@MOLECULE 91827184 41 45 1 SMALL USER_CHARGES @ATOM 1 O1 1.7396 -1.0974 -0.3505 O.3 1 noname -0.3614 2 O2 3.4703 -0.6987 -2.2998 O.3 1 noname -0.3871 3 O3 0.7391 -2.2007 -4.2573 O.3 1 noname -0.3855 4 C1 1.2669 -0.4565 -1.5554 C.3 1 noname 0.1176 5 C2 0.5328 -1.6004 -0.9256 C.3 1 noname 0.1130 6 C3 2.1238 -0.7874 -2.7716 C.3 1 noname 0.1132 7 C4 0.8120 -3.0616 -1.2067 C.2 1 noname -0.0133 8 C5 1.8685 -2.2034 -3.3793 C.3 1 noname 0.1080 9 C6 1.6498 -3.2668 -2.3465 C.2 1 noname -0.0219 10 C7 0.4139 -4.1676 -0.3497 C.2 1 noname -0.0298 11 C8 1.1731 -5.3940 -0.4929 C.2 1 noname -0.0360 12 C9 2.3196 -4.4958 -2.4970 C.2 1 noname -0.0383 13 C10 -0.6897 -4.1460 0.5754 C.2 1 noname -0.0419 14 C11 2.1452 -5.5100 -1.5433 C.2 1 noname -0.0402 15 C12 0.9067 -6.4949 0.3991 C.2 1 noname -0.0397 16 C13 -1.0206 -5.2688 1.3970 C.2 1 noname -0.0455 17 C14 -0.2293 -6.4456 1.2708 C.2 1 noname -0.0440 18 C15 -1.6041 -2.9783 0.6644 C.3 1 noname 0.0026 19 C16 1.7331 -7.6750 0.4640 C.2 1 noname -0.0454 20 C17 -2.1675 -5.2462 2.3864 C.3 1 noname 0.0021 21 C18 -0.5485 -7.6329 2.0000 C.2 1 noname -0.0474 22 C19 1.3909 -8.7979 1.2413 C.2 1 noname -0.0563 23 C20 0.2199 -8.7904 1.9875 C.2 1 noname -0.0567 24 H1 0.7897 0.5225 -1.4369 H 1 noname 0.0663 25 H2 -0.1899 -1.2423 -0.2237 H 1 noname 0.0684 26 H3 1.9357 -0.0118 -3.5150 H 1 noname 0.0660 27 H4 2.7447 -2.4261 -4.0038 H 1 noname 0.0680 28 H5 2.9547 -4.6761 -3.2875 H 1 noname 0.0626 29 H6 3.4951 0.1937 -1.8881 H 1 noname 0.2107 30 H7 2.7549 -6.3381 -1.6739 H 1 noname 0.0629 31 H8 0.9673 -1.5500 -4.9530 H 1 noname 0.2110 32 H9 -2.0187 -2.6434 -0.3083 H 1 noname 0.0280 33 H10 -2.4215 -3.2081 1.3479 H 1 noname 0.0280 34 H11 -1.0206 -2.1273 1.0156 H 1 noname 0.0280 35 H12 2.6250 -7.7755 -0.0366 H 1 noname 0.0629 36 H13 -2.8856 -6.0244 2.1279 H 1 noname 0.0280 37 H14 -2.6579 -4.2734 2.3520 H 1 noname 0.0280 38 H15 -1.7843 -5.4246 3.3911 H 1 noname 0.0280 39 H16 -1.3597 -7.7314 2.5948 H 1 noname 0.0629 40 H17 1.9694 -9.6407 1.2674 H 1 noname 0.0622 41 H18 -0.0973 -9.5965 2.5247 H 1 noname 0.0622 @BOND 1 4 1 1 2 5 1 1 3 6 2 1 4 2 29 1 5 8 3 1 6 3 31 1 7 4 5 1 8 4 6 1 9 4 24 1 10 5 7 1 11 5 25 1 12 6 8 1 13 6 26 1 14 7 9 2 15 7 10 1 16 8 9 1 17 8 27 1 18 9 12 1 19 10 11 2 20 10 13 1 21 11 14 1 22 11 15 1 23 12 14 2 24 12 28 1 25 13 16 2 26 13 18 1 27 14 30 1 28 15 17 1 29 15 19 2 30 16 17 1 31 16 20 1 32 17 21 2 33 18 32 1 34 18 33 1 35 18 34 1 36 19 22 1 37 19 35 1 38 20 36 1 39 20 37 1 40 20 38 1 41 21 23 1 42 21 39 1 43 22 23 2 44 22 40 1 45 23 41 1 @SUBSTRUCTURE 1 noname 1