@MOLECULE 72941644 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 1.6068 1.4739 -1.2225 O.3 1 noname -0.2859 2 C1 -0.3550 -0.6077 -1.5153 C.3 1 noname 0.0491 3 C2 2.9762 2.3487 1.1246 C.3 1 noname 0.0491 4 C3 0.1627 -0.0402 -0.1849 C.2 1 noname -0.0278 5 C4 1.8113 1.3733 1.1073 C.2 1 noname -0.0278 6 C5 1.2016 0.9188 -0.0925 C.2 1 noname -0.0109 7 C6 -0.3788 -0.4361 1.0654 C.2 1 noname -0.0607 8 C7 1.2389 0.9098 2.3101 C.2 1 noname -0.0607 9 C8 0.1200 0.0463 2.3034 C.2 1 noname -0.0711 10 C9 -0.2221 0.2311 -2.7908 C.2 1 noname -0.0533 11 C10 2.5164 3.7803 0.9549 C.2 1 noname -0.0533 12 C11 0.1624 -2.0582 -1.7040 C.3 1 noname -0.0542 13 C12 4.1800 1.9407 0.2044 C.3 1 noname -0.0542 14 C13 -0.5362 -0.3243 3.5818 C.3 1 noname -0.0042 15 C14 -1.3388 0.9679 -3.2699 C.2 1 noname -0.0583 16 C15 0.9995 0.4099 -3.5095 C.2 1 noname -0.0583 17 C16 2.7830 4.7456 1.9625 C.2 1 noname -0.0583 18 C17 1.7829 4.2416 -0.1748 C.2 1 noname -0.0583 19 C18 -1.1890 2.0135 -4.2041 C.2 1 noname -0.0616 20 C19 1.1487 1.4279 -4.4740 C.2 1 noname -0.0616 21 C20 2.2703 6.0555 1.8760 C.2 1 noname -0.0616 22 C21 1.2530 5.5330 -0.2640 C.2 1 noname -0.0616 23 C22 0.0654 2.2627 -4.7857 C.2 1 noname -0.0647 24 C23 1.4927 6.4381 0.7713 C.2 1 noname -0.0647 25 H1 -1.4279 -0.7527 -1.3693 H 1 noname 0.0400 26 H2 3.4450 2.2622 2.1128 H 1 noname 0.0400 27 H3 -1.1677 -1.0846 1.0770 H 1 noname 0.0629 28 H4 1.6243 1.2252 3.2056 H 1 noname 0.0629 29 H5 -0.2111 -2.4758 -2.6418 H 1 noname 0.0240 30 H6 -0.1965 -2.6962 -0.8917 H 1 noname 0.0240 31 H7 1.2530 -2.0911 -1.7107 H 1 noname 0.0240 32 H8 5.0026 2.6652 0.3309 H 1 noname 0.0240 33 H9 3.9424 1.9375 -0.8577 H 1 noname 0.0240 34 H10 4.5353 0.9324 0.5020 H 1 noname 0.0240 35 H11 -1.5703 0.0242 3.5765 H 1 noname 0.0279 36 H12 -0.5253 -1.4060 3.7168 H 1 noname 0.0279 37 H13 -0.0387 0.1295 4.4419 H 1 noname 0.0279 38 H14 -2.2771 0.7669 -2.9246 H 1 noname 0.0625 39 H15 1.8345 -0.1294 -3.2623 H 1 noname 0.0625 40 H16 3.3487 4.4971 2.7735 H 1 noname 0.0625 41 H17 1.6004 3.6638 -0.9707 H 1 noname 0.0625 42 H18 2.4928 1.1153 -1.4193 H 1 noname 0.2182 43 H19 -1.9898 2.5957 -4.4520 H 1 noname 0.0622 44 H20 2.0538 1.5843 -4.9276 H 1 noname 0.0622 45 H21 2.4530 6.7285 2.6190 H 1 noname 0.0622 46 H22 0.6962 5.8013 -1.0809 H 1 noname 0.0622 47 H23 0.1814 3.0402 -5.4404 H 1 noname 0.0622 48 H24 1.1029 7.3778 0.7138 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