@MOLECULE DB07265 46 50 1 SMALL USER_CHARGES @ATOM 1 O1 1.9551 -1.3947 0.2269 O.2 1 noname -0.2873 2 C1 1.4484 -0.2667 0.0439 C.2 1 noname 0.0597 3 N1 2.0207 0.8636 -0.7257 N.3 1 noname 0.0772 4 C2 0.1686 0.2199 0.5408 C.2 1 noname 0.0261 5 C3 0.9802 1.8866 -0.9337 C.2 1 noname 0.0637 6 C4 -0.7537 -0.4508 1.3889 C.2 1 noname 0.0126 7 C5 -0.0593 1.4995 0.0191 C.2 1 noname 0.0425 8 O2 0.9852 2.8500 -1.7303 O.2 1 noname -0.2868 9 C6 -0.5079 -1.7471 1.8261 C.2 1 noname -0.0396 10 C7 -1.9366 0.2399 1.7791 C.2 1 noname -0.0223 11 C8 -1.2222 2.1950 0.4242 C.2 1 noname 0.0045 12 C9 -1.4223 -2.3862 2.6552 C.2 1 noname -0.0431 13 C10 0.6525 -2.4045 1.4342 C.2 1 noname -0.0431 14 C11 -2.1229 1.5755 1.3148 C.2 1 noname -0.0601 15 C12 -1.7292 3.4380 0.1371 C.2 1 noname -0.0004 16 C13 -1.1765 -3.6825 3.0925 C.2 1 noname -0.0566 17 C14 0.8984 -3.7008 1.8714 C.2 1 noname -0.0566 18 N2 -3.1208 2.4363 1.6189 N.3 1 noname -0.0422 19 C15 -2.9027 3.5722 0.9301 C.2 1 noname -0.0727 20 C16 -1.2791 4.4620 -0.7488 C.2 1 noname 0.0086 21 C17 -0.0161 -4.3398 2.7005 C.2 1 noname -0.0562 22 C18 -4.1950 2.1889 2.4981 C.3 1 noname 0.0261 23 C19 -3.6881 4.7497 0.8901 C.2 1 noname -0.0201 24 C20 -2.0733 5.6411 -0.7950 C.2 1 noname 0.0181 25 C21 -3.8036 2.6156 3.9143 C.3 1 noname 0.0496 26 C22 -3.2575 5.7826 -0.0033 C.2 1 noname -0.0051 27 O3 -1.7005 6.6533 -1.6067 O.3 1 noname -0.2840 28 C23 -4.9158 2.3594 4.8247 C.2 1 noname 0.1356 29 O4 -4.8067 2.6371 6.0385 O.2 1 noname -0.2554 30 O5 -6.0622 1.8225 4.3555 O.3 1 noname -0.2185 31 H1 2.9727 0.9270 -1.0571 H 1 noname 0.1407 32 H2 -2.6793 -0.2406 2.4159 H 1 noname 0.0649 33 H3 -2.3323 -1.8707 2.9626 H 1 noname 0.0629 34 H4 1.3696 -1.9033 0.7840 H 1 noname 0.0629 35 H5 -1.8936 -4.1836 3.7427 H 1 noname 0.0622 36 H6 1.8083 -4.2162 1.5641 H 1 noname 0.0622 37 H7 -0.3805 4.3499 -1.3554 H 1 noname 0.0657 38 H8 0.1767 -5.3564 3.0434 H 1 noname 0.0622 39 H9 -5.0015 2.8385 2.1582 H 1 noname 0.0478 40 H10 -4.3280 1.1070 2.4937 H 1 noname 0.0478 41 H11 -4.5761 4.8553 1.5133 H 1 noname 0.0643 42 H12 -2.9923 1.9654 4.2417 H 1 noname 0.0389 43 H13 -3.6659 3.6968 3.9061 H 1 noname 0.0389 44 H14 -3.8447 6.6975 -0.0825 H 1 noname 0.0650 45 H15 -1.4240 7.4039 -1.0759 H 1 noname 0.2181 46 H16 -6.6188 1.5618 5.0930 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 7 1 9 6 9 1 10 6 10 1 11 7 11 2 12 9 12 2 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 2 19 14 18 1 20 15 19 2 21 15 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 19 1 26 19 23 1 27 20 24 2 28 22 25 1 29 23 26 2 30 24 27 1 31 24 26 1 32 25 28 1 33 28 29 2 34 28 30 1 35 3 31 1 36 10 32 1 37 12 33 1 38 13 34 1 39 16 35 1 40 17 36 1 41 20 37 1 42 21 38 1 43 22 39 1 44 22 40 1 45 23 41 1 46 25 42 1 47 25 43 1 48 26 44 1 49 27 45 1 50 30 46 1 @SUBSTRUCTURE 1 noname 1