@MOLECULE FDBD00775 58 60 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.4729 0.1518 -0.9855 S.O2 1 UNK 0.0321 2 O 2.7432 -0.9587 -1.8793 O.2 1 UNK -0.1580 3 O1 1.5146 1.1823 -1.3389 O.2 1 UNK -0.1580 4 N 3.9401 0.8806 -0.5372 N.3 1 UNK -0.1811 5 N1 -3.0381 -2.9373 -0.0848 N.4 1 UNK 0.2296 6 N2 -4.2816 2.7863 -0.0568 N.4 1 UNK 0.2309 7 C 3.9070 1.9420 0.5114 C.3 1 UNK 0.0202 8 C1 5.1041 -0.0091 -0.2724 C.3 1 UNK 0.0202 9 C2 5.0185 1.5736 1.4849 C.3 1 UNK -0.0374 10 C3 6.0116 0.8282 0.6150 C.3 1 UNK -0.0374 11 C4 1.9849 -0.5242 0.5831 C.3 1 UNK 0.0848 12 C5 0.6763 -1.2264 0.3898 C.3 1 UNK -0.0195 13 C6 -1.7417 -1.1819 0.3795 C.3 1 UNK 0.0101 14 C7 -0.5140 -0.5151 0.5624 C.3 1 UNK -0.0403 15 C8 -3.1064 -0.7888 0.4686 C.3 1 UNK 0.0119 16 C9 -1.7268 -2.5342 0.0309 C.3 1 UNK -0.0193 17 C10 0.6649 -2.5734 0.0423 C.3 1 UNK -0.0436 18 C11 -3.6138 0.5555 0.8106 C.3 1 UNK -0.0044 19 C12 -0.5406 -3.2559 -0.1444 C.3 1 UNK -0.0091 20 C13 -3.8791 -1.8895 0.1780 C.3 1 UNK -0.0299 21 C14 -3.8079 1.4560 -0.4232 C.3 1 UNK -0.0320 22 C15 -4.4126 3.6311 -1.2449 C.3 1 UNK -0.0433 23 C16 -3.3756 3.4070 0.9107 C.3 1 UNK -0.0433 24 H -3.2193 -3.6897 0.5796 H 1 UNK 0.2016 25 H1 -3.2028 -3.2661 -1.0362 H 1 UNK 0.2016 26 H2 -5.2005 2.6901 0.3754 H 1 UNK 0.2028 27 H3 2.9595 1.9493 1.0085 H 1 UNK 0.0444 28 H4 4.0447 2.9189 0.0971 H 1 UNK 0.0444 29 H5 5.5990 -0.2698 -1.1845 H 1 UNK 0.0444 30 H6 4.8203 -0.9341 0.1844 H 1 UNK 0.0444 31 H7 4.6490 0.9460 2.2688 H 1 UNK 0.0278 32 H8 5.4459 2.4242 1.9736 H 1 UNK 0.0278 33 H9 6.6027 1.5055 0.0347 H 1 UNK 0.0278 34 H10 6.7176 0.2487 1.1724 H 1 UNK 0.0278 35 H11 1.8739 0.2623 1.3001 H 1 UNK 0.0518 36 H12 2.7262 -1.2063 0.9439 H 1 UNK 0.0518 37 H13 -0.1877 -1.8326 0.2140 H 1 UNK 0.0317 38 H14 -1.3966 -0.2020 0.6356 H 1 UNK 0.0360 39 H15 -0.4945 0.3010 -0.1293 H 1 UNK 0.0273 40 H16 -0.5125 -0.2615 1.6019 H 1 UNK 0.0273 41 H17 -3.4274 0.2004 0.7204 H 1 UNK 0.0359 42 H18 -1.1125 -3.3837 -0.1834 H 1 UNK 0.0853 43 H19 1.1922 -3.0921 0.8155 H 1 UNK 0.0270 44 H20 1.0883 -2.5678 -0.9404 H 1 UNK 0.0270 45 H21 -2.9150 1.0263 1.4701 H 1 UNK 0.0321 46 H22 -4.5723 0.4292 1.2692 H 1 UNK 0.0321 47 H23 -0.5418 -3.6361 -1.1446 H 1 UNK 0.0320 48 H24 -0.5562 -3.9967 0.6275 H 1 UNK 0.0320 49 H25 -4.5039 -2.1258 1.0138 H 1 UNK 0.0817 50 H26 -4.5045 -1.6928 -0.6676 H 1 UNK 0.0817 51 H27 -2.8720 1.5504 -0.9332 H 1 UNK 0.0814 52 H28 -4.5458 1.0028 -1.0517 H 1 UNK 0.0814 53 H29 -3.4558 3.7421 -1.7108 H 1 UNK 0.0777 54 H30 -4.7840 4.5931 -0.9593 H 1 UNK 0.0777 55 H31 -5.0937 3.1757 -1.9330 H 1 UNK 0.0777 56 H32 -2.4055 3.5153 0.4724 H 1 UNK 0.0777 57 H33 -3.3065 2.7894 1.7817 H 1 UNK 0.0777 58 H34 -3.7524 4.3701 1.1853 H 1 UNK 0.0777 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 11 1 5 4 7 1 6 4 8 1 7 5 16 1 8 5 20 1 9 6 21 1 10 6 22 1 11 6 23 1 12 7 9 1 13 8 10 1 14 9 10 1 15 11 12 1 16 12 14 1 17 12 17 1 18 13 14 1 19 13 15 1 20 13 16 1 21 15 18 1 22 15 20 1 23 16 19 1 24 17 19 1 25 18 21 1 26 5 24 1 27 5 25 1 28 6 26 1 29 7 27 1 30 7 28 1 31 8 29 1 32 8 30 1 33 9 31 1 34 9 32 1 35 10 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 13 38 1 41 14 39 1 42 14 40 1 43 15 41 1 44 16 42 1 45 17 43 1 46 17 44 1 47 18 45 1 48 18 46 1 49 19 47 1 50 19 48 1 51 20 49 1 52 20 50 1 53 21 51 1 54 21 52 1 55 22 53 1 56 22 54 1 57 22 55 1 58 23 56 1 59 23 57 1 60 23 58 1