@MOLECULE DB00961 40 41 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8533 -0.3524 0.3156 O.2 1 noname -0.2698 2 C1 -1.9622 -1.2285 0.3442 C.2 1 noname 0.1379 3 N1 -0.7967 -1.1525 -0.4704 N.3 1 noname -0.1374 4 C2 -2.0502 -2.4344 1.2426 C.3 1 noname 0.0840 5 C3 -0.5464 -0.1906 -1.3776 C.2 1 noname -0.0368 6 N2 -3.3608 -2.2258 1.9421 N.3 1 noname -0.2954 7 C4 -1.8716 -3.7139 0.3740 C.3 1 noname -0.0290 8 C5 -1.1900 1.0929 -1.3200 C.2 1 noname -0.0366 9 C6 0.3706 -0.5382 -2.4304 C.2 1 noname -0.0366 10 C7 -4.1434 -3.4492 2.2657 C.3 1 noname -0.0013 11 C8 -3.1440 -1.4492 3.1617 C.3 1 noname -0.0126 12 C9 -3.2413 -4.2658 -0.0394 C.3 1 noname -0.0501 13 C10 -0.9436 2.0422 -2.3473 C.2 1 noname -0.0703 14 C11 -2.0884 1.4181 -0.2160 C.3 1 noname 0.0053 15 C12 0.6177 0.4133 -3.4548 C.2 1 noname -0.0703 16 C13 1.0319 -1.8398 -2.4450 C.3 1 noname 0.0053 17 C14 -4.2841 -4.4607 1.0910 C.3 1 noname -0.0403 18 C15 -0.0460 1.6827 -3.4008 C.2 1 noname -0.0661 19 H1 -0.0728 -1.8530 -0.3971 H 1 noname 0.1371 20 H2 -1.2912 -2.5324 2.0187 H 1 noname 0.0564 21 H3 -1.3740 -3.4059 -0.5455 H 1 noname 0.0287 22 H4 -1.4159 -4.4700 1.0134 H 1 noname 0.0287 23 H5 -3.5647 -3.9522 3.0404 H 1 noname 0.0430 24 H6 -5.1477 -3.0866 2.4846 H 1 noname 0.0430 25 H7 -2.9946 -2.1268 4.0022 H 1 noname 0.0394 26 H8 -2.2617 -0.8208 3.0403 H 1 noname 0.0394 27 H9 -4.0142 -0.8208 3.3518 H 1 noname 0.0394 28 H10 -3.6645 -3.5062 -0.6967 H 1 noname 0.0268 29 H11 -3.0382 -5.2660 -0.4223 H 1 noname 0.0268 30 H12 -1.4291 3.0179 -2.3277 H 1 noname 0.0625 31 H13 -2.4565 0.4971 0.2362 H 1 noname 0.0280 32 H14 -1.5495 1.9999 0.5317 H 1 noname 0.0280 33 H15 -2.9301 1.9999 -0.5919 H 1 noname 0.0280 34 H16 1.3038 0.1738 -4.2671 H 1 noname 0.0625 35 H17 1.2012 -2.1729 -1.4210 H 1 noname 0.0280 36 H18 0.4007 -2.5623 -2.9624 H 1 noname 0.0280 37 H19 1.9876 -1.7559 -2.9624 H 1 noname 0.0280 38 H20 -4.0777 -5.4425 1.5169 H 1 noname 0.0279 39 H21 -5.2536 -4.2566 0.6366 H 1 noname 0.0279 40 H22 0.1398 2.4057 -4.1950 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 8 14 1 14 9 15 2 15 9 16 1 16 10 17 1 17 12 17 1 18 13 18 2 19 15 18 1 20 3 19 1 21 4 20 1 22 7 21 1 23 7 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 16 36 1 38 16 37 1 39 17 38 1 40 17 39 1 41 18 40 1 @SUBSTRUCTURE 1 noname 1