@MOLECULE DB07146 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 1.3853 0.3761 -0.0668 O.3 1 noname -0.3552 2 C1 0.0579 0.2201 -0.0280 C.2 1 noname 0.0987 3 C2 1.6442 1.6982 0.0984 C.2 1 noname 0.0586 4 N1 -0.6320 -0.9550 -0.1290 N.2 1 noname -0.2336 5 C3 -0.5825 1.4500 0.1557 C.2 1 noname 0.0344 6 C4 3.0053 2.1126 0.0974 C.2 1 noname -0.0263 7 C5 0.4336 2.4466 0.2297 C.2 1 noname 0.0433 8 C6 -1.9940 -1.0267 -0.0519 C.2 1 noname 0.0089 9 C7 -2.0124 1.3948 0.2159 C.2 1 noname 0.0144 10 C8 3.8433 1.6657 -0.9855 C.2 1 noname -0.0286 11 C9 3.5310 2.9898 1.1128 C.2 1 noname -0.0286 12 C10 0.2957 3.8863 0.3912 C.2 1 noname -0.0373 13 C11 -2.7240 0.1592 0.1328 C.2 1 noname -0.0269 14 N2 -2.7779 2.4871 0.3612 N.3 1 noname -0.1351 15 C12 5.1761 2.1644 -1.1097 C.2 1 noname -0.0517 16 C13 4.8555 3.5115 0.9885 C.2 1 noname -0.0517 17 C14 -0.8077 4.4558 1.1249 C.2 1 noname -0.0387 18 C15 1.2733 4.7962 -0.1636 C.2 1 noname -0.0387 19 C16 -3.5315 2.9599 -0.7378 C.3 1 noname 0.0128 20 C17 5.6470 3.0976 -0.1312 C.2 1 noname -0.0477 21 C18 -0.9561 5.8670 1.2968 C.2 1 noname -0.0552 22 C19 1.1826 6.2114 0.0218 C.2 1 noname -0.0552 23 C20 -4.3168 4.2188 -0.3739 C.3 1 noname 0.0113 24 C21 0.0561 6.7135 0.7453 C.2 1 noname -0.0523 25 N3 -4.7476 4.9618 -1.5566 N.3 1 noname -0.2994 26 C22 -5.8427 5.9061 -1.1780 C.3 1 noname 0.0109 27 C23 -3.5932 5.4512 -2.3922 C.3 1 noname 0.0109 28 C24 -5.8285 7.2358 -1.9984 C.3 1 noname 0.0081 29 C25 -3.2618 6.9396 -2.1457 C.3 1 noname 0.0081 30 N4 -4.4679 7.8067 -2.2755 N.3 1 noname -0.3141 31 H1 -2.4820 -1.9978 -0.1349 H 1 noname 0.0840 32 H2 3.4673 0.9473 -1.7140 H 1 noname 0.0629 33 H3 2.9249 3.2597 1.9776 H 1 noname 0.0629 34 H4 -3.8106 0.1217 0.2094 H 1 noname 0.0655 35 H5 -2.7865 2.9373 1.2652 H 1 noname 0.1281 36 H6 5.8172 1.8413 -1.9299 H 1 noname 0.0622 37 H7 5.2516 4.2069 1.7285 H 1 noname 0.0622 38 H8 -1.5559 3.7965 1.5649 H 1 noname 0.0629 39 H9 2.1083 4.4012 -0.7423 H 1 noname 0.0629 40 H10 -2.7911 3.2356 -1.4888 H 1 noname 0.0445 41 H11 -4.2510 2.1683 -0.9468 H 1 noname 0.0445 42 H12 6.6497 3.5100 -0.2433 H 1 noname 0.0622 43 H13 -1.8111 6.2829 1.8298 H 1 noname 0.0622 44 H14 1.9444 6.8830 -0.3740 H 1 noname 0.0622 45 H15 -5.2357 3.8918 0.1126 H 1 noname 0.0443 46 H16 -3.6293 4.8829 0.1501 H 1 noname 0.0443 47 H17 -0.0352 7.7910 0.8827 H 1 noname 0.0622 48 H18 -6.7660 5.3875 -1.4361 H 1 noname 0.0443 49 H19 -5.6398 6.1744 -0.1412 H 1 noname 0.0443 50 H20 -2.7267 4.8812 -2.0568 H 1 noname 0.0443 51 H21 -3.9279 5.3756 -3.4268 H 1 noname 0.0443 52 H22 -6.2319 6.9927 -2.9814 H 1 noname 0.0441 53 H23 -6.3209 7.9836 -1.3768 H 1 noname 0.0441 54 H24 -2.9488 7.0265 -1.1052 H 1 noname 0.0441 55 H25 -2.5892 7.2511 -2.9449 H 1 noname 0.0441 56 H26 -4.3641 8.7734 -2.5491 H 1 noname 0.1223 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 1 8 5 9 2 9 5 7 1 10 6 10 2 11 6 11 1 12 7 12 1 13 8 13 2 14 9 14 1 15 9 13 1 16 10 15 1 17 11 16 2 18 12 17 2 19 12 18 1 20 14 19 1 21 15 20 2 22 16 20 1 23 17 21 1 24 18 22 2 25 19 23 1 26 21 24 2 27 22 24 1 28 23 25 1 29 25 26 1 30 25 27 1 31 26 28 1 32 27 29 1 33 28 30 1 34 29 30 1 35 8 31 1 36 10 32 1 37 11 33 1 38 13 34 1 39 14 35 1 40 15 36 1 41 16 37 1 42 17 38 1 43 18 39 1 44 19 40 1 45 19 41 1 46 20 42 1 47 21 43 1 48 22 44 1 49 23 45 1 50 23 46 1 51 24 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 @SUBSTRUCTURE 1 noname 1