@MOLECULE 90479440 50 50 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1282 -2.3371 0.0928 O.3 1 noname -0.2052 2 O2 3.3767 -0.4074 -0.2836 O.3 1 noname -0.2647 3 O3 1.8145 -2.2716 -1.0446 O.2 1 noname -0.2561 4 N1 -0.1310 -5.1928 2.4234 N.3 1 noname -0.3015 5 N2 1.2630 3.8000 0.2365 N.3 1 noname -0.1499 6 C1 -0.2954 -3.8041 1.9970 C.3 1 noname 0.0224 7 C2 -0.4433 -5.3056 3.8472 C.3 1 noname -0.0046 8 C3 1.2500 -5.6133 2.1926 C.3 1 noname -0.0046 9 C4 0.0314 -3.6860 0.5070 C.3 1 noname 0.0695 10 C5 1.4220 -7.0666 2.6388 C.3 1 noname -0.0524 11 C6 -1.8886 -4.8656 4.0888 C.3 1 noname -0.0524 12 C7 5.0538 -1.6662 0.9033 C.3 1 noname -0.0293 13 C8 3.7789 -0.8273 1.0119 C.3 1 noname 0.0534 14 C9 5.4871 -2.1186 2.2991 C.3 1 noname -0.0539 15 C10 1.0072 -0.2826 -0.2547 C.2 1 noname -0.0133 16 C11 2.2518 0.3327 -0.1877 C.2 1 noname 0.0463 17 C12 0.9208 -1.6600 -0.4204 C.2 1 noname 0.0912 18 C13 2.3381 1.7101 -0.0220 C.2 1 noname -0.0247 19 C14 -0.1511 0.4795 -0.1559 C.2 1 noname -0.0004 20 C15 6.7621 -2.9574 2.1904 C.3 1 noname -0.0653 21 C16 1.1798 2.4722 0.0768 C.2 1 noname -0.0021 22 C17 -0.0648 1.8569 0.0098 C.2 1 noname -0.0637 23 H1 -1.3250 -3.4906 2.1691 H 1 noname 0.0454 24 H2 0.3789 -3.1663 2.5685 H 1 noname 0.0454 25 H3 1.4828 -5.5292 1.1311 H 1 noname 0.0427 26 H4 1.9244 -4.9755 2.7641 H 1 noname 0.0427 27 H5 -0.3207 -6.3410 4.1651 H 1 noname 0.0427 28 H6 0.2310 -4.6678 4.4187 H 1 noname 0.0427 29 H7 -0.6429 -4.3238 -0.0645 H 1 noname 0.0586 30 H8 1.0611 -3.9995 0.3349 H 1 noname 0.0586 31 H9 2.4517 -7.3801 2.4667 H 1 noname 0.0243 32 H10 0.7477 -7.7044 2.0673 H 1 noname 0.0243 33 H11 1.1892 -7.1507 3.7004 H 1 noname 0.0243 34 H12 -2.1214 -4.9497 5.1503 H 1 noname 0.0243 35 H13 -2.5629 -5.5034 3.5173 H 1 noname 0.0243 36 H14 -2.0111 -3.8302 3.7709 H 1 noname 0.0243 37 H15 4.8616 -2.5404 0.2813 H 1 noname 0.0290 38 H16 5.8456 -1.0672 0.4533 H 1 noname 0.0290 39 H17 2.9871 -1.4263 1.4618 H 1 noname 0.0571 40 H18 3.9711 0.0469 1.6339 H 1 noname 0.0571 41 H19 4.6954 -2.7176 2.7490 H 1 noname 0.0264 42 H20 5.6793 -1.2443 2.9211 H 1 noname 0.0264 43 H21 3.2514 2.1616 0.0272 H 1 noname 0.0667 44 H22 -1.0644 0.0280 -0.2051 H 1 noname 0.0632 45 H23 7.0708 -3.2798 3.1849 H 1 noname 0.0230 46 H24 6.5698 -3.8317 1.5685 H 1 noname 0.0230 47 H25 7.5538 -2.3585 1.7405 H 1 noname 0.0230 48 H26 -0.9147 2.4161 0.0822 H 1 noname 0.0639 49 H27 2.1959 4.0647 0.2630 H 1 noname 0.1242 50 H28 0.8313 4.0534 1.0674 H 1 noname 0.1242 @BOND 1 1 9 1 2 1 17 1 3 2 13 1 4 2 16 1 5 3 17 2 6 4 6 1 7 4 7 1 8 4 8 1 9 5 21 1 10 5 49 1 11 5 50 1 12 6 9 1 13 6 23 1 14 6 24 1 15 7 11 1 16 7 27 1 17 7 28 1 18 8 10 1 19 8 25 1 20 8 26 1 21 9 29 1 22 9 30 1 23 10 31 1 24 10 32 1 25 10 33 1 26 11 34 1 27 11 35 1 28 11 36 1 29 12 13 1 30 12 14 1 31 12 37 1 32 12 38 1 33 13 39 1 34 13 40 1 35 14 20 1 36 14 41 1 37 14 42 1 38 15 16 2 39 15 17 1 40 15 19 1 41 16 18 1 42 18 21 2 43 18 43 1 44 19 22 2 45 19 44 1 46 20 45 1 47 20 46 1 48 20 47 1 49 21 22 1 50 22 48 1 @SUBSTRUCTURE 1 noname 1