@MOLECULE DB04574 46 49 1 SMALL USER_CHARGES @ATOM 1 S1 1.0194 3.2219 4.0477 S 1 noname 0.0312 2 O1 1.4528 4.3459 3.0100 O.2 1 noname -0.1259 3 O2 1.3120 3.7252 5.5272 O.2 1 noname -0.1259 4 O3 1.8986 1.8099 3.7487 O.3 1 noname -0.0880 5 O4 -0.6317 2.9042 3.8770 O.3 1 noname -0.1148 6 C1 1.1233 0.9301 3.0799 C.2 1 noname 0.0074 7 C2 0.3324 0.0058 3.8090 C.2 1 noname -0.0082 8 C3 1.1154 0.9481 1.6552 C.2 1 noname -0.0124 9 C4 -0.4726 -0.9066 3.0673 C.2 1 noname -0.0414 10 C5 0.3393 0.0117 0.9128 C.2 1 noname -0.0469 11 C6 -0.4468 -0.9593 1.6207 C.2 1 noname -0.0498 12 C7 -1.4155 -1.6851 3.8974 C.3 1 noname 0.0086 13 C8 -1.3358 -1.9393 0.8941 C.3 1 noname 0.0150 14 C9 -1.7694 -3.0640 3.3116 C.3 1 noname -0.0455 15 C10 -1.8124 -3.1727 1.7616 C.3 1 noname -0.0304 16 C11 -0.9348 -2.5305 -0.5100 C.3 1 noname -0.0451 17 C12 -3.1705 -3.6246 1.1447 C.3 1 noname -0.0252 18 C13 -2.1896 -3.1347 -1.2290 C.3 1 noname -0.0400 19 C14 -2.9406 -4.1329 -0.2948 C.3 1 noname 0.0293 20 C15 -3.9045 -4.8464 1.6989 C.3 1 noname -0.0423 21 C16 -4.3787 -4.4699 -0.6710 C.2 1 noname 0.1370 22 C17 -2.1133 -5.4086 -0.1244 C.3 1 noname -0.0524 23 C18 -4.8964 -5.1881 0.5822 C.3 1 noname 0.0069 24 O5 -4.9853 -4.2227 -1.7356 O.2 1 noname -0.2972 25 H1 -1.0341 2.8267 4.7452 H 1 noname 0.2408 26 H2 0.3429 -0.0029 4.8989 H 1 noname 0.0653 27 H3 1.7124 1.6900 1.1249 H 1 noname 0.0650 28 H4 0.3468 0.0376 -0.1768 H 1 noname 0.0626 29 H5 -0.8842 -1.8704 4.8309 H 1 noname 0.0316 30 H6 -2.3368 -1.1025 3.9010 H 1 noname 0.0316 31 H7 -2.0821 -1.1643 0.7197 H 1 noname 0.0355 32 H8 -0.9585 -3.7211 3.6259 H 1 noname 0.0273 33 H9 -2.7890 -3.2591 3.6442 H 1 noname 0.0273 34 H10 -1.0661 -3.9651 1.7033 H 1 noname 0.0312 35 H11 -0.6040 -1.6898 -1.1199 H 1 noname 0.0273 36 H12 -0.2585 -3.3631 -0.3167 H 1 noname 0.0273 37 H13 -3.7671 -2.7318 1.3321 H 1 noname 0.0316 38 H14 -2.8745 -2.3058 -1.4071 H 1 noname 0.0277 39 H15 -1.8143 -3.7215 -2.0675 H 1 noname 0.0277 40 H16 -3.1884 -5.6641 1.7793 H 1 noname 0.0274 41 H17 -4.4732 -4.5318 2.5740 H 1 noname 0.0274 42 H18 -1.9791 -5.6156 0.9373 H 1 noname 0.0240 43 H19 -2.6324 -6.2438 -0.5946 H 1 noname 0.0240 44 H20 -1.1390 -5.2753 -0.5946 H 1 noname 0.0240 45 H21 -4.8278 -6.2604 0.3990 H 1 noname 0.0346 46 H22 -5.8546 -4.7404 0.8459 H 1 noname 0.0346 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 9 12 1 12 10 11 1 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 1 17 15 14 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 19 1 23 19 21 1 24 19 22 1 25 20 23 1 26 21 24 2 27 21 23 1 28 5 25 1 29 7 26 1 30 8 27 1 31 10 28 1 32 12 29 1 33 12 30 1 34 13 31 1 35 14 32 1 36 14 33 1 37 15 34 1 38 16 35 1 39 16 36 1 40 17 37 1 41 18 38 1 42 18 39 1 43 20 40 1 44 20 41 1 45 22 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 23 46 1 @SUBSTRUCTURE 1 noname 1