@MOLECULE FDBD01582 52 54 0 0 0 SMALL GASTEIGER @ATOM 1 Br -0.0649 -5.0070 -1.1447 Br 1 UNK -0.0503 2 Br1 -8.8883 -1.4674 0.2919 Br 1 UNK -0.0472 3 S 5.2020 0.8230 -0.5475 S.O2 1 UNK 0.1104 4 O -0.8684 1.4171 0.4085 O.3 1 UNK -0.4724 5 O1 6.1345 0.0689 -1.3660 O.2 1 UNK -0.1381 6 O2 5.4298 2.2369 -0.3136 O.2 1 UNK -0.1381 7 O3 -3.6264 1.2493 -0.0371 O.3 1 UNK -0.4590 8 N 5.0739 0.0449 0.9853 N.3 1 UNK -0.1771 9 N1 3.6211 0.5826 -1.1958 N.pl3 1 UNK -0.1889 10 N2 2.9011 2.7235 -0.5348 N.ar 1 UNK -0.2186 11 N3 0.6649 3.1339 0.2641 N.ar 1 UNK -0.2008 12 N4 -5.4200 0.5750 1.2541 N.ar 1 UNK -0.2022 13 N5 -5.3296 0.1149 -1.1097 N.ar 1 UNK -0.2022 14 C 5.0721 -1.4339 1.0069 C.3 1 UNK 0.0185 15 C1 1.3213 0.9132 -0.3931 C.ar 1 UNK 0.0848 16 C2 2.5679 1.4252 -0.6892 C.ar 1 UNK 0.1532 17 C3 4.9414 -1.9434 2.4369 C.3 1 UNK -0.0416 18 C4 0.9940 -0.4850 -0.5706 C.ar 1 UNK -0.0094 19 C5 0.4003 1.8231 0.0851 C.ar 1 UNK 0.2276 20 C6 4.9502 -3.4632 2.5233 C.3 1 UNK -0.0641 21 C7 1.1982 -1.3873 0.4735 C.ar 1 UNK -0.0527 22 C8 0.4741 -0.9308 -1.7858 C.ar 1 UNK -0.0527 23 C9 -1.7555 2.4172 0.8942 C.3 1 UNK 0.1252 24 C10 0.8828 -2.7351 0.3023 C.ar 1 UNK -0.0472 25 C11 0.1587 -2.2787 -1.9570 C.ar 1 UNK -0.0472 26 C12 1.9163 3.5105 -0.0612 C.ar 1 UNK 0.1219 27 C13 -3.1066 1.7872 1.1729 C.3 1 UNK 0.1267 28 C14 0.3630 -3.1808 -0.9130 C.ar 1 UNK 0.0179 29 C15 -4.8410 0.6201 0.0392 C.ar 1 UNK 0.3180 30 C16 -6.6155 -0.0494 1.2923 C.ar 1 UNK 0.0483 31 C17 -6.5277 -0.4954 -0.9989 C.ar 1 UNK 0.0483 32 C18 -7.2237 -0.6090 0.1874 C.ar 1 UNK 0.0543 33 H 4.2024 0.3570 1.4136 H 1 UNK 0.1493 34 H1 3.4463 -0.1010 -1.8824 H 1 UNK 0.1763 35 H2 5.9879 -1.7939 0.5866 H 1 UNK 0.0442 36 H3 4.2407 -1.7886 0.4344 H 1 UNK 0.0442 37 H4 4.0207 -1.5828 2.8457 H 1 UNK 0.0275 38 H5 5.7865 -1.5840 2.9861 H 1 UNK 0.0275 39 H6 4.1147 -3.8560 1.9824 H 1 UNK 0.0230 40 H7 4.8840 -3.7626 3.5484 H 1 UNK 0.0230 41 H8 5.8580 -3.8393 2.0998 H 1 UNK 0.0230 42 H9 1.5827 -1.0575 1.3727 H 1 UNK 0.0624 43 H10 0.3228 -0.2633 -2.5582 H 1 UNK 0.0624 44 H11 -1.8638 3.1877 0.1597 H 1 UNK 0.0731 45 H12 -1.3627 2.8420 1.7943 H 1 UNK 0.0731 46 H13 1.0340 -3.4026 1.0747 H 1 UNK 0.0629 47 H14 -0.2258 -2.6085 -2.8561 H 1 UNK 0.0629 48 H15 2.1450 4.5088 0.0660 H 1 UNK 0.1049 49 H16 -2.9955 1.0049 1.8944 H 1 UNK 0.0732 50 H17 -3.7776 2.5270 1.5568 H 1 UNK 0.0732 51 H18 -7.1029 -0.1120 2.1998 H 1 UNK 0.0843 52 H19 -6.9478 -0.9005 -1.8500 H 1 UNK 0.0843 @BOND 1 1 28 1 2 2 32 1 3 3 5 2 4 3 6 2 5 3 8 1 6 3 9 1 7 4 19 1 8 4 23 1 9 7 27 1 10 7 29 1 11 8 14 1 12 9 16 1 13 10 16 ar 14 10 26 ar 15 11 19 ar 16 11 26 ar 17 12 29 ar 18 12 30 ar 19 13 29 ar 20 13 31 ar 21 14 17 1 22 15 16 ar 23 15 18 1 24 15 19 ar 25 17 20 1 26 18 21 ar 27 18 22 ar 28 21 24 ar 29 22 25 ar 30 23 27 1 31 24 28 ar 32 25 28 ar 33 30 32 ar 34 31 32 ar 35 8 33 1 36 9 34 1 37 14 35 1 38 14 36 1 39 17 37 1 40 17 38 1 41 20 39 1 42 20 40 1 43 20 41 1 44 21 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 24 46 1 49 25 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 30 51 1 54 31 52 1