@MOLECULE 68026984 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2615 0.7514 0.1168 O.3 1 noname -0.2726 2 O2 -0.6169 -2.2370 -3.6207 O.3 1 noname -0.2857 3 O3 -5.3109 -1.6288 3.9838 O.3 1 noname -0.2865 4 O4 1.1812 1.2373 7.7629 O.3 1 noname -0.2866 5 C1 0.0204 -1.4736 1.9650 C.3 1 noname 0.0452 6 C2 0.8482 -0.1640 2.2637 C.3 1 noname 0.0352 7 C3 -0.0283 -1.7004 0.4853 C.2 1 noname -0.0376 8 C4 0.2811 1.0389 1.4470 C.3 1 noname 0.0612 9 C5 -1.4499 -1.5164 2.5218 C.2 1 noname -0.0642 10 C6 0.9393 0.2193 3.7677 C.2 1 noname -0.0652 11 C7 -0.2973 -0.5503 -0.3600 C.2 1 noname 0.0003 12 C8 0.1400 -3.0085 -0.0845 C.2 1 noname -0.0517 13 C9 -0.5525 -0.7332 -1.7569 C.2 1 noname -0.0027 14 C10 -1.8238 -2.5078 3.4216 C.2 1 noname -0.0473 15 C11 -2.3755 -0.5629 2.1141 C.2 1 noname -0.0473 16 C12 1.5166 -0.6609 4.6755 C.2 1 noname -0.0489 17 C13 0.4433 1.4421 4.2046 C.2 1 noname -0.0489 18 C14 -0.4095 -2.0450 -2.3006 C.2 1 noname -0.0068 19 C15 -0.0534 -3.1555 -1.4850 C.2 1 noname -0.0461 20 C16 -0.9479 0.3904 -2.6011 C.3 1 noname 0.0204 21 C17 -3.1232 -2.5456 3.9136 C.2 1 noname -0.0317 22 C18 -3.6749 -0.6007 2.6062 C.2 1 noname -0.0317 23 C19 1.5980 -0.3183 6.0201 C.2 1 noname -0.0321 24 C20 0.5248 1.7847 5.5492 C.2 1 noname -0.0321 25 C21 -4.0488 -1.5921 3.5059 C.2 1 noname -0.0037 26 C22 1.1021 0.9045 6.4570 C.2 1 noname -0.0048 27 H1 0.5412 -2.3240 2.4311 H 1 noname 0.0410 28 H2 1.8947 -0.3098 1.9332 H 1 noname 0.0386 29 H3 -0.4701 1.5595 2.0410 H 1 noname 0.0578 30 H4 1.0701 1.7836 1.3414 H 1 noname 0.0578 31 H5 0.3905 -3.8073 0.4982 H 1 noname 0.0627 32 H6 -1.1446 -3.2075 3.7207 H 1 noname 0.0626 33 H7 -2.1011 0.1646 1.4539 H 1 noname 0.0626 34 H8 1.8806 -1.5582 4.3549 H 1 noname 0.0626 35 H9 0.0197 2.0880 3.5384 H 1 noname 0.0626 36 H10 0.0652 -4.0737 -1.9132 H 1 noname 0.0650 37 H11 -1.8787 0.8164 -2.2266 H 1 noname 0.0281 38 H12 -1.0931 0.0429 -3.6240 H 1 noname 0.0281 39 H13 -0.1672 1.1508 -2.5831 H 1 noname 0.0281 40 H14 -3.3976 -3.2730 4.5739 H 1 noname 0.0650 41 H15 -4.3541 0.0990 2.3070 H 1 noname 0.0650 42 H16 2.0217 -0.9642 6.6862 H 1 noname 0.0650 43 H17 0.1608 2.6820 5.8698 H 1 noname 0.0650 44 H18 -0.4817 -3.1828 -3.8384 H 1 noname 0.2182 45 H19 -5.4045 -2.3841 4.6012 H 1 noname 0.2181 46 H20 1.6122 0.5108 8.2597 H 1 noname 0.2181 @BOND 1 1 8 1 2 1 11 1 3 2 18 1 4 2 44 1 5 3 25 1 6 3 45 1 7 4 26 1 8 4 46 1 9 5 6 1 10 5 7 1 11 5 9 1 12 5 27 1 13 6 8 1 14 6 10 1 15 6 28 1 16 7 11 2 17 7 12 1 18 8 29 1 19 8 30 1 20 9 14 2 21 9 15 1 22 10 16 2 23 10 17 1 24 11 13 1 25 12 19 2 26 12 31 1 27 13 18 2 28 13 20 1 29 14 21 1 30 14 32 1 31 15 22 2 32 15 33 1 33 16 23 1 34 16 34 1 35 17 24 2 36 17 35 1 37 18 19 1 38 19 36 1 39 20 37 1 40 20 38 1 41 20 39 1 42 21 25 2 43 21 40 1 44 22 25 1 45 22 41 1 46 23 26 2 47 23 42 1 48 24 26 1 49 24 43 1 @SUBSTRUCTURE 1 noname 1