@MOLECULE DB02322 50 51 1 SMALL USER_CHARGES @ATOM 1 S1 -0.4714 2.1451 1.6110 S 1 noname -0.1308 2 O1 0.6532 2.5271 2.6681 O.2 1 noname -0.2853 3 O2 -1.3821 0.9836 2.2023 O.2 1 noname -0.2853 4 O3 0.2564 1.6172 0.1801 O.3 1 noname -0.2078 5 O4 -1.4267 3.5018 1.2899 O.3 1 noname -0.2853 6 C1 -0.1375 2.4695 -0.8974 C.3 1 noname 0.1514 7 C2 0.5477 1.9570 -2.1940 C.3 1 noname 0.1928 8 C3 -1.6593 2.4041 -1.1534 C.3 1 noname 0.1064 9 O5 -0.0958 2.2505 -3.4765 O.3 1 noname -0.2605 10 O6 1.9549 2.2452 -2.2163 O.3 1 noname -0.3405 11 O7 -2.3123 3.0640 -0.0900 O.3 1 noname -0.3859 12 C4 -2.0670 3.0145 -2.4163 C.2 1 noname -0.0047 13 C5 -1.2853 2.8876 -3.4868 C.2 1 noname -0.0330 14 C6 2.5782 1.5628 -3.3388 C.3 1 noname 0.1165 15 C7 -1.7105 3.4316 -4.6585 C.2 1 noname -0.0171 16 C8 4.0334 2.1188 -3.5778 C.3 1 noname 0.1004 17 C9 2.5041 -0.0113 -3.2940 C.3 1 noname 0.1138 18 O8 -0.8778 3.8445 -5.4943 O.2 1 noname -0.4527 19 O9 -3.0318 3.5255 -4.9189 O.3 1 noname -0.4527 20 O10 3.9800 3.2102 -4.4846 O.3 1 noname -0.3889 21 C10 5.1241 1.1077 -4.0452 C.3 1 noname 0.1016 22 O11 3.6899 -0.5476 -2.6788 O.3 1 noname -0.3431 23 C11 2.3771 -0.5565 -4.7179 C.3 1 noname 0.0890 24 N1 6.4438 1.5974 -3.6503 N.3 1 noname -0.0971 25 C12 4.8982 -0.3187 -3.4493 C.3 1 noname 0.1700 26 O12 2.3103 -1.9744 -4.6776 O.3 1 noname -0.2141 27 S2 6.7318 3.1385 -4.3863 S 1 noname -0.1956 28 O13 6.0297 -0.6941 -2.6779 O.3 1 noname -0.3668 29 S3 2.1700 -2.5767 -6.2504 S 1 noname -0.1327 30 O14 6.8078 2.9659 -5.9651 O.2 1 noname -0.3406 31 O15 8.1062 3.7328 -3.8515 O.2 1 noname -0.3406 32 O16 5.4714 4.1941 -3.9950 O.3 1 noname -0.2384 33 O17 3.6199 -2.8047 -6.8619 O.2 1 noname -0.2857 34 O18 1.3840 -3.9585 -6.2205 O.2 1 noname -0.2857 35 O19 1.3240 -1.4679 -7.2048 O.3 1 noname -0.2857 36 H1 0.1697 3.4620 -0.5678 H 1 noname 0.0698 37 H2 0.4697 0.8698 -2.1858 H 1 noname 0.0956 38 H3 -2.0147 1.3745 -1.1971 H 1 noname 0.0676 39 H4 -2.6818 2.4136 0.5117 H 1 noname 0.2110 40 H5 -2.9847 3.5836 -2.5647 H 1 noname 0.0624 41 H6 1.9145 1.8568 -4.1518 H 1 noname 0.0660 42 H7 4.3837 2.5176 -2.6259 H 1 noname 0.0641 43 H8 1.6817 -0.3688 -2.6744 H 1 noname 0.0657 44 H9 3.9398 4.0335 -3.9925 H 1 noname 0.2106 45 H10 5.1219 1.0521 -5.1338 H 1 noname 0.0501 46 H11 1.4173 -0.2316 -5.1195 H 1 noname 0.0604 47 H12 3.2983 -0.3239 -5.2520 H 1 noname 0.0604 48 H13 7.0049 1.0256 -3.0352 H 1 noname 0.1246 49 H14 4.7692 -1.0287 -4.2662 H 1 noname 0.0932 50 H15 5.8180 -0.6238 -1.7441 H 1 noname 0.2133 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 6 7 1 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 1 11 8 12 1 12 9 13 1 13 14 10 1 14 12 13 2 15 13 15 1 16 14 16 1 17 14 17 1 18 15 18 2 19 15 19 1 20 16 20 1 21 16 21 1 22 17 22 1 23 17 23 1 24 21 24 1 25 21 25 1 26 22 25 1 27 23 26 1 28 24 27 1 29 25 28 1 30 26 29 1 31 27 30 2 32 27 31 2 33 27 32 1 34 29 33 2 35 29 34 2 36 29 35 1 37 6 36 1 38 7 37 1 39 8 38 1 40 11 39 1 41 12 40 1 42 14 41 1 43 16 42 1 44 17 43 1 45 20 44 1 46 21 45 1 47 23 46 1 48 23 47 1 49 24 48 1 50 25 49 1 51 28 50 1 @SUBSTRUCTURE 1 noname 1