@MOLECULE DB03573 54 54 1 SMALL USER_CHARGES @ATOM 1 O1 -4.6671 -0.0349 2.6145 O.2 1 noname -0.2859 2 C1 -3.5872 -0.4682 2.1576 C.2 1 noname 0.0552 3 N1 -3.5925 -1.4258 1.2202 N.3 1 noname -0.0625 4 C2 -2.3203 0.0690 2.6453 C.3 1 noname 0.1365 5 C3 -2.3745 -1.9146 0.7049 C.3 1 noname 0.0881 6 O2 -2.2669 1.4642 2.3867 O.3 1 noname -0.3832 7 C4 -2.2089 -0.1752 4.1516 C.3 1 noname 0.0680 8 C5 -2.2747 -3.3472 0.9680 C.2 1 noname 0.0461 9 C6 -2.3238 -1.6684 -0.8043 C.3 1 noname -0.0248 10 C7 -0.9419 0.3620 4.6393 C.2 1 noname 0.1363 11 O3 -1.3304 -3.7921 1.6556 O.2 1 noname -0.2908 12 N2 -3.1954 -4.1851 0.4722 N.3 1 noname -0.0747 13 C8 -1.0021 -2.1988 -1.3635 C.3 1 noname -0.0259 14 O4 -0.9370 1.2553 5.5137 O.2 1 noname -0.2549 15 O5 0.2243 -0.1060 4.1459 O.3 1 noname -0.2181 16 C9 -3.0991 -5.5687 0.7263 C.3 1 noname 0.0030 17 C10 -0.9538 -1.9639 -2.8037 C.2 1 noname -0.0549 18 C11 -2.9788 -6.3234 -0.5992 C.3 1 noname -0.0378 19 C12 -0.4191 -0.7795 -3.2971 C.2 1 noname -0.0572 20 C13 -1.4425 -2.9246 -3.6813 C.2 1 noname -0.0572 21 C14 -2.8743 -7.8248 -0.3235 C.3 1 noname -0.0459 22 C15 -0.3731 -0.5559 -4.6682 C.2 1 noname -0.0605 23 C16 -1.3965 -2.7010 -5.0524 C.2 1 noname -0.0605 24 C17 -2.7540 -8.5795 -1.6490 C.3 1 noname -0.0627 25 C18 -1.6381 -8.1009 0.5346 C.3 1 noname -0.0627 26 C19 -0.8618 -1.5166 -5.5459 C.2 1 noname -0.0616 27 H1 -4.4902 -1.7698 0.9106 H 1 noname 0.1319 28 H2 -1.5046 -0.3853 2.0828 H 1 noname 0.0703 29 H3 -1.5828 -1.3972 1.2468 H 1 noname 0.0566 30 H4 -2.2486 1.9433 3.2184 H 1 noname 0.2111 31 H5 -2.9895 0.4093 4.6385 H 1 noname 0.0404 32 H6 -2.1574 -1.2527 4.3075 H 1 noname 0.0404 33 H7 -3.1172 -2.2699 -1.2480 H 1 noname 0.0291 34 H8 -2.3147 -0.5878 -0.9467 H 1 noname 0.0291 35 H9 -3.9418 -3.7847 -0.0780 H 1 noname 0.1310 36 H10 -0.1991 -1.5992 -0.9349 H 1 noname 0.0316 37 H11 -1.0016 -3.2813 -1.2362 H 1 noname 0.0316 38 H12 0.8077 -0.3401 4.8714 H 1 noname 0.2213 39 H13 -2.1667 -5.6968 1.2761 H 1 noname 0.0433 40 H14 -4.0469 -5.8437 1.1890 H 1 noname 0.0433 41 H15 -3.9140 -6.1665 -1.1366 H 1 noname 0.0282 42 H16 -2.0338 -6.0197 -1.0496 H 1 noname 0.0282 43 H17 -0.0359 -0.0262 -2.6089 H 1 noname 0.0625 44 H18 -1.8618 -3.8534 -3.2944 H 1 noname 0.0625 45 H19 -3.7662 -8.1599 0.2058 H 1 noname 0.0297 46 H20 0.0462 0.3729 -5.0552 H 1 noname 0.0622 47 H21 -1.7797 -3.4544 -5.7407 H 1 noname 0.0622 48 H22 -2.7712 -9.6526 -1.4589 H 1 noname 0.0233 49 H23 -3.5888 -8.3117 -2.2966 H 1 noname 0.0233 50 H24 -1.8161 -8.3117 -2.1357 H 1 noname 0.0233 51 H25 -1.9070 -8.0408 1.5892 H 1 noname 0.0233 52 H26 -1.2572 -9.0978 0.3130 H 1 noname 0.0233 53 H27 -0.8692 -7.3607 0.3130 H 1 noname 0.0233 54 H28 -0.8257 -1.3412 -6.6211 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 7 10 1 10 8 11 2 11 8 12 1 12 9 13 1 13 10 14 2 14 10 15 1 15 12 16 1 16 13 17 1 17 16 18 1 18 17 19 2 19 17 20 1 20 18 21 1 21 19 22 1 22 20 23 2 23 21 24 1 24 21 25 1 25 22 26 2 26 23 26 1 27 3 27 1 28 4 28 1 29 5 29 1 30 6 30 1 31 7 31 1 32 7 32 1 33 9 33 1 34 9 34 1 35 12 35 1 36 13 36 1 37 13 37 1 38 15 38 1 39 16 39 1 40 16 40 1 41 18 41 1 42 18 42 1 43 19 43 1 44 20 44 1 45 21 45 1 46 22 46 1 47 23 47 1 48 24 48 1 49 24 49 1 50 24 50 1 51 25 51 1 52 25 52 1 53 25 53 1 54 26 54 1 @SUBSTRUCTURE 1 noname 1