@MOLECULE DB02367 53 54 1 SMALL USER_CHARGES @ATOM 1 S1 -1.6257 -1.2838 0.1543 S 1 noname -0.1150 2 O1 -2.3768 -2.3185 1.1207 O.2 1 noname -0.1971 3 O2 -2.1884 0.1997 0.4041 O.2 1 noname -0.1971 4 N1 -1.9427 -1.8040 -1.4962 N.3 1 noname 0.0168 5 C1 0.1126 -1.3489 0.4425 C.2 1 noname 0.0069 6 C2 -3.3771 -1.7357 -1.7404 C.3 1 noname 0.1049 7 C3 -1.4084 -0.9087 -2.5285 C.3 1 noname 0.0342 8 C4 0.8927 -0.1668 0.2123 C.2 1 noname 0.0238 9 C5 0.6993 -2.5746 0.8984 C.2 1 noname 0.0238 10 C6 -3.8546 -0.3846 -1.4607 C.2 1 noname 0.0921 11 C7 -3.4395 -1.9962 -3.2413 C.3 1 noname -0.0095 12 C8 -2.1809 -1.3133 -3.7893 C.3 1 noname 0.0405 13 C9 2.2982 -0.2025 0.4548 C.2 1 noname -0.0051 14 C10 2.1059 -2.6219 1.1477 C.2 1 noname -0.0051 15 O3 -4.7249 -0.1985 -0.5830 O.2 1 noname -0.2759 16 N2 -3.3598 0.6559 -2.1449 N.3 1 noname 0.0170 17 N3 -1.3948 -2.2809 -4.5530 N.3 1 noname 0.0029 18 C11 2.8729 -1.4318 0.9213 C.2 1 noname 0.0293 19 O4 -3.7850 1.8589 -1.8958 O.3 1 noname -0.3185 20 S2 -2.2676 -2.7381 -5.9775 S 1 noname -0.0651 21 O5 4.2014 -1.4696 1.1587 O.3 1 noname -0.2714 22 O6 -2.0187 -4.2791 -6.2799 O.2 1 noname -0.1943 23 O7 -1.7642 -1.8681 -7.2095 O.2 1 noname -0.1943 24 C12 -4.0263 -2.4534 -5.7207 C.3 1 noname 0.0602 25 C13 4.4518 -1.1033 2.5076 C.3 1 noname 0.0534 26 C14 5.9573 -1.1462 2.7766 C.3 1 noname -0.0293 27 C15 6.2271 -0.7515 4.2300 C.3 1 noname -0.0539 28 C16 7.7327 -0.7945 4.4991 C.3 1 noname -0.0653 29 H1 -3.9597 -2.4016 -1.1039 H 1 noname 0.0580 30 H2 -1.6924 0.1078 -2.2562 H 1 noname 0.0462 31 H3 -0.3573 -1.1624 -2.6666 H 1 noname 0.0462 32 H4 0.4219 0.7497 -0.1434 H 1 noname 0.0640 33 H5 0.0831 -3.4603 1.0537 H 1 noname 0.0640 34 H6 -3.3360 -3.0699 -3.3984 H 1 noname 0.0305 35 H7 -4.3080 -1.4689 -3.6359 H 1 noname 0.0305 36 H8 -2.3787 -0.4921 -4.4782 H 1 noname 0.0493 37 H9 2.9136 0.6817 0.2888 H 1 noname 0.0650 38 H10 2.5795 -3.5382 1.5000 H 1 noname 0.0650 39 H11 -2.6562 0.5316 -2.8587 H 1 noname 0.1641 40 H12 -0.4926 -2.5585 -4.1937 H 1 noname 0.1442 41 H13 -3.8319 1.9915 -0.9462 H 1 noname 0.2380 42 H14 -4.2366 -2.4194 -4.6517 H 1 noname 0.0440 43 H15 -4.3115 -1.5057 -6.1775 H 1 noname 0.0440 44 H16 -4.5959 -3.2628 -6.1775 H 1 noname 0.0440 45 H17 4.1228 -0.0677 2.5935 H 1 noname 0.0571 46 H18 3.9786 -1.8774 3.1117 H 1 noname 0.0571 47 H19 6.2664 -2.1861 2.6704 H 1 noname 0.0290 48 H20 6.4106 -0.3764 2.1522 H 1 noname 0.0290 49 H21 5.9180 0.2883 4.3362 H 1 noname 0.0264 50 H22 5.7738 -1.5214 4.8545 H 1 noname 0.0264 51 H23 7.9095 -0.7995 5.5746 H 1 noname 0.0230 52 H24 8.1551 -1.6969 4.0571 H 1 noname 0.0230 53 H25 8.2059 0.0824 4.0571 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 10 15 2 15 10 16 1 16 11 12 1 17 12 17 1 18 13 18 2 19 14 18 1 20 16 19 1 21 17 20 1 22 18 21 1 23 20 22 2 24 20 23 2 25 20 24 1 26 21 25 1 27 25 26 1 28 26 27 1 29 27 28 1 30 6 29 1 31 7 30 1 32 7 31 1 33 8 32 1 34 9 33 1 35 11 34 1 36 11 35 1 37 12 36 1 38 13 37 1 39 14 38 1 40 16 39 1 41 17 40 1 42 19 41 1 43 24 42 1 44 24 43 1 45 24 44 1 46 25 45 1 47 25 46 1 48 26 47 1 49 26 48 1 50 27 49 1 51 27 50 1 52 28 51 1 53 28 52 1 54 28 53 1 @SUBSTRUCTURE 1 noname 1