@MOLECULE 76968988 43 47 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9583 -0.9674 -4.1883 O.3 1 noname -0.2737 2 O2 -5.2567 -1.8558 1.6257 O.3 1 noname -0.2446 3 O3 -5.8273 -2.3609 -0.6253 O.3 1 noname -0.2456 4 O4 -0.8266 -0.3948 -5.8350 O.3 1 noname -0.2670 5 N1 0.0294 2.8251 -0.2919 N.3 1 noname -0.2986 6 C1 -1.1807 2.0877 -0.7425 C.3 1 noname 0.0396 7 C2 -1.0387 1.3009 -2.0145 C.2 1 noname -0.0425 8 C3 -1.7000 1.2448 0.4205 C.3 1 noname 0.0222 9 C4 0.1350 1.4820 -2.8048 C.2 1 noname -0.0469 10 C5 -2.0617 0.3697 -2.4130 C.2 1 noname 0.0025 11 C6 1.3439 2.3503 -0.7831 C.3 1 noname 0.0026 12 C7 1.3145 2.2395 -2.3265 C.3 1 noname 0.0159 13 C8 -2.7362 0.2766 -0.0175 C.2 1 noname -0.0351 14 C9 -2.9936 -0.0856 -1.3936 C.2 1 noname -0.0391 15 C10 -1.9670 -0.1711 -3.7345 C.2 1 noname 0.0270 16 C11 0.1977 0.9088 -4.0953 C.2 1 noname -0.0254 17 C12 -0.1224 4.2459 -0.6014 C.3 1 noname -0.0127 18 C13 -3.4209 -0.3049 1.0817 C.2 1 noname -0.0140 19 C14 -0.8653 0.1036 -4.5809 C.2 1 noname 0.0259 20 C15 -4.0514 -1.0019 -1.6785 C.2 1 noname 0.0004 21 C16 -4.4471 -1.2140 0.7495 C.2 1 noname 0.0356 22 C17 -4.7706 -1.5350 -0.5758 C.2 1 noname 0.0291 23 C18 -6.3274 -2.1535 0.7220 C.3 1 noname 0.1587 24 C19 -1.4351 0.5255 -6.7290 C.3 1 noname 0.0424 25 H1 -1.9357 2.8569 -0.9191 H 1 noname 0.0521 26 H2 -2.1151 1.8995 1.1867 H 1 noname 0.0335 27 H3 -0.9040 0.6689 0.8926 H 1 noname 0.0335 28 H4 1.5611 1.3728 -0.3527 H 1 noname 0.0434 29 H5 2.1433 3.0279 -0.4833 H 1 noname 0.0434 30 H6 1.3059 3.2385 -2.7624 H 1 noname 0.0329 31 H7 2.2331 1.8073 -2.7233 H 1 noname 0.0329 32 H8 1.0145 1.0754 -4.6831 H 1 noname 0.0654 33 H9 0.7646 4.7864 -0.2711 H 1 noname 0.0394 34 H10 -0.9995 4.6382 -0.0868 H 1 noname 0.0394 35 H11 -0.2454 4.3723 -1.6770 H 1 noname 0.0394 36 H12 -3.1862 -0.0801 2.0485 H 1 noname 0.0654 37 H13 -4.2816 -1.2634 -2.6372 H 1 noname 0.0657 38 H14 -2.7523 -1.2573 -5.1015 H 1 noname 0.2183 39 H15 -7.0420 -1.3304 0.7216 H 1 noname 0.0892 40 H16 -6.8902 -3.0224 1.0630 H 1 noname 0.0892 41 H17 -1.4038 0.1232 -7.7415 H 1 noname 0.0535 42 H18 -2.4719 0.6872 -6.4340 H 1 noname 0.0535 43 H19 -0.8965 1.4727 -6.6976 H 1 noname 0.0535 @BOND 1 1 15 1 2 1 38 1 3 2 21 1 4 2 23 1 5 3 22 1 6 3 23 1 7 4 19 1 8 4 24 1 9 5 6 1 10 5 11 1 11 5 17 1 12 6 7 1 13 6 8 1 14 6 25 1 15 7 9 1 16 7 10 2 17 8 13 1 18 8 26 1 19 8 27 1 20 9 12 1 21 9 16 2 22 10 14 1 23 10 15 1 24 11 12 1 25 11 28 1 26 11 29 1 27 12 30 1 28 12 31 1 29 13 14 1 30 13 18 2 31 14 20 2 32 15 19 2 33 16 19 1 34 16 32 1 35 17 33 1 36 17 34 1 37 17 35 1 38 18 21 1 39 18 36 1 40 20 22 1 41 20 37 1 42 21 22 2 43 23 39 1 44 23 40 1 45 24 41 1 46 24 42 1 47 24 43 1 @SUBSTRUCTURE 1 noname 1