@MOLECULE DB01725 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 2.3707 3.9681 -0.0160 O.3 1 noname -0.2768 2 C1 3.3682 3.0586 -0.0336 C.2 1 noname 0.0325 3 C2 4.6927 3.4800 -0.0530 C.2 1 noname -0.0056 4 C3 3.0708 1.7008 -0.0324 C.2 1 noname 0.0051 5 C4 4.9901 4.8378 -0.0542 C.2 1 noname -0.0386 6 C5 5.7197 2.5435 -0.0712 C.2 1 noname -0.0364 7 C6 1.7464 1.2794 -0.0130 C.2 1 noname -0.0226 8 C7 4.0979 0.7643 -0.0506 C.2 1 noname -0.0277 9 C8 6.3145 5.2591 -0.0736 C.2 1 noname -0.0430 10 C9 3.9630 5.7742 -0.0361 C.2 1 noname -0.0430 11 C10 5.4223 1.1857 -0.0700 C.2 1 noname -0.0615 12 N1 1.3542 -0.0128 -0.0102 N.2 1 noname -0.2206 13 N2 0.6790 2.1083 0.0055 N.3 1 noname -0.0286 14 C11 6.6120 6.6169 -0.0748 C.2 1 noname -0.0562 15 C12 4.2604 7.1320 -0.0373 C.2 1 noname -0.0562 16 C13 0.0068 -0.0124 0.0061 C.2 1 noname 0.0173 17 C14 -0.4173 1.3305 0.0613 C.2 1 noname -0.0564 18 C15 5.5849 7.5534 -0.0567 C.2 1 noname -0.0566 19 C16 -0.9129 -1.1042 0.0182 C.2 1 noname 0.0129 20 C17 -1.7971 1.6858 0.1920 C.2 1 noname -0.0266 21 C18 -2.2943 -0.7634 0.1079 C.2 1 noname -0.0083 22 C19 -2.7262 0.6046 0.2133 C.2 1 noname -0.0234 23 C20 -3.2253 -1.7547 0.0935 C.2 1 noname -0.0741 24 N3 -4.4647 -1.4664 0.1729 N.2 1 noname -0.2743 25 N4 -2.8486 -3.0057 -0.0019 N.3 1 noname -0.1372 26 H1 2.1430 4.1757 0.8932 H 1 noname 0.2182 27 H2 6.7583 2.8739 -0.0864 H 1 noname 0.0630 28 H3 3.8647 -0.3004 -0.0496 H 1 noname 0.0631 29 H4 7.1199 4.5248 -0.0879 H 1 noname 0.0629 30 H5 2.9244 5.4438 -0.0209 H 1 noname 0.0629 31 H6 6.2277 0.4514 -0.0842 H 1 noname 0.0623 32 H7 0.6972 3.1178 -0.0179 H 1 noname 0.1543 33 H8 7.6506 6.9474 -0.0900 H 1 noname 0.0622 34 H9 3.4551 7.8664 -0.0230 H 1 noname 0.0622 35 H10 5.8181 8.6181 -0.0576 H 1 noname 0.0622 36 H11 -0.5792 -2.1404 -0.0380 H 1 noname 0.0653 37 H12 -2.1226 2.7231 0.2710 H 1 noname 0.0643 38 H13 -3.7884 0.8285 0.3121 H 1 noname 0.0630 39 H14 -4.7342 -1.4037 1.1443 H 1 noname 0.1888 40 H15 -3.5410 -3.7402 -0.0387 H 1 noname 0.1257 41 H16 -1.8659 -3.2358 -0.0387 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 11 2 11 7 12 2 12 7 13 1 13 8 11 1 14 9 14 1 15 10 15 2 16 12 16 1 17 13 17 1 18 14 18 2 19 15 18 1 20 16 19 1 21 16 17 2 22 17 20 1 23 19 21 2 24 20 22 2 25 21 23 1 26 21 22 1 27 23 24 2 28 23 25 1 29 1 26 1 30 6 27 1 31 8 28 1 32 9 29 1 33 10 30 1 34 11 31 1 35 13 32 1 36 14 33 1 37 15 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 22 38 1 42 24 39 1 43 25 40 1 44 25 41 1 @SUBSTRUCTURE 1 noname 1