@MOLECULE 76956224 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 2.5591 -0.5303 0.8368 S.3 1 noname -0.1316 2 O1 -1.8202 1.2731 1.0253 O.2 1 noname -0.2863 3 O2 -2.1173 -2.1841 1.6743 O.3 1 noname -0.1817 4 O3 0.7488 1.6753 3.5442 O.2 1 noname -0.2854 5 O4 -0.3378 -3.5626 1.7481 O.2 1 noname -0.2450 6 O5 -3.6845 -2.5420 0.0031 O.3 1 noname -0.3579 7 O6 4.1837 5.8995 6.8933 O.3 1 noname -0.2861 8 N1 -0.0591 -0.4240 0.3993 N.3 1 noname -0.0431 9 N2 1.5406 2.2586 1.3095 N.3 1 noname -0.0399 10 N3 1.3482 4.5838 1.4990 N.3 1 noname -0.2846 11 C1 1.1725 0.2387 -0.1049 C.3 1 noname 0.0890 12 C2 0.6251 1.6264 0.2826 C.3 1 noname 0.1179 13 C3 0.1831 -1.2040 1.6792 C.3 1 noname 0.1184 14 C4 1.6108 -1.7840 1.7577 C.3 1 noname 0.0376 15 C5 -0.6862 0.8989 0.6558 C.2 1 noname 0.0605 16 C6 2.1770 3.5270 0.9124 C.3 1 noname 0.0744 17 C7 1.0219 2.5223 2.6664 C.2 1 noname 0.0624 18 C8 0.8864 4.0387 2.7806 C.3 1 noname 0.1087 19 C9 2.0736 -1.8042 3.2159 C.3 1 noname -0.0486 20 C10 1.6738 -3.1302 1.0333 C.3 1 noname -0.0486 21 C11 -0.7844 -2.3960 1.7027 C.2 1 noname 0.1579 22 C12 3.5865 3.5973 1.5033 C.3 1 noname -0.0329 23 C13 2.2637 3.6889 -0.6065 C.3 1 noname -0.0329 24 C14 1.7476 4.5247 3.8548 C.2 1 noname -0.0559 25 C15 1.8602 5.8897 4.0915 C.2 1 noname -0.0408 26 C16 2.4549 3.6223 4.6407 C.2 1 noname -0.0408 27 C17 -2.9763 -3.1440 1.0766 C.3 1 noname 0.1552 28 C18 2.6801 6.3524 5.1142 C.2 1 noname -0.0293 29 C19 3.2748 4.0850 5.6633 C.2 1 noname -0.0293 30 C20 3.3874 5.4501 5.9001 C.2 1 noname -0.0013 31 C21 -4.5435 -3.5020 -0.5946 C.3 1 noname 0.0385 32 H1 1.3112 0.1480 -1.1911 H 1 noname 0.0611 33 H2 0.4318 2.2618 -0.5960 H 1 noname 0.0595 34 H3 0.0213 -0.6162 2.5980 H 1 noname 0.0595 35 H4 -0.1307 4.3479 3.0213 H 1 noname 0.0614 36 H5 0.5435 4.7608 0.8943 H 1 noname 0.1251 37 H6 1.5062 -2.5542 3.7668 H 1 noname 0.0245 38 H7 1.9093 -0.8237 3.6628 H 1 noname 0.0245 39 H8 3.1349 -2.0490 3.2569 H 1 noname 0.0245 40 H9 1.1033 -3.8712 1.5933 H 1 noname 0.0245 41 H10 1.2509 -3.0253 0.0342 H 1 noname 0.0245 42 H11 2.7120 -3.4531 0.9564 H 1 noname 0.0245 43 H12 2.7406 4.6398 -0.8440 H 1 noname 0.0263 44 H13 1.2603 3.6694 -1.0319 H 1 noname 0.0263 45 H14 2.8520 2.8727 -1.0259 H 1 noname 0.0263 46 H15 4.0573 4.5355 1.2096 H 1 noname 0.0263 47 H16 3.5278 3.5450 2.5905 H 1 noname 0.0263 48 H17 4.1787 2.7614 1.1308 H 1 noname 0.0263 49 H18 1.3412 6.5519 3.5148 H 1 noname 0.0627 50 H19 2.3722 2.6206 4.4669 H 1 noname 0.0627 51 H20 -3.6849 -3.5099 1.8196 H 1 noname 0.0888 52 H21 -2.3833 -3.9769 0.6990 H 1 noname 0.0888 53 H22 2.7627 7.3541 5.2879 H 1 noname 0.0650 54 H23 3.7938 3.4229 6.2400 H 1 noname 0.0650 55 H24 4.1481 6.8784 6.9229 H 1 noname 0.2181 56 H25 -5.0871 -3.0399 -1.4186 H 1 noname 0.0530 57 H26 -5.2521 -3.8679 0.1484 H 1 noname 0.0530 58 H27 -3.9505 -4.3349 -0.9722 H 1 noname 0.0530 @BOND 1 1 11 1 2 1 14 1 3 2 15 2 4 3 21 1 5 3 27 1 6 4 17 2 7 5 21 2 8 6 27 1 9 6 31 1 10 7 30 1 11 7 55 1 12 8 11 1 13 8 13 1 14 8 15 1 15 12 9 1 16 9 16 1 17 9 17 1 18 10 16 1 19 10 18 1 20 10 36 1 21 11 12 1 22 11 32 1 23 12 15 1 24 12 33 1 25 13 14 1 26 13 21 1 27 13 34 1 28 14 19 1 29 14 20 1 30 16 22 1 31 16 23 1 32 17 18 1 33 18 24 1 34 18 35 1 35 19 37 1 36 19 38 1 37 19 39 1 38 20 40 1 39 20 41 1 40 20 42 1 41 22 46 1 42 22 47 1 43 22 48 1 44 23 43 1 45 23 44 1 46 23 45 1 47 24 25 2 48 24 26 1 49 25 28 1 50 25 49 1 51 26 29 2 52 26 50 1 53 27 51 1 54 27 52 1 55 28 30 2 56 28 53 1 57 29 30 1 58 29 54 1 59 31 56 1 60 31 57 1 61 31 58 1 @SUBSTRUCTURE 1 noname 1