@MOLECULE DB03643 31 33 1 SMALL USER_CHARGES @ATOM 1 O1 2.3707 3.9681 -0.0160 O.3 1 noname -0.8422 2 C1 3.3682 3.0586 -0.0336 C.2 1 noname -0.0146 3 C2 3.0708 1.7008 -0.0324 C.2 1 noname -0.0476 4 C3 4.6927 3.4800 -0.0530 C.2 1 noname -0.0727 5 C4 1.7464 1.2794 -0.0130 C.2 1 noname -0.0253 6 C5 4.0979 0.7643 -0.0506 C.2 1 noname -0.0409 7 C6 5.7197 2.5435 -0.0712 C.2 1 noname -0.0617 8 N1 1.3542 -0.0128 -0.0102 N.2 1 noname -0.2238 9 N2 0.6790 2.1083 0.0055 N.3 1 noname -0.0339 10 C7 5.4223 1.1857 -0.0700 C.2 1 noname -0.0912 11 C8 0.0068 -0.0124 0.0061 C.2 1 noname 0.0186 12 C9 -0.4173 1.3305 0.0613 C.2 1 noname -0.0587 13 C10 -0.9129 -1.1042 0.0182 C.2 1 noname 0.0259 14 C11 -1.7971 1.6858 0.1920 C.2 1 noname -0.0242 15 C12 -2.2943 -0.7634 0.1079 C.2 1 noname 0.0074 16 C13 -2.7262 0.6046 0.2133 C.2 1 noname -0.0103 17 C14 -3.2253 -1.7547 0.0935 C.2 1 noname 0.0024 18 N3 -4.4647 -1.4664 0.1729 N.2 1 noname 0.1640 19 N4 -2.8486 -3.0057 -0.0019 N.3 1 noname -0.1007 20 H1 4.9259 4.5447 -0.0540 H 1 noname 0.0614 21 H2 3.8647 -0.3004 -0.0496 H 1 noname 0.0629 22 H3 6.7583 2.8739 -0.0864 H 1 noname 0.0622 23 H4 0.6972 3.1178 -0.0179 H 1 noname 0.1543 24 H5 6.2277 0.4514 -0.0842 H 1 noname 0.0622 25 H6 -0.5792 -2.1404 -0.0380 H 1 noname 0.0655 26 H7 -2.1226 2.7231 0.2710 H 1 noname 0.0643 27 H8 -3.7884 0.8285 0.3121 H 1 noname 0.0632 28 H9 -4.7574 -0.5002 0.2044 H 1 noname 0.2870 29 H10 -5.1538 -2.2041 0.2044 H 1 noname 0.2870 30 H11 -3.5410 -3.7402 -0.0387 H 1 noname 0.1297 31 H12 -1.8659 -3.2358 -0.0387 H 1 noname 0.1297 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 10 1 11 8 11 1 12 9 12 1 13 11 13 1 14 11 12 2 15 12 14 1 16 13 15 2 17 14 16 2 18 15 17 1 19 15 16 1 20 17 18 2 21 17 19 1 22 4 20 1 23 6 21 1 24 7 22 1 25 9 23 1 26 10 24 1 27 13 25 1 28 14 26 1 29 16 27 1 30 18 28 1 31 18 29 1 32 19 30 1 33 19 31 1 @SUBSTRUCTURE 1 noname 1