@MOLECULE FDBD00155 50 53 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0416 1.1398 -2.2052 S.3 1 UNK -0.1311 2 S1 -3.9906 -0.8113 -0.4686 S.3 1 UNK -0.0287 3 S2 3.0903 -3.5874 1.3712 S.2 1 UNK -0.0604 4 O 0.9932 2.0506 2.2533 O.2 1 UNK -0.2731 5 O1 -2.1155 2.6804 2.3663 O.co2 1 UNK -0.5433 6 O2 -2.5458 0.4388 2.2233 O.co2 1 UNK -0.5433 7 O3 4.0223 1.5348 1.3465 O.2 1 UNK -0.2683 8 O4 5.6180 1.3341 -1.3116 O.2 1 UNK -0.3964 9 N -0.3003 2.0029 0.2822 N.am 1 UNK -0.2533 10 N1 2.5790 1.2678 -0.4853 N.am 1 UNK -0.2963 11 N2 5.4496 -0.0209 -0.9941 N.2 1 UNK -0.0779 12 N3 -6.4195 -2.1289 -0.3311 N.ar 1 UNK -0.0403 13 N4 4.9012 -2.6344 -0.2082 N.ar 1 UNK -0.2233 14 N5 -6.6350 0.0150 -0.5763 N.ar 1 UNK -0.1918 15 N6 -7.7413 -1.9087 -0.3620 N.ar 1 UNK 0.1373 16 N7 -7.8669 -0.5957 -0.5116 N.ar 1 UNK -0.0027 17 N8 4.9381 -4.9828 0.0636 N.pl3 1 UNK -0.3375 18 C 0.3153 2.4239 -0.9631 C.3 1 UNK 0.1041 19 C1 1.6597 2.3702 -0.2050 C.3 1 UNK 0.1286 20 C2 0.7906 2.1471 1.0655 C.2 1 UNK 0.2438 21 C3 -1.5986 1.6203 0.3909 C.2 1 UNK 0.0607 22 C4 -2.3417 1.3216 -0.7013 C.2 1 UNK -0.0262 23 C5 -1.7753 1.2876 -2.1191 C.3 1 UNK 0.0195 24 C6 -3.8094 0.9687 -0.6692 C.3 1 UNK 0.0293 25 C7 -2.1417 1.4820 1.7504 C.2 1 UNK 0.0860 26 C8 3.6615 0.9726 0.3251 C.2 1 UNK 0.2684 27 C9 4.4634 -0.2037 -0.1687 C.2 1 UNK 0.1897 28 C10 -5.7539 -0.9520 -0.4621 C.ar 1 UNK 0.3637 29 C11 4.1520 -1.5718 0.2579 C.ar 1 UNK 0.1067 30 C12 3.1270 -1.8907 1.1236 C.ar 1 UNK 0.0067 31 C13 -5.9077 -3.4671 -0.1774 C.3 1 UNK 0.1707 32 C14 4.4315 -3.7462 0.3126 C.ar 1 UNK 0.1562 33 C15 6.7092 1.4433 -2.2124 C.3 1 UNK 0.1072 34 H 2.4214 0.7129 -1.2831 H 1 UNK 0.1499 35 H1 -6.4525 0.9763 -0.6854 H 1 UNK 0.1972 36 H2 4.5359 -5.7743 0.4890 H 1 UNK 0.1442 37 H3 5.7072 -5.0869 -0.5421 H 1 UNK 0.1442 38 H4 0.0655 3.3006 -1.5233 H 1 UNK 0.0644 39 H5 2.3830 3.1493 -0.3263 H 1 UNK 0.0622 40 H6 -2.2032 0.4504 -2.6299 H 1 UNK 0.0423 41 H7 -2.0259 2.2254 -2.5693 H 1 UNK 0.0423 42 H8 -4.2795 1.4703 0.1507 H 1 UNK 0.0428 43 H9 -4.2712 1.2746 -1.5847 H 1 UNK 0.0428 44 H10 2.4809 -1.2122 1.5563 H 1 UNK 0.0716 45 H11 -6.7240 -4.1548 -0.1025 H 1 UNK 0.1018 46 H12 -5.3128 -3.5217 0.7103 H 1 UNK 0.1018 47 H13 -5.3063 -3.7186 -1.0259 H 1 UNK 0.1018 48 H14 6.8576 2.4712 -2.4700 H 1 UNK 0.0687 49 H15 6.4985 0.8806 -3.0977 H 1 UNK 0.0687 50 H16 7.5942 1.0605 -1.7486 H 1 UNK 0.0687 @BOND 1 1 18 1 2 1 23 1 3 2 24 1 4 2 28 1 5 3 30 ar 6 3 32 ar 7 4 20 2 8 5 25 ar 9 6 25 ar 10 7 26 2 11 8 11 1 12 8 33 1 13 9 18 1 14 9 20 am 15 9 21 1 16 10 19 1 17 10 26 am 18 11 27 2 19 12 15 ar 20 12 28 ar 21 12 31 1 22 13 29 ar 23 13 32 ar 24 14 16 ar 25 14 28 ar 26 15 16 ar 27 17 32 1 28 18 19 1 29 19 20 1 30 21 22 2 31 21 25 1 32 22 23 1 33 22 24 1 34 26 27 1 35 27 29 1 36 29 30 ar 37 10 34 1 38 14 35 1 39 17 36 1 40 17 37 1 41 18 38 1 42 19 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 30 44 1 48 31 45 1 49 31 46 1 50 31 47 1 51 33 48 1 52 33 49 1 53 33 50 1