@MOLECULE 91810505 41 41 1 SMALL USER_CHARGES @ATOM 1 O1 -3.0391 -3.1498 -1.0456 O.3 1 noname -0.2717 2 O2 -2.1897 -0.5050 1.3180 O.3 1 noname -0.3892 3 N1 -0.4118 -2.5372 2.1897 N.3 1 noname -0.3118 4 C1 -1.6283 -2.8450 1.4394 C.3 1 noname 0.0239 5 C2 -1.9779 -1.6663 0.5288 C.3 1 noname 0.0904 6 C3 -0.0778 -3.6635 3.0599 C.3 1 noname 0.0012 7 C4 -3.2509 -1.9885 -0.2564 C.3 1 noname 0.0806 8 C5 1.1953 -3.3413 3.8450 C.3 1 noname -0.0500 9 C6 0.1504 -4.9148 2.2095 C.3 1 noname -0.0500 10 C7 -4.1624 -3.4341 -1.7384 C.2 1 noname 0.0052 11 C8 -4.3543 -2.8923 -3.0040 C.2 1 noname -0.0226 12 C9 -3.3410 -2.0157 -3.5841 C.3 1 noname -0.0074 13 C10 -5.1271 -4.2686 -1.1861 C.2 1 noname -0.0290 14 C11 -5.5108 -3.1850 -3.7173 C.2 1 noname -0.0463 15 C12 -6.2837 -4.5613 -1.8994 C.2 1 noname -0.0517 16 C13 -6.4755 -4.0195 -3.1650 C.2 1 noname -0.0709 17 C14 -2.4003 -2.7987 -4.3236 C.2 1 noname -0.0926 18 C15 -1.1141 -2.7878 -3.9851 C.2 1 noname -0.0973 19 H1 -1.1574 -1.4885 -0.1665 H 1 noname 0.0638 20 H2 -2.4487 -3.0229 2.1347 H 1 noname 0.0455 21 H3 -1.4657 -3.7365 0.8336 H 1 noname 0.0455 22 H4 -0.8982 -3.8413 3.7551 H 1 noname 0.0459 23 H5 -0.5642 -1.7013 2.7577 H 1 noname 0.1225 24 H6 -4.0714 -2.1663 0.4388 H 1 noname 0.0599 25 H7 -3.5000 -1.1488 -0.9052 H 1 noname 0.0599 26 H8 1.4443 -4.1811 4.4938 H 1 noname 0.0246 27 H9 1.0327 -2.4499 4.4508 H 1 noname 0.0246 28 H10 2.0157 -3.1635 3.1498 H 1 noname 0.0246 29 H11 0.3995 -5.7545 2.8583 H 1 noname 0.0246 30 H12 -0.7565 -5.1443 1.6502 H 1 noname 0.0246 31 H13 0.9709 -4.7370 1.5143 H 1 noname 0.0246 32 H14 -2.4136 0.2500 0.7347 H 1 noname 0.2106 33 H15 -3.8197 -1.2981 -4.2503 H 1 noname 0.0360 34 H16 -2.8228 -1.4822 -2.7872 H 1 noname 0.0360 35 H17 -4.9863 -4.6662 -0.2574 H 1 noname 0.0650 36 H18 -5.6516 -2.7874 -4.6460 H 1 noname 0.0626 37 H19 -6.9916 -5.1737 -1.4941 H 1 noname 0.0623 38 H20 -7.3242 -4.2343 -3.6884 H 1 noname 0.0622 39 H21 -2.7064 -3.3489 -5.0877 H 1 noname 0.0573 40 H22 -0.8080 -2.2376 -3.2210 H 1 noname 0.0534 41 H23 -0.4629 -3.3298 -4.4971 H 1 noname 0.0534 @BOND 1 1 7 1 2 1 10 1 3 2 5 1 4 2 32 1 5 3 4 1 6 3 6 1 7 3 23 1 8 4 5 1 9 4 20 1 10 4 21 1 11 5 7 1 12 5 19 1 13 6 8 1 14 6 9 1 15 6 22 1 16 7 24 1 17 7 25 1 18 8 26 1 19 8 27 1 20 8 28 1 21 9 29 1 22 9 30 1 23 9 31 1 24 10 11 1 25 10 13 2 26 11 12 1 27 11 14 2 28 12 17 1 29 12 33 1 30 12 34 1 31 13 15 1 32 13 35 1 33 14 16 1 34 14 36 1 35 15 16 2 36 15 37 1 37 16 38 1 38 17 18 2 39 17 39 1 40 18 40 1 41 18 41 1 @SUBSTRUCTURE 1 noname 1