@MOLECULE 109374085 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 1.1710 0.4843 -0.7005 O.3 1 noname 0.0000 2 O2 3.3056 1.8304 -0.7863 O.3 1 noname 0.0000 3 N1 1.1091 -1.1888 0.5449 N.2 1 noname 0.0000 4 N2 0.7118 -0.0532 0.3512 N.2 1 noname 0.0000 5 N3 2.9875 -0.0244 -2.0189 N.2 1 noname 0.0000 6 N4 4.3535 1.7613 -2.8174 N.3 1 noname 0.0000 7 C1 0.4800 -2.0677 1.4597 C.3 1 noname 0.0000 8 C2 -1.0830 -1.8620 1.4753 C.3 1 noname 0.0000 9 C3 -1.7864 -1.8297 0.1489 C.2 1 noname 0.0000 10 C4 1.1041 -2.0252 2.8763 C.3 1 noname 0.0000 11 C5 2.0185 -1.4625 -0.3275 C.2 1 noname 0.0000 12 C6 -3.1556 -1.4393 0.0992 C.2 1 noname 0.0000 13 C7 -1.1707 -2.1506 -1.0882 C.2 1 noname 0.0000 14 C8 2.0966 -0.3893 -1.1129 C.2 1 noname 0.0000 15 C9 -3.8523 -1.3938 -1.1163 C.2 1 noname 0.0000 16 C10 -1.8384 -2.0305 -2.3124 C.2 1 noname 0.0000 17 C11 -3.1968 -1.6805 -2.3282 C.2 1 noname 0.0000 18 C12 3.5637 1.1462 -1.9030 C.2 1 noname 0.0000 19 C13 4.9901 3.0208 -2.7725 C.2 1 noname 0.0000 20 C14 6.0169 3.2673 -3.7139 C.2 1 noname 0.0000 21 C15 4.6098 4.1334 -1.9414 C.2 1 noname 0.0000 22 C16 6.6192 4.5390 -3.8464 C.2 1 noname 0.0000 23 C17 5.2443 5.3822 -2.0354 C.2 1 noname 0.0000 24 C18 6.2322 5.5958 -2.9994 C.2 1 noname 0.0000 25 H1 0.6361 -3.0932 1.1150 H 1 noname 0.0000 26 H2 -1.5322 -2.6476 2.0894 H 1 noname 0.0000 27 H3 -1.2936 -0.9126 1.9802 H 1 noname 0.0000 28 H4 0.5853 -2.7314 3.5309 H 1 noname 0.0000 29 H5 1.0322 -1.0264 3.3081 H 1 noname 0.0000 30 H6 2.1555 -2.3189 2.8301 H 1 noname 0.0000 31 H7 2.5769 -2.2774 -0.3690 H 1 noname 0.0000 32 H8 -3.6459 -1.1876 0.9606 H 1 noname 0.0000 33 H9 -0.2137 -2.4869 -1.1304 H 1 noname 0.0000 34 H10 -4.8464 -1.1507 -1.1302 H 1 noname 0.0000 35 H11 -1.3435 -2.2122 -3.1891 H 1 noname 0.0000 36 H12 -3.6998 -1.6461 -3.2140 H 1 noname 0.0000 37 H13 4.3903 1.3300 -3.6886 H 1 noname 0.0000 38 H14 6.3329 2.5355 -4.3663 H 1 noname 0.0000 39 H15 3.8343 4.0912 -1.2838 H 1 noname 0.0000 40 H16 7.3280 4.7193 -4.5559 H 1 noname 0.0000 41 H17 4.9408 6.1381 -1.4164 H 1 noname 0.0000 42 H18 6.6432 6.5214 -3.0777 H 1 noname 0.0000 43 H19 3.9988 2.4898 -0.6962 H 1 noname 0.0000 @BOND 1 1 4 1 2 1 14 1 3 2 18 1 4 2 43 1 5 3 4 2 6 3 7 1 7 3 11 1 8 5 14 1 9 5 18 2 10 6 18 1 11 6 19 1 12 6 37 1 13 7 8 1 14 7 10 1 15 7 25 1 16 8 9 1 17 8 26 1 18 8 27 1 19 9 12 2 20 9 13 1 21 10 28 1 22 10 29 1 23 10 30 1 24 11 14 2 25 11 31 1 26 12 15 1 27 12 32 1 28 13 16 2 29 13 33 1 30 15 17 2 31 15 34 1 32 16 17 1 33 16 35 1 34 17 36 1 35 19 20 2 36 19 21 1 37 20 22 1 38 20 38 1 39 21 23 2 40 21 39 1 41 22 24 2 42 22 40 1 43 23 24 1 44 23 41 1 45 24 42 1 @SUBSTRUCTURE 1 noname 1