@MOLECULE DB02925 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 2.1337 1.4389 2.2495 S 1 noname -0.1088 2 O1 3.4740 1.1931 3.0689 O.2 1 noname -0.1971 3 O2 0.9021 0.8365 3.0548 O.2 1 noname -0.1971 4 N1 1.8991 3.1400 2.0233 N.3 1 noname -0.0086 5 C1 2.2497 0.6628 0.7077 C.2 1 noname 0.0640 6 C2 1.1299 0.6263 -0.1847 C.2 1 noname 0.0773 7 C3 3.4651 0.0401 0.2884 C.2 1 noname 0.0425 8 O3 -0.0376 1.2027 0.1717 O.3 1 noname -0.1880 9 C4 1.2524 -0.0311 -1.4719 C.2 1 noname 0.0415 10 C5 3.6162 -0.5832 -0.9898 C.2 1 noname 0.0096 11 C6 -0.0455 2.4907 -0.2328 C.2 1 noname 0.0036 12 N2 0.1895 -0.2681 -2.3103 N.3 1 noname -0.1182 13 C7 2.5060 -0.6103 -1.8764 C.2 1 noname 0.0250 14 C8 4.8290 -1.1533 -1.3589 C.2 1 noname 0.0847 15 C9 -1.1514 3.2929 0.0235 C.2 1 noname -0.0233 16 C10 1.0522 3.0146 -0.9057 C.2 1 noname -0.0233 17 C11 -0.8549 -1.1400 -1.8967 C.3 1 noname 0.0032 18 C12 0.0487 0.2133 -3.6530 C.3 1 noname 0.0032 19 O4 4.9498 -1.6955 -2.4787 O.2 1 noname -0.2597 20 O5 5.8766 -1.1213 -0.5079 O.3 1 noname -0.2191 21 C13 -1.1595 4.6190 -0.3930 C.2 1 noname -0.0505 22 C14 1.0440 4.3407 -1.3222 C.2 1 noname -0.0505 23 C15 -1.8946 -1.0590 -3.0117 C.3 1 noname -0.0388 24 C16 -1.1868 -0.4738 -4.2355 C.3 1 noname -0.0388 25 C17 -0.0618 5.1429 -1.0659 C.2 1 noname -0.0674 26 H1 2.6972 3.7555 1.9574 H 1 noname 0.1404 27 H2 0.9642 3.5165 1.9574 H 1 noname 0.1404 28 H3 4.3133 0.0407 0.9730 H 1 noname 0.0648 29 H4 2.6151 -1.0712 -2.8581 H 1 noname 0.0648 30 H5 -2.0121 2.8821 0.5511 H 1 noname 0.0650 31 H6 1.9193 2.3855 -1.1067 H 1 noname 0.0650 32 H7 -0.4342 -2.1454 -1.8800 H 1 noname 0.0434 33 H8 -1.2785 -0.7113 -0.9885 H 1 noname 0.0434 34 H9 -0.1553 1.2813 -3.5760 H 1 noname 0.0434 35 H10 0.9260 -0.1360 -4.1975 H 1 noname 0.0434 36 H11 5.5546 -1.1311 0.3964 H 1 noname 0.2216 37 H12 -2.0266 5.2481 -0.1920 H 1 noname 0.0623 38 H13 1.9048 4.7515 -1.8498 H 1 noname 0.0623 39 H14 -2.1837 -2.0801 -3.2602 H 1 noname 0.0280 40 H15 -2.6509 -0.3394 -2.6981 H 1 noname 0.0280 41 H16 -1.8308 0.2967 -4.6595 H 1 noname 0.0280 42 H17 -0.8481 -1.3033 -4.8563 H 1 noname 0.0280 43 H18 -0.0682 6.1828 -1.3925 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 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 1 12 9 13 2 13 10 14 1 14 10 13 1 15 11 15 2 16 11 16 1 17 12 17 1 18 12 18 1 19 14 19 2 20 14 20 1 21 15 21 1 22 16 22 2 23 17 23 1 24 18 24 1 25 21 25 2 26 22 25 1 27 23 24 1 28 4 26 1 29 4 27 1 30 7 28 1 31 13 29 1 32 15 30 1 33 16 31 1 34 17 32 1 35 17 33 1 36 18 34 1 37 18 35 1 38 20 36 1 39 21 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 25 43 1 @SUBSTRUCTURE 1 noname 1