.005 A ATOM 18 C LIG 1 3.579 -3.265 -1.409 0.00 0.00 +0.001 A ATOM 19 C LIG 1 2.376 -2.561 -1.313 0.00 0.00 +0.008 A BRANCH 16 20 ATOM 20 C LIG 1 5.874 -1.160 0.791 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 N LIG 1 6.181 0.260 0.553 0.00 0.00 -0.294 NA ATOM 22 C LIG 1 7.150 0.749 1.556 0.00 0.00 +0.113 C ATOM 23 C LIG 1 7.898 1.996 1.064 0.00 0.00 +0.175 C ATOM 24 O LIG 1 8.712 1.729 -0.087 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 8.195 0.674 -0.909 0.00 0.00 +0.175 C ATOM 26 C LIG 1 6.668 0.525 -0.818 0.00 0.00 +0.113 C ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 4 14 BRANCH 2 27 ATOM 27 N LIG 1 -2.647 -1.185 0.246 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -3.388 -0.486 0.274 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -2.923 -2.499 0.521 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -2.143 -3.442 0.549 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -4.356 -2.721 0.869 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -5.460 -2.588 -0.075 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -6.717 -2.836 0.346 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -6.983 -3.234 1.751 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -8.122 -3.442 2.145 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -5.877 -3.348 2.556 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -6.054 -3.640 3.511 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -4.593 -3.108 2.133 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -5.162 -2.213 -1.492 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -4.187 -2.972 -2.045 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -4.775 -0.916 -1.586 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -6.252 -2.339 -2.296 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 7