@MOLECULE FDBD00315 58 61 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.0795 1.7596 0.9147 S.3 1 UNK -0.1309 2 S1 -5.8244 3.7875 -0.3641 S.2 1 UNK -0.0604 3 O 0.2019 -1.0824 -2.6603 O.2 1 UNK -0.2731 4 O1 2.4749 -2.8099 -0.7152 O.co2 1 UNK -0.5433 5 O2 3.8752 -1.7186 -2.1580 O.co2 1 UNK -0.5433 6 O3 -2.7745 0.1004 -2.4087 O.2 1 UNK -0.2683 7 O4 -2.8350 -1.5546 0.2130 O.2 1 UNK -0.3812 8 O5 -2.0964 -4.8365 1.4282 O.co2 1 UNK -0.5457 9 O6 -1.0957 -3.4930 -0.0923 O.co2 1 UNK -0.5457 10 N 1.5205 0.1589 -1.1535 N.am 1 UNK -0.2532 11 N1 -1.3838 1.0695 -0.7848 N.am 1 UNK -0.2963 12 N2 5.6377 0.3798 0.9514 N.ar 1 UNK -0.1998 13 N3 -3.8033 -0.5793 0.4889 N.2 1 UNK -0.0767 14 N4 -5.6123 1.5079 0.8362 N.ar 1 UNK -0.2233 15 N5 -7.3899 2.8764 1.5830 N.pl3 1 UNK -0.3375 16 C 1.1586 1.5354 -0.8767 C.3 1 UNK 0.1041 17 C1 -0.1754 1.2254 -1.5931 C.3 1 UNK 0.1286 18 C2 0.4929 -0.1266 -1.9802 C.2 1 UNK 0.2438 19 C3 2.6051 -0.4678 -0.6310 C.2 1 UNK 0.0658 20 C4 3.2771 0.0579 0.4190 C.2 1 UNK 0.0277 21 C5 2.8343 1.3179 1.1587 C.3 1 UNK 0.0246 22 C6 4.5059 -0.5546 1.0497 C.3 1 UNK 0.1747 23 C7 3.0291 -1.8041 -1.2302 C.2 1 UNK 0.0861 24 C8 -2.5528 0.5223 -1.2851 C.2 1 UNK 0.2684 25 C9 -3.6613 0.4682 -0.2660 C.2 1 UNK 0.1898 26 C10 6.4320 0.3209 -0.1263 C.ar 1 UNK 0.1715 27 C11 5.8376 1.2590 1.9426 C.ar 1 UNK 0.1715 28 C12 -4.6038 1.5802 -0.1050 C.ar 1 UNK 0.1067 29 C13 7.5070 1.1901 -0.2459 C.ar 1 UNK 0.0021 30 C14 6.8976 2.1520 1.8769 C.ar 1 UNK 0.0021 31 C15 7.7386 2.1135 0.7690 C.ar 1 UNK -0.0506 32 C16 -3.0619 -2.6576 1.0766 C.3 1 UNK 0.1718 33 C17 -4.5581 2.7388 -0.8515 C.ar 1 UNK 0.0067 34 C18 -2.9187 -2.1690 2.5150 C.3 1 UNK -0.0172 35 C19 -4.4557 -3.2063 0.7862 C.3 1 UNK -0.0172 36 C20 -1.9848 -3.6773 0.7304 C.2 1 UNK 0.0871 37 C21 -6.3179 2.6160 0.7887 C.ar 1 UNK 0.1562 38 H -1.3653 1.3659 0.1538 H 1 UNK 0.1499 39 H1 -7.8733 3.7293 1.4934 H 1 UNK 0.1442 40 H2 -7.6828 2.2120 2.2479 H 1 UNK 0.1442 41 H3 1.7150 2.4038 -1.1619 H 1 UNK 0.0644 42 H4 -0.5958 1.9242 -2.2859 H 1 UNK 0.0622 43 H5 2.9988 1.1667 2.2051 H 1 UNK 0.0425 44 H6 3.4107 2.1254 0.7578 H 1 UNK 0.0425 45 H7 4.3083 -0.7654 2.0800 H 1 UNK 0.1083 46 H8 4.7513 -1.4605 0.5358 H 1 UNK 0.1083 47 H9 6.2440 -0.3716 -0.8680 H 1 UNK 0.1376 48 H10 5.2024 1.2720 2.7559 H 1 UNK 0.1376 49 H11 8.1236 1.1524 -1.0726 H 1 UNK 0.0677 50 H12 7.0593 2.8323 2.6359 H 1 UNK 0.0677 51 H13 8.5329 2.7688 0.7001 H 1 UNK 0.0621 52 H14 -3.8674 2.9435 -1.5905 H 1 UNK 0.0716 53 H15 -3.6874 -1.4557 2.7276 H 1 UNK 0.0273 54 H16 -1.9608 -1.7095 2.6419 H 1 UNK 0.0273 55 H17 -3.0075 -2.9992 3.1842 H 1 UNK 0.0273 56 H18 -5.1890 -2.4692 1.0389 H 1 UNK 0.0273 57 H19 -4.6206 -4.0880 1.3696 H 1 UNK 0.0273 58 H20 -4.5350 -3.4465 -0.2535 H 1 UNK 0.0273 @BOND 1 1 16 1 2 1 21 1 3 2 33 ar 4 2 37 ar 5 3 18 2 6 4 23 ar 7 5 23 ar 8 6 24 2 9 7 13 1 10 7 32 1 11 8 36 ar 12 9 36 ar 13 10 16 1 14 10 18 am 15 10 19 1 16 11 17 1 17 11 24 am 18 12 22 1 19 12 26 ar 20 12 27 ar 21 13 25 2 22 14 28 ar 23 14 37 ar 24 15 37 1 25 16 17 1 26 17 18 1 27 19 20 2 28 19 23 1 29 20 21 1 30 20 22 1 31 24 25 1 32 25 28 1 33 26 29 ar 34 27 30 ar 35 28 33 ar 36 29 31 ar 37 30 31 ar 38 32 34 1 39 32 35 1 40 32 36 1 41 11 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 17 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 26 47 1 51 27 48 1 52 29 49 1 53 30 50 1 54 31 51 1 55 33 52 1 56 34 53 1 57 34 54 1 58 34 55 1 59 35 56 1 60 35 57 1 61 35 58 1