REMARK Name = BDB035591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.411 0.646 0.525 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -2.014 0.422 0.542 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.416 -0.730 1.084 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -2.260 -1.701 1.630 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -3.641 -1.521 1.611 0.00 0.00 +0.123 A ATOM 6 C LIG 1 -4.208 -0.364 1.088 0.00 0.00 +0.050 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.005 -0.909 1.081 0.00 0.00 -0.263 N ATOM 8 C LIG 1 0.945 -0.038 0.536 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.816 1.016 -0.061 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.265 -0.626 0.797 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.513 -0.130 0.469 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.641 -0.885 0.829 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.467 -2.115 1.507 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.186 -2.604 1.837 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.090 -1.830 1.468 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.631 -2.075 1.681 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.000 -3.914 2.556 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.167 -4.527 2.894 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.301 -4.813 1.810 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.300 -3.769 3.715 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.032 -0.365 0.512 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.196 -0.198 -0.930 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.993 -1.090 -1.385 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.434 0.434 -1.423 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.711 -0.216 -0.845 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.836 0.957 0.150 0.00 0.00 +0.004 C ATOM 27 C LIG 1 7.788 1.738 -0.674 0.00 0.00 +0.022 C ATOM 28 C LIG 1 7.392 0.559 -2.939 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 31 ATOM 29 C LIG 1 -4.525 4.061 0.232 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -3.235 3.287 -0.102 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -4.065 1.959 -0.122 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -5.104 2.735 0.766 0.00 0.00 +0.051 C BRANCH 31 33 ATOM 33 C LIG 1 -4.683 1.566 -1.533 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -4.066 1.502 -2.753 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -2.697 1.788 -3.085 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -5.015 1.069 -3.630 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -6.141 0.854 -2.992 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -5.931 1.159 -1.669 0.00 0.00 -0.134 NA ENDBRANCH 31 33 BRANCH 29 40 ATOM 39 C LIG 1 -6.435 5.267 -0.664 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -5.170 4.668 -0.909 0.00 0.00 -0.380 OA ENDBRANCH 29 40 ENDBRANCH 1 31 BRANCH 5 41 ATOM 41 O LIG 1 -4.470 -2.472 2.147 0.00 0.00 -0.484 OA BRANCH 41 42 ATOM 42 C LIG 1 -4.674 -3.627 1.297 0.00 0.00 +0.224 C ATOM 43 C LIG 1 -5.583 -3.474 0.066 0.00 0.00 +0.206 C ATOM 44 O LIG 1 -6.335 -4.662 0.432 0.00 0.00 -0.372 OA ATOM 45 C LIG 1 -5.751 -4.618 1.760 0.00 0.00 +0.206 C ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 10