REMARK Name = BDB041581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.800 0.815 0.676 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.236 2.107 0.542 0.00 0.00 +0.017 A ATOM 3 C LIG 1 0.842 2.311 0.510 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.031 1.183 0.606 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -1.460 1.070 0.586 0.00 0.00 +0.151 C ATOM 6 N LIG 1 -1.688 -0.356 0.734 0.00 0.00 -0.248 N ATOM 7 C LIG 1 -0.497 -1.075 0.816 0.00 0.00 +0.253 C ATOM 8 O LIG 1 -0.272 -2.265 0.943 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.589 -0.086 0.738 0.00 0.00 +0.043 A ATOM 10 C LIG 1 1.954 -0.299 0.778 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.973 -0.934 0.699 0.00 0.00 +0.130 A ATOM 12 N LIG 1 -3.076 -2.272 0.673 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.282 -2.848 0.578 0.00 0.00 +0.121 A ATOM 14 C LIG 1 -5.446 -2.088 0.494 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -5.400 -0.686 0.547 0.00 0.00 -0.030 A ATOM 16 C LIG 1 -4.112 -0.133 0.671 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 -6.711 0.231 0.449 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -6.930 1.302 1.557 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -8.341 0.956 1.634 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -8.029 -0.341 1.052 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -6.947 0.736 -0.993 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -6.084 1.897 -1.367 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -6.529 3.176 -1.592 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -7.884 3.659 -1.546 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -5.424 3.922 -1.861 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -4.358 3.159 -1.813 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -4.776 1.883 -1.527 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 13 28 ATOM 28 N LIG 1 -4.395 -4.253 0.515 0.00 0.00 -0.328 N ATOM 29 H LIG 1 -5.055 -4.541 1.236 0.00 0.00 +0.147 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.096 -4.933 0.658 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -3.235 -6.435 0.418 0.00 0.00 +0.137 C BRANCH 31 32 ATOM 32 C LIG 1 -3.987 -7.082 1.499 0.00 0.00 +0.064 C ATOM 33 N LIG 1 -4.593 -7.584 2.352 0.00 0.00 -0.197 NA ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 13 28 ENDBRANCH 6 11 BRANCH 3 34 ATOM 34 C LIG 1 0.262 3.689 0.339 0.00 0.00 +0.418 C ATOM 35 F LIG 1 1.117 4.682 0.711 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -0.867 3.881 1.076 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -0.080 3.952 -0.950 0.00 0.00 -0.166 F ENDBRANCH 3 34 BRANCH 1 38 ATOM 38 C LIG 1 4.307 0.636 0.717 0.00 0.00 +0.119 C BRANCH 38 44 ATOM 39 C LIG 1 9.490 -1.871 -0.561 0.00 0.00 +0.105 C ATOM 40 N LIG 1 9.408 -0.416 -0.614 0.00 0.00 -0.300 NA ATOM 41 C LIG 1 8.334 0.081 -1.493 0.00 0.00 +0.120 C ATOM 42 C LIG 1 7.049 0.576 -0.776 0.00 0.00 +0.096 C ATOM 43 C LIG 1 6.221 -0.579 -0.174 0.00 0.00 +0.121 C ATOM 44 N LIG 1 4.795 -0.236 -0.366 0.00 0.00 -0.295 NA ATOM 45 C LIG 1 4.784 0.435 -1.672 0.00 0.00 +0.088 C ATOM 46 C LIG 1 6.075 1.240 -1.764 0.00 0.00 +0.053 C ATOM 47 O LIG 1 7.330 1.549 0.259 0.00 0.00 -0.370 OA ATOM 48 C LIG 1 8.694 1.570 0.697 0.00 0.00 +0.176 C ATOM 49 C LIG 1 9.323 0.172 0.734 0.00 0.00 +0.112 C ENDBRANCH 38 44 ENDBRANCH 1 38 TORSDOF 11