REMARK Name = BDB060169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.308 0.987 1.854 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.698 0.977 0.584 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -1.188 1.526 -0.591 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -0.447 1.407 -1.768 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.789 0.752 -1.764 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.313 0.227 -0.580 0.00 0.00 +0.057 A ATOM 7 C LIG 1 0.571 0.372 0.590 0.00 0.00 -0.002 A ATOM 8 C LIG 1 0.927 0.031 1.998 0.00 0.00 +0.058 C ATOM 9 C LIG 1 -0.444 0.106 2.673 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.775 0.765 2.014 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 -3.827 4.458 1.610 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -3.050 3.305 1.779 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -3.623 2.020 1.796 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -5.024 1.932 1.710 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.805 3.076 1.540 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -5.208 4.336 1.478 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 -3.856 6.830 1.435 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -3.116 5.627 1.593 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 -3.242 -0.510 1.248 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -3.713 -0.332 -0.065 0.00 0.00 -0.184 N ATOM 21 H LIG 1 -3.864 0.596 -0.450 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 -3.175 -1.626 1.757 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -3.981 -1.551 -1.152 0.00 0.00 +0.077 S ATOM 24 O LIG 1 -4.580 -0.930 -2.314 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -2.755 -2.312 -1.278 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.208 -2.563 -0.409 0.00 0.00 +0.144 A ATOM 27 C LIG 1 -6.379 -1.981 0.059 0.00 0.00 +0.150 A ATOM 28 F LIG 1 -6.583 -0.660 -0.035 0.00 0.00 -0.203 F ATOM 29 C LIG 1 -7.361 -2.766 0.659 0.00 0.00 +0.040 A ATOM 30 C LIG 1 -7.165 -4.142 0.788 0.00 0.00 +0.003 A ATOM 31 C LIG 1 -5.988 -4.729 0.318 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -5.004 -3.941 -0.283 0.00 0.00 +0.032 A ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 33 ATOM 33 N LIG 1 2.593 -0.445 -0.665 0.00 0.00 -0.192 N BRANCH 33 34 ATOM 34 S LIG 1 3.902 0.482 0.002 0.00 0.00 +0.076 S ATOM 35 O LIG 1 3.913 0.244 1.431 0.00 0.00 -0.150 OA ATOM 36 O LIG 1 3.815 1.837 -0.500 0.00 0.00 -0.150 OA BRANCH 34 37 ATOM 37 C LIG 1 5.354 -0.283 -0.757 0.00 0.00 +0.115 A ATOM 38 C LIG 1 6.234 -1.103 -0.006 0.00 0.00 -0.023 A ATOM 39 C LIG 1 6.101 -1.391 1.466 0.00 0.00 +0.046 C ATOM 40 C LIG 1 7.339 -1.688 -0.656 0.00 0.00 +0.008 A ATOM 41 C LIG 1 7.592 -1.474 -2.011 0.00 0.00 -0.050 A ATOM 42 C LIG 1 8.787 -2.092 -2.676 0.00 0.00 +0.044 C ATOM 43 C LIG 1 6.745 -0.630 -2.729 0.00 0.00 +0.008 A ATOM 44 C LIG 1 5.622 -0.032 -2.130 0.00 0.00 -0.023 A ATOM 45 C LIG 1 4.808 0.889 -3.001 0.00 0.00 +0.046 C ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 2.571 -1.887 -0.241 0.00 0.00 +0.251 C BRANCH 46 47 ATOM 47 C LIG 1 3.212 -2.758 -1.299 0.00 0.00 +0.324 C ATOM 48 O LIG 1 3.726 -3.844 -1.075 0.00 0.00 -0.249 OA BRANCH 47 49 ATOM 49 O LIG 1 3.105 -2.243 -2.548 0.00 0.00 -0.479 OA ATOM 50 H LIG 1 2.669 -1.365 -2.499 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 6 33 TORSDOF 12