@MOLECULE 50343202 52 55 1 SMALL USER_CHARGES @ATOM 1 S1 -3.4406 -4.0433 1.3880 S 1 noname -0.1000 2 O1 -2.6269 -2.6835 1.2575 O.2 1 noname -0.1955 3 O2 -3.1820 -4.9413 0.1016 O.2 1 noname -0.1955 4 N1 -5.0812 -3.7042 1.5137 N.3 1 noname 0.0851 5 C1 -2.9178 -4.8948 2.8003 C.2 1 noname 0.0068 6 C2 -5.5603 -3.3628 0.3098 C.2 1 noname 0.0040 7 C3 -3.1716 -4.3698 4.0621 C.2 1 noname 0.0242 8 C4 -2.2441 -6.1039 2.6732 C.2 1 noname 0.0242 9 C5 -6.0882 -4.3084 -0.6043 C.2 1 noname 0.0099 10 C6 -5.5824 -2.0144 -0.1618 C.2 1 noname -0.0177 11 C7 -2.7516 -5.0540 5.1968 C.2 1 noname -0.0054 12 C8 -1.8241 -6.7881 3.8080 C.2 1 noname -0.0054 13 N2 -6.5671 -3.9495 -1.8383 N.2 1 noname -0.2592 14 C9 -6.1236 -5.7160 -0.2182 C.3 1 noname 0.0365 15 C10 -6.0692 -1.5960 -1.4494 C.2 1 noname -0.0174 16 C11 -2.0778 -6.2631 5.0698 C.2 1 noname 0.0296 17 C12 -6.5696 -2.6461 -2.2936 C.2 1 noname -0.0093 18 C13 -6.0662 -0.2181 -1.8678 C.2 1 noname -0.0242 19 O3 -1.6699 -6.9276 6.1718 O.3 1 noname -0.2737 20 C14 -5.0268 0.6672 -1.4081 C.2 1 noname 0.0032 21 C15 -7.0965 0.2847 -2.7519 C.2 1 noname -0.0275 22 C16 -2.6942 -7.8150 6.5957 C.3 1 noname 0.0423 23 C17 -5.0886 1.9854 -1.8646 C.2 1 noname 0.0469 24 C18 -7.1387 1.6162 -3.2365 C.2 1 noname -0.0039 25 S2 -4.0901 3.4088 -1.5973 S.3 1 noname -0.1498 26 C19 -6.0927 2.4430 -2.7644 C.2 1 noname 0.0364 27 C20 -4.9607 4.5150 -2.6700 C.2 1 noname 0.1124 28 N3 -5.9816 3.7466 -3.1558 N.2 1 noname -0.1909 29 N4 -4.6852 5.7980 -2.9409 N.3 1 noname -0.0936 30 C21 -5.4635 6.4861 -3.7874 C.2 1 noname 0.1372 31 O4 -5.2065 7.6830 -4.0401 O.2 1 noname -0.2752 32 C22 -6.6116 5.8379 -4.4144 C.3 1 noname 0.0099 33 H1 -5.7457 -3.7056 2.2743 H 1 noname 0.1506 34 H2 -3.7000 -3.4217 4.1617 H 1 noname 0.0640 35 H3 -2.0451 -6.5156 1.6838 H 1 noname 0.0640 36 H4 -5.1991 -1.2473 0.5111 H 1 noname 0.0647 37 H5 -2.9506 -4.6424 6.1863 H 1 noname 0.0650 38 H6 -1.2957 -7.7362 3.7083 H 1 noname 0.0650 39 H7 -6.1255 -5.7946 0.8689 H 1 noname 0.0296 40 H8 -7.0255 -6.1797 -0.6177 H 1 noname 0.0296 41 H9 -5.2461 -6.2244 -0.6177 H 1 noname 0.0296 42 H10 -6.9567 -2.4511 -3.2937 H 1 noname 0.0845 43 H11 -4.2248 0.3518 -0.7408 H 1 noname 0.0644 44 H12 -7.8943 -0.3843 -3.0746 H 1 noname 0.0629 45 H13 -2.7244 -7.8412 7.6850 H 1 noname 0.0535 46 H14 -3.6550 -7.4699 6.2138 H 1 noname 0.0535 47 H15 -2.4895 -8.8152 6.2138 H 1 noname 0.0535 48 H16 -7.9118 1.9747 -3.9161 H 1 noname 0.0646 49 H17 -3.8910 6.2465 -2.5072 H 1 noname 0.1394 50 H18 -7.2816 5.4595 -3.6424 H 1 noname 0.0324 51 H19 -7.1427 6.5600 -5.0345 H 1 noname 0.0324 52 H20 -6.2676 5.0101 -5.0345 H 1 noname 0.0324 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 9 14 1 14 10 15 2 15 11 16 2 16 12 16 1 17 13 17 2 18 15 18 1 19 15 17 1 20 16 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 23 25 1 27 23 26 2 28 24 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 27 28 2 33 29 30 1 34 30 31 2 35 30 32 1 36 4 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 11 37 1 41 12 38 1 42 14 39 1 43 14 40 1 44 14 41 1 45 17 42 1 46 20 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 24 48 1 52 29 49 1 53 32 50 1 54 32 51 1 55 32 52 1 @SUBSTRUCTURE 1 noname 1