@MOLECULE DB07401 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 2.7088 -4.2950 3.1774 O.2 1 noname -0.2540 2 C1 1.9074 -3.4004 2.8131 C.2 1 noname 0.1125 3 O2 1.4329 -3.7969 1.5699 O.3 1 noname -0.2070 4 C2 1.7446 -2.2443 3.6536 C.2 1 noname 0.0761 5 C3 0.2635 -3.5931 0.7716 C.3 1 noname 0.0457 6 C4 0.9488 -1.1376 3.3100 C.2 1 noname 0.0044 7 C5 2.4500 -2.2550 4.8079 C.2 1 noname 0.0115 8 C6 0.8948 -0.6623 1.9571 C.2 1 noname 0.0301 9 C7 0.1181 -0.4739 4.2850 C.2 1 noname -0.0226 10 O3 2.5320 -1.3571 5.8012 O.3 1 noname -0.2846 11 O4 1.7638 -1.1303 0.9907 O.3 1 noname -0.1703 12 C8 -0.0521 0.3193 1.5305 C.2 1 noname -0.0138 13 C9 -0.7804 0.5572 3.8760 C.2 1 noname -0.0582 14 C10 3.4167 -1.8381 6.8023 C.3 1 noname 0.0415 15 C11 2.9574 -0.4731 0.7740 C.2 1 noname 0.0922 16 C12 -0.8955 0.9155 2.5066 C.2 1 noname -0.0372 17 N1 3.8729 -1.1143 -0.0294 N.2 1 noname -0.1957 18 C13 3.2701 0.7993 1.3225 C.2 1 noname 0.0789 19 C14 5.0746 -0.5779 -0.4194 C.2 1 noname 0.0752 20 C15 4.5541 1.2685 1.0170 C.2 1 noname 0.0922 21 N2 5.3815 0.6361 0.1330 N.2 1 noname -0.1957 22 O5 5.0182 2.2849 1.7871 O.3 1 noname -0.1668 23 C16 5.6342 1.9432 2.9916 C.2 1 noname 0.0441 24 C17 6.0784 3.0400 3.8075 C.2 1 noname 0.0293 25 C18 5.8769 0.5942 3.4401 C.2 1 noname -0.0099 26 C19 5.8591 4.2709 3.4634 C.1 1 noname 0.0733 27 C20 6.7904 2.8153 5.0244 C.2 1 noname -0.0089 28 C21 6.5781 0.3789 4.6501 C.2 1 noname -0.0415 29 N3 5.6614 5.3643 3.1487 N.1 1 noname -0.1810 30 C22 7.0372 1.4735 5.4294 C.2 1 noname -0.0546 31 H1 -0.5985 -3.4429 1.4217 H 1 noname 0.0536 32 H2 0.4017 -2.7138 0.1425 H 1 noname 0.0536 33 H3 0.0962 -4.4674 0.1425 H 1 noname 0.0536 34 H4 3.0602 -3.1444 4.9655 H 1 noname 0.0903 35 H5 0.1696 -0.7532 5.3373 H 1 noname 0.0630 36 H6 -0.1294 0.6074 0.4821 H 1 noname 0.0650 37 H7 -1.3859 1.0772 4.6182 H 1 noname 0.0622 38 H8 3.0066 -1.6151 7.7873 H 1 noname 0.0534 39 H9 3.5363 -2.9161 6.6941 H 1 noname 0.0534 40 H10 4.3864 -1.3523 6.6941 H 1 noname 0.0534 41 H11 -1.6371 1.6540 2.2023 H 1 noname 0.0623 42 H12 2.5746 1.3744 1.9338 H 1 noname 0.0712 43 H13 5.7401 -1.0818 -1.1203 H 1 noname 0.1063 44 H14 5.5301 -0.2637 2.8640 H 1 noname 0.0650 45 H15 7.1383 3.6509 5.6318 H 1 noname 0.0637 46 H16 6.7665 -0.6409 4.9855 H 1 noname 0.0623 47 H17 7.5865 1.2811 6.3509 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 6 8 2 8 6 9 1 9 7 10 1 10 8 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 11 15 1 15 12 16 2 16 13 16 1 17 15 17 2 18 15 18 1 19 17 19 1 20 18 20 2 21 19 21 2 22 20 22 1 23 20 21 1 24 22 23 1 25 23 24 2 26 23 25 1 27 24 26 1 28 24 27 1 29 25 28 2 30 26 29 3 31 27 30 2 32 28 30 1 33 5 31 1 34 5 32 1 35 5 33 1 36 7 34 1 37 9 35 1 38 12 36 1 39 13 37 1 40 14 38 1 41 14 39 1 42 14 40 1 43 16 41 1 44 18 42 1 45 19 43 1 46 25 44 1 47 27 45 1 48 28 46 1 49 30 47 1 @SUBSTRUCTURE 1 noname 1