@MOLECULE DB02858 41 43 1 SMALL USER_CHARGES @ATOM 1 S1 -1.7372 -1.7418 0.3398 S 1 noname -0.0739 2 O1 -2.1908 -2.3206 1.7495 O.2 1 noname -0.1897 3 O2 -1.3803 -2.9445 -0.6371 O.2 1 noname -0.1897 4 N1 -2.9873 -0.8351 -0.3218 N.3 1 noname 0.0828 5 C1 -0.3447 -0.7370 0.5500 C.2 1 noname 0.1063 6 C2 -2.7341 -0.6036 -1.6171 C.2 1 noname -0.0110 7 S2 0.5947 0.1686 -0.6463 S.3 1 noname -0.0927 8 C3 0.3592 -0.4090 1.7138 C.2 1 noname 0.0872 9 C4 -3.6333 0.1321 -2.3803 C.2 1 noname -0.0115 10 C5 -1.5723 -1.0990 -2.1976 C.2 1 noname -0.0220 11 C6 1.8561 0.9474 0.3165 C.2 1 noname 0.1327 12 C7 1.4778 0.4503 1.5763 C.2 1 noname 0.0732 13 C8 -3.3707 0.3723 -3.7240 C.2 1 noname -0.0309 14 C9 -1.3097 -0.8588 -3.5413 C.2 1 noname -0.0465 15 S3 2.3904 0.8938 2.9776 S 1 noname -0.0793 16 C10 -2.2089 -0.1232 -4.3045 C.2 1 noname -0.0387 17 B1 -4.3863 1.2031 -4.5860 B 1 noname 0.1143 18 O3 1.4357 0.9084 4.2490 O.2 1 noname -0.2000 19 O4 3.0150 2.3407 2.7672 O.2 1 noname -0.2000 20 C11 3.6620 -0.2530 3.2243 C.2 1 noname 0.0146 21 O5 -4.8906 0.3449 -5.7479 O.3 1 noname -0.2910 22 O6 -3.6884 2.4482 -5.1370 O.3 1 noname -0.2910 23 C12 3.4038 -1.4439 3.8930 C.2 1 noname 0.0107 24 C13 4.9419 0.0166 2.7539 C.2 1 noname 0.0107 25 C14 4.4254 -2.3653 4.0913 C.2 1 noname -0.0373 26 C15 5.9636 -0.9048 2.9522 C.2 1 noname -0.0373 27 C16 5.7053 -2.0957 3.6209 C.2 1 noname -0.0290 28 H1 -3.8472 -0.4489 0.0408 H 1 noname 0.1506 29 H2 0.0507 -0.8043 2.6817 H 1 noname 0.0664 30 H3 -4.5443 0.5206 -1.9251 H 1 noname 0.0635 31 H4 -0.8672 -1.6758 -1.5991 H 1 noname 0.0639 32 H5 2.7076 1.6100 0.1621 H 1 noname 0.0756 33 H6 -0.3987 -1.2473 -3.9965 H 1 noname 0.0623 34 H7 -2.0030 0.0652 -5.3581 H 1 noname 0.0618 35 H8 -4.7939 -0.5839 -5.5252 H 1 noname 0.1901 36 H9 -3.3830 2.9930 -4.4079 H 1 noname 0.1901 37 H10 2.4001 -1.6553 4.2619 H 1 noname 0.0639 38 H11 5.1444 0.9504 2.2295 H 1 noname 0.0639 39 H12 4.2230 -3.2992 4.6157 H 1 noname 0.0623 40 H13 6.9672 -0.6935 2.5833 H 1 noname 0.0623 41 H14 6.5065 -2.8183 3.7763 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 5 8 2 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 2 14 11 12 2 15 12 15 1 16 13 16 2 17 13 17 1 18 14 16 1 19 15 18 2 20 15 19 2 21 15 20 1 22 17 21 1 23 17 22 1 24 20 23 2 25 20 24 1 26 23 25 1 27 24 26 2 28 25 27 2 29 26 27 1 30 4 28 1 31 8 29 1 32 9 30 1 33 10 31 1 34 11 32 1 35 14 33 1 36 16 34 1 37 21 35 1 38 22 36 1 39 23 37 1 40 24 38 1 41 25 39 1 42 26 40 1 43 27 41 1 @SUBSTRUCTURE 1 noname 1