@MOLECULE DB02876 41 42 1 SMALL USER_CHARGES @ATOM 1 S1 6.1119 -2.4849 -0.7211 S 1 noname 0.0396 2 O1 7.5193 -1.8465 -1.0949 O.2 1 noname -0.1954 3 O2 6.0394 -3.9600 -0.1321 O.2 1 noname -0.1954 4 C1 4.6008 -1.5378 -0.9647 C.3 1 noname 0.0804 5 C2 4.5111 -0.5182 0.0340 C.2 1 noname 0.0019 6 C3 5.0362 0.6825 -0.1924 C.2 1 noname 0.0445 7 C4 3.9025 -0.7708 1.1894 C.2 1 noname -0.0166 8 N1 5.6356 0.9313 -1.3304 N.3 1 noname 0.0659 9 C5 4.9508 1.6522 0.7574 C.2 1 noname 0.0960 10 C6 2.9069 -1.6514 1.2380 C.2 1 noname 0.0084 11 C7 6.0822 2.1947 -1.3331 C.2 1 noname -0.0657 12 O3 4.9202 1.3406 1.9676 O.2 1 noname -0.2582 13 O4 4.8992 2.9511 0.3933 O.3 1 noname -0.2182 14 C8 2.2984 -1.9039 2.3933 C.2 1 noname -0.0037 15 N2 7.2917 2.6064 -0.9093 N.3 1 noname -0.1016 16 C9 5.3738 3.3141 -1.7763 C.2 1 noname -0.0074 17 O5 1.3103 -2.7779 2.4416 O.3 1 noname -0.2646 18 N3 2.6693 -1.3019 3.4542 N.2 1 noname -0.2420 19 C10 7.3662 3.9630 -1.0740 C.2 1 noname -0.0683 20 C11 8.3195 1.8503 -0.3907 C.2 1 noname -0.0826 21 C12 6.1832 4.4338 -1.6137 C.2 1 noname -0.0104 22 C13 4.1105 3.3100 -2.2800 C.2 1 noname 0.0961 23 C14 8.5225 4.7114 -0.7197 C.2 1 noname -0.0302 24 C15 9.5188 2.5469 -0.0118 C.2 1 noname -0.0420 25 O6 3.5926 4.3555 -2.6366 O.2 1 noname -0.3013 26 C16 9.6217 3.9707 -0.1747 C.2 1 noname -0.0147 27 H1 7.2201 -3.1795 -0.5425 H 1 noname 0.1898 28 H2 4.6553 -0.9631 -1.8893 H 1 noname 0.0511 29 H3 3.7262 -2.1542 -0.7568 H 1 noname 0.0511 30 H4 4.2196 -0.2561 2.0963 H 1 noname 0.0627 31 H5 5.7364 0.2616 -2.0796 H 1 noname 0.0651 32 H6 2.5898 -2.1661 0.3310 H 1 noname 0.0667 33 H7 4.8772 3.5029 1.1785 H 1 noname 0.2216 34 H8 1.0956 -2.9678 3.3578 H 1 noname 0.2198 35 H9 2.9157 -1.9823 4.1588 H 1 noname 0.1898 36 H10 8.1924 0.7727 -0.2870 H 1 noname 0.0795 37 H11 5.9404 5.4678 -1.8588 H 1 noname 0.0650 38 H12 3.4835 2.4270 -2.4038 H 1 noname 0.1098 39 H13 8.5639 5.7918 -0.8580 H 1 noname 0.0642 40 H14 10.3588 1.9899 0.4034 H 1 noname 0.0636 41 H15 10.5351 4.4898 0.1155 H 1 noname 0.0623 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 9 12 2 12 9 13 1 13 10 14 1 14 11 15 1 15 11 16 2 16 14 17 1 17 14 18 2 18 15 19 1 19 15 20 1 20 16 21 1 21 16 22 1 22 19 23 1 23 19 21 2 24 20 24 2 25 22 25 2 26 23 26 2 27 24 26 1 28 1 27 1 29 4 28 1 30 4 29 1 31 7 30 1 32 8 31 1 33 10 32 1 34 13 33 1 35 17 34 1 36 18 35 1 37 20 36 1 38 21 37 1 39 22 38 1 40 23 39 1 41 24 40 1 42 26 41 1 @SUBSTRUCTURE 1 noname 1