@MOLECULE DB04222 42 42 1 SMALL USER_CHARGES @ATOM 1 S1 0.3015 -7.0884 0.4356 S.2 1 noname 0.1569 2 O1 1.5640 -7.5072 1.3066 O.2 1 noname -0.3114 3 C1 0.4220 -7.8398 -1.1956 C.3 1 noname 0.0520 4 C2 -1.2020 -7.6546 1.2474 C.3 1 noname 0.0250 5 S2 1.9255 -7.2736 -2.0074 S.3 1 noname -0.1574 6 C3 -2.4169 -7.2516 0.4092 C.3 1 noname 0.0444 7 C4 2.0460 -8.0250 -3.6386 C.3 1 noname -0.0179 8 N1 -3.5946 -7.6951 1.0451 N.3 1 noname -0.0764 9 C5 -2.4563 -5.7287 0.2675 C.3 1 noname 0.0594 10 C6 -3.7799 -9.0020 1.2762 C.2 1 noname 0.0167 11 O2 -3.5839 -5.3547 -0.5104 O.3 1 noname -0.3946 12 O3 -3.2779 -9.8499 0.5071 O.2 1 noname -0.2987 13 C7 -4.5140 -9.4057 2.3474 C.2 1 noname 0.0333 14 C8 -4.6979 -10.7028 2.5768 C.2 1 noname 0.0149 15 C9 -5.4320 -11.1066 3.6480 C.2 1 noname 0.0312 16 C10 -5.5082 -10.3529 4.8562 C.2 1 noname 0.0659 17 C11 -6.1862 -12.3169 3.6513 C.2 1 noname -0.0407 18 O4 -4.8785 -9.2766 4.9441 O.2 1 noname -0.2863 19 N2 -6.2564 -10.7805 5.9257 N.3 1 noname 0.0793 20 N3 -6.9206 -12.7047 4.7452 N.3 1 noname 0.0217 21 C12 -6.1773 -13.1647 2.4627 C.3 1 noname -0.0285 22 C13 -6.9789 -11.9573 5.9051 C.2 1 noname 0.0211 23 O5 -7.6537 -12.3284 6.8897 O.2 1 noname -0.2828 24 H1 0.5333 -8.9129 -1.0403 H 1 noname 0.0461 25 H2 -0.4145 -7.4576 -1.7807 H 1 noname 0.0461 26 H3 -1.2297 -8.7442 1.2417 H 1 noname 0.0363 27 H4 -1.3369 -7.1108 2.1824 H 1 noname 0.0363 28 H5 -2.4153 -7.7450 -0.5627 H 1 noname 0.0497 29 H6 2.0388 -9.1105 -3.5401 H 1 noname 0.0344 30 H7 1.1986 -7.7097 -4.2474 H 1 noname 0.0344 31 H8 2.9737 -7.7097 -4.1162 H 1 noname 0.0344 32 H9 -4.3230 -7.0615 1.3421 H 1 noname 0.1317 33 H10 -2.6301 -5.3021 1.2554 H 1 noname 0.0580 34 H11 -1.5870 -5.4210 -0.3137 H 1 noname 0.0580 35 H12 -4.3086 -5.1143 0.0715 H 1 noname 0.2100 36 H13 -4.9599 -8.6819 3.0296 H 1 noname 0.0675 37 H14 -4.2520 -11.4267 1.8946 H 1 noname 0.0632 38 H15 -6.2760 -10.2086 6.7579 H 1 noname 0.1418 39 H16 -7.4369 -13.5713 4.6949 H 1 noname 0.1381 40 H17 -6.1796 -14.2123 2.7636 H 1 noname 0.0290 41 H18 -7.0629 -12.9573 1.8619 H 1 noname 0.0290 42 H19 -5.2830 -12.9573 1.8751 H 1 noname 0.0290 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 6 9 1 9 8 10 1 10 9 11 1 11 10 12 2 12 10 13 1 13 13 14 2 14 14 15 1 15 15 16 1 16 15 17 2 17 16 18 2 18 16 19 1 19 17 20 1 20 17 21 1 21 19 22 1 22 20 22 1 23 22 23 2 24 3 24 1 25 3 25 1 26 4 26 1 27 4 27 1 28 6 28 1 29 7 29 1 30 7 30 1 31 7 31 1 32 8 32 1 33 9 33 1 34 9 34 1 35 11 35 1 36 13 36 1 37 14 37 1 38 19 38 1 39 20 39 1 40 21 40 1 41 21 41 1 42 21 42 1 @SUBSTRUCTURE 1 noname 1