@MOLECULE 72941643 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 1.0501 2.3390 -0.3224 O.3 1 noname -0.2859 2 C1 0.1901 0.0200 -2.0686 C.3 1 noname 0.0491 3 C2 2.5717 1.6974 2.0631 C.3 1 noname 0.0491 4 C3 0.2389 0.1090 -0.5555 C.2 1 noname -0.0278 5 C4 1.4186 0.8940 1.4835 C.2 1 noname -0.0278 6 C5 0.9433 1.1014 0.1686 C.2 1 noname -0.0109 7 C6 -0.4672 -0.8232 0.2449 C.2 1 noname -0.0607 8 C7 0.6808 -0.0442 2.2441 C.2 1 noname -0.0607 9 C8 -0.3412 -0.8279 1.6496 C.2 1 noname -0.0711 10 C9 0.6342 1.2655 -2.7977 C.2 1 noname -0.0533 11 C10 3.8406 1.8390 1.2219 C.2 1 noname -0.0533 12 C11 0.9283 -1.2358 -2.6211 C.3 1 noname -0.0542 13 C12 2.0310 3.0455 2.6027 C.3 1 noname -0.0542 14 C13 -1.2710 -1.6081 2.4899 C.3 1 noname -0.0042 15 C14 1.9960 1.6566 -2.9075 C.2 1 noname -0.0583 16 C15 -0.3436 2.1462 -3.3103 C.2 1 noname -0.0583 17 C16 4.9641 1.0047 1.4742 C.2 1 noname -0.0583 18 C17 3.9832 2.7903 0.1732 C.2 1 noname -0.0583 19 C18 2.3421 2.9227 -3.4182 C.2 1 noname -0.0616 20 C19 0.0063 3.3905 -3.8622 C.2 1 noname -0.0616 21 C20 6.1332 1.0632 0.6863 C.2 1 noname -0.0616 22 C21 5.1262 2.7961 -0.6630 C.2 1 noname -0.0616 23 C22 1.3480 3.7897 -3.8934 C.2 1 noname -0.0647 24 C23 6.2131 1.9484 -0.3980 C.2 1 noname -0.0647 25 H1 -0.8610 -0.1491 -2.3236 H 1 noname 0.0400 26 H2 2.8780 1.1699 2.9707 H 1 noname 0.0400 27 H3 -1.1145 -1.4665 -0.2150 H 1 noname 0.0629 28 H4 0.8535 -0.1122 3.2518 H 1 noname 0.0629 29 H5 0.8563 -1.2709 -3.7117 H 1 noname 0.0240 30 H6 0.4731 -2.1490 -2.2343 H 1 noname 0.0240 31 H7 1.9836 -1.2365 -2.3412 H 1 noname 0.0240 32 H8 2.8360 3.6332 3.0456 H 1 noname 0.0240 33 H9 1.5598 3.6358 1.8153 H 1 noname 0.0240 34 H10 1.2809 2.8618 3.3787 H 1 noname 0.0240 35 H11 -1.8165 -0.9326 3.1512 H 1 noname 0.0279 36 H12 -2.0044 -2.1462 1.8891 H 1 noname 0.0279 37 H13 -0.7117 -2.3252 3.0850 H 1 noname 0.0279 38 H14 2.7452 1.0512 -2.5672 H 1 noname 0.0625 39 H15 -1.3335 1.9023 -3.2620 H 1 noname 0.0625 40 H16 4.9542 0.3558 2.2636 H 1 noname 0.0625 41 H17 3.2674 3.4903 0.0153 H 1 noname 0.0625 42 H18 1.9262 2.3303 -0.7394 H 1 noname 0.2182 43 H19 3.3191 3.2214 -3.4342 H 1 noname 0.0622 44 H20 -0.7221 4.0068 -4.2233 H 1 noname 0.0622 45 H21 6.9432 0.4867 0.9303 H 1 noname 0.0622 46 H22 5.1755 3.4071 -1.4833 H 1 noname 0.0622 47 H23 1.5996 4.7119 -4.2591 H 1 noname 0.0622 48 H24 7.0752 2.0053 -0.9631 H 1 noname 0.0622 @BOND 1 1 6 1 2 1 42 1 3 2 4 1 4 2 10 1 5 2 12 1 6 2 25 1 7 3 5 1 8 3 11 1 9 3 13 1 10 3 26 1 11 4 6 2 12 4 7 1 13 5 6 1 14 5 8 2 15 7 9 2 16 7 27 1 17 8 9 1 18 8 28 1 19 9 14 1 20 10 15 2 21 10 16 1 22 11 17 2 23 11 18 1 24 12 29 1 25 12 30 1 26 12 31 1 27 13 32 1 28 13 33 1 29 13 34 1 30 14 35 1 31 14 36 1 32 14 37 1 33 15 19 1 34 15 38 1 35 16 20 2 36 16 39 1 37 17 21 1 38 17 40 1 39 18 22 2 40 18 41 1 41 19 23 2 42 19 43 1 43 20 23 1 44 20 44 1 45 21 24 2 46 21 45 1 47 22 24 1 48 22 46 1 49 23 47 1 50 24 48 1 @SUBSTRUCTURE 1 noname 1