@MOLECULE 90478706 29 30 1 SMALL USER_CHARGES @ATOM 1 O1 1.7706 -0.2558 1.9630 O.3 1 noname -0.3637 2 O2 0.1676 1.9553 -1.4145 O.3 1 noname -0.3637 3 O3 0.8434 -2.1695 -1.3064 O.3 1 noname -0.3531 4 O4 0.6024 -4.2124 -2.3323 O.3 1 noname -0.3295 5 O5 0.1511 -6.2017 -3.1445 O.3 1 noname -0.3704 6 N1 0.5372 1.0584 0.5968 N.3 1 noname -0.2448 7 C1 1.1186 0.0692 -0.2623 C.3 1 noname 0.0954 8 C2 1.1761 0.9274 -1.5553 C.3 1 noname 0.0716 9 C3 2.3568 -0.1305 0.6365 C.3 1 noname 0.0716 10 C4 0.2610 -1.2191 -0.4128 C.3 1 noname 0.0726 11 C5 -0.5062 1.7522 -0.1521 C.3 1 noname 0.1017 12 C6 0.6280 0.6386 1.9991 C.3 1 noname 0.1017 13 C7 0.0388 -3.3338 -1.3881 C.3 1 noname 0.1494 14 C8 -0.3627 -5.2295 -2.2653 C.3 1 noname 0.1461 15 H1 0.9711 0.3213 -2.4382 H 1 noname 0.0588 16 H2 2.1487 1.3875 -1.7211 H 1 noname 0.0588 17 H3 2.9360 -0.9944 0.3015 H 1 noname 0.0588 18 H4 3.0405 0.7207 0.6364 H 1 noname 0.0588 19 H5 -0.7217 -0.9259 -0.7863 H 1 noname 0.0588 20 H6 0.1262 -1.6965 0.5636 H 1 noname 0.0588 21 H7 -1.4161 1.1595 -0.2966 H 1 noname 0.0741 22 H8 -0.8250 2.6712 0.3398 H 1 noname 0.0741 23 H9 -0.2657 0.0757 2.2684 H 1 noname 0.0741 24 H10 0.7341 1.5153 2.6380 H 1 noname 0.0741 25 H11 -0.9677 -3.0585 -1.7033 H 1 noname 0.0884 26 H12 -0.0710 -3.8117 -0.4146 H 1 noname 0.0884 27 H13 -1.3114 -4.8562 -2.6508 H 1 noname 0.0881 28 H14 -0.4903 -5.5919 -1.2452 H 1 noname 0.0881 29 H15 -0.4567 -6.9699 -3.1734 H 1 noname 0.2130 @BOND 1 1 9 1 2 1 12 1 3 2 8 1 4 2 11 1 5 3 10 1 6 3 13 1 7 4 13 1 8 4 14 1 9 5 14 1 10 5 29 1 11 6 7 1 12 6 11 1 13 6 12 1 14 7 8 1 15 7 9 1 16 7 10 1 17 8 15 1 18 8 16 1 19 9 17 1 20 9 18 1 21 10 19 1 22 10 20 1 23 11 21 1 24 11 22 1 25 12 23 1 26 12 24 1 27 13 25 1 28 13 26 1 29 14 27 1 30 14 28 1 @SUBSTRUCTURE 1 noname 1