@MOLECULE 245468 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 6.2215 -1.0676 0.9560 O.2 1 noname -0.2510 2 C1 5.0905 -0.5610 1.1194 C.2 1 noname 0.1303 3 N1 4.5988 0.4690 0.3856 N.3 1 noname -0.1045 4 N2 4.2055 -0.9652 2.0431 N.3 1 noname -0.1055 5 C2 3.3546 0.7208 0.8615 C.2 1 noname 0.0296 6 C3 5.2539 1.1709 -0.7015 C.3 1 noname 0.0259 7 C4 3.1475 -0.1667 1.9213 C.2 1 noname 0.0324 8 C5 4.3643 -2.0246 2.9600 C.3 1 noname 0.0008 9 C6 2.3335 1.6255 0.5122 C.2 1 noname 0.0152 10 C7 5.8426 2.5635 -0.2701 C.3 1 noname -0.0239 11 C8 6.0703 0.2900 -1.7062 C.3 1 noname -0.0239 12 C9 1.9791 -0.1325 2.7037 C.2 1 noname 0.0271 13 C10 1.1620 1.6732 1.3458 C.2 1 noname 0.0414 14 C11 2.3702 2.4553 -0.6210 C.2 1 noname -0.0108 15 C12 7.1791 2.9284 -0.9728 C.3 1 noname -0.0033 16 C13 7.5808 0.3868 -1.3710 C.3 1 noname -0.0033 17 N3 1.0567 0.8038 2.3810 N.2 1 noname -0.2398 18 C14 0.0639 2.5435 1.1584 C.2 1 noname -0.0078 19 C15 1.2776 3.3447 -0.8849 C.2 1 noname -0.0326 20 N4 8.1127 1.7767 -1.1930 N.3 1 noname -0.3165 21 C16 0.1556 3.3816 0.0257 C.2 1 noname -0.0274 22 C17 1.2992 4.1886 -2.0587 C.2 1 noname -0.0210 23 C18 2.5334 4.6973 -2.5960 C.2 1 noname 0.0164 24 C19 0.0953 4.5676 -2.7577 C.2 1 noname -0.0200 25 N5 2.4992 5.4814 -3.7153 N.2 1 noname -0.2236 26 C20 0.0511 5.3975 -3.9002 C.2 1 noname 0.0071 27 C21 1.3296 5.8318 -4.3487 C.2 1 noname 0.0574 28 O2 1.3977 6.6210 -5.4419 O.3 1 noname -0.2446 29 C22 1.5174 5.8121 -6.6029 C.3 1 noname 0.0440 30 H1 4.3738 1.3941 -1.3045 H 1 noname 0.0477 31 H2 4.3061 -1.6367 3.9770 H 1 noname 0.0404 32 H3 3.5746 -2.7599 2.8059 H 1 noname 0.0404 33 H4 5.3349 -2.4960 2.8059 H 1 noname 0.0404 34 H5 5.1229 3.3111 -0.6035 H 1 noname 0.0296 35 H6 6.0838 2.4735 0.7891 H 1 noname 0.0296 36 H7 5.7782 -0.7453 -1.5307 H 1 noname 0.0296 37 H8 5.9415 0.7327 -2.6939 H 1 noname 0.0296 38 H9 1.7939 -0.8117 3.5358 H 1 noname 0.0857 39 H10 3.2332 2.4097 -1.2853 H 1 noname 0.0636 40 H11 6.9150 3.2700 -1.9736 H 1 noname 0.0428 41 H12 7.7106 3.5936 -0.2924 H 1 noname 0.0428 42 H13 7.7063 -0.0865 -0.3972 H 1 noname 0.0428 43 H14 8.1099 -0.0050 -2.2397 H 1 noname 0.0428 44 H15 -0.7893 2.5665 1.8364 H 1 noname 0.0645 45 H16 9.1092 1.9387 -1.2217 H 1 noname 0.1222 46 H17 -0.6643 4.0777 -0.1510 H 1 noname 0.0629 47 H18 3.5053 4.4864 -2.1500 H 1 noname 0.0846 48 H19 -0.8616 4.1955 -2.3917 H 1 noname 0.0631 49 H20 -0.8820 5.6766 -4.3896 H 1 noname 0.0667 50 H21 1.4880 4.7605 -6.3176 H 1 noname 0.0535 51 H22 0.6928 6.0275 -7.2824 H 1 noname 0.0535 52 H23 2.4634 6.0275 -7.0997 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 2 19 13 17 1 20 14 19 1 21 15 20 1 22 16 20 1 23 18 21 1 24 19 22 1 25 19 21 2 26 22 23 2 27 22 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 1 34 6 30 1 35 8 31 1 36 8 32 1 37 8 33 1 38 10 34 1 39 10 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 14 39 1 44 15 40 1 45 15 41 1 46 16 42 1 47 16 43 1 48 18 44 1 49 20 45 1 50 21 46 1 51 23 47 1 52 24 48 1 53 26 49 1 54 29 50 1 55 29 51 1 56 29 52 1 @SUBSTRUCTURE 1 noname 1