@MOLECULE STI 70 74 1 0 0 SMALL NO_CHARGES @ATOM 1 C1 11.8790 62.2720 12.5700 C.ar 1 UNL 0.0000 2 C2 13.0020 61.4290 12.9100 C.ar 1 UNL 0.0000 3 C3 13.0970 60.0700 12.3920 C.ar 1 UNL 0.0000 4 C4 12.0310 59.5910 11.5250 C.ar 1 UNL 0.0000 5 N1 10.9610 60.4250 11.2160 N.ar 1 UNL 0.0000 6 C5 10.8580 61.7340 11.7100 C.ar 1 UNL 0.0000 7 C6 14.2380 59.1550 12.7120 C.ar 1 UNL 0.0000 8 C7 15.4330 59.5790 13.3830 C.ar 1 UNL 0.0000 9 C8 16.4280 58.6030 13.6150 C.ar 1 UNL 0.0000 10 N2 16.2320 57.3030 13.2020 N.ar 1 UNL 0.0000 11 C9 15.0670 56.9270 12.5590 C.ar 1 UNL 0.0000 12 N3 14.1010 57.8400 12.3270 N.ar 1 UNL 0.0000 13 N4 14.8520 55.6270 12.1280 N.pl3 1 UNL 0.0000 14 C10 15.8220 54.6410 12.3220 C.ar 1 UNL 0.0000 15 C11 16.9500 54.5020 11.3930 C.ar 1 UNL 0.0000 16 C12 17.9150 53.4710 11.6480 C.ar 1 UNL 0.0000 17 C13 17.7740 52.5970 12.7860 C.ar 1 UNL 0.0000 18 C14 16.6780 52.7270 13.6880 C.ar 1 UNL 0.0000 19 C15 15.6980 53.7720 13.4360 C.ar 1 UNL 0.0000 20 N5 16.6000 51.8100 14.7980 N.am 1 UNL 0.0000 21 C16 15.6290 51.7470 15.7840 C.2 1 UNL 0.0000 22 C17 15.5950 50.5580 16.6890 C.ar 1 UNL 0.0000 23 C18 14.4230 50.2680 17.5190 C.ar 1 UNL 0.0000 24 C19 14.4230 49.1240 18.3960 C.ar 1 UNL 0.0000 25 C20 15.6000 48.2600 18.4460 C.ar 1 UNL 0.0000 26 C21 16.7470 48.5680 17.6080 C.ar 1 UNL 0.0000 27 C22 16.7510 49.6890 16.7480 C.ar 1 UNL 0.0000 28 C23 15.6960 47.0300 19.3680 C.3 1 UNL 0.0000 29 N6 16.9170 46.9070 20.2190 N.4 1 UNL 0.0000 30 C24 17.0970 48.1400 21.0700 C.3 1 UNL 0.0000 31 C25 18.3750 48.0410 21.9490 C.3 1 UNL 0.0000 32 N7 18.3370 46.7940 22.8210 N.4 1 UNL 0.0000 33 C26 19.5220 46.6550 23.6800 C.3 1 UNL 0.0000 34 C27 18.1720 45.5330 21.9710 C.3 1 UNL 0.0000 35 C28 16.8770 45.6580 21.1040 C.3 1 UNL 0.0000 36 O1 14.7890 52.6120 15.9830 O.2 1 UNL 0.0000 37 C29 17.1480 55.4060 10.1540 C.3 1 UNL 0.0000 38 H1 11.8075 63.2799 12.9513 H 1 UNL 0.0000 39 H2 13.7797 61.8101 13.5552 H 1 UNL 0.0000 40 H4 12.0703 58.5898 11.1220 H 1 UNL 0.0000 41 H5 10.0065 62.3423 11.4431 H 1 UNL 0.0000 42 H7 15.5667 60.6033 13.6982 H 1 UNL 0.0000 43 H8 17.3442 58.8764 14.1171 H 1 UNL 0.0000 44 HN4 13.9842 55.3903 11.6686 H 1 UNL 0.0000 45 H12 18.7554 53.3485 10.9808 H 1 UNL 0.0000 46 H13 18.5133 51.8288 12.9584 H 1 UNL 0.0000 47 H15 14.8613 53.8882 14.1090 H 1 UNL 0.0000 48 HN5 17.3443 51.1305 14.8648 H 1 UNL 0.0000 49 H18 13.5576 50.9125 17.4737 H 1 UNL 0.0000 50 H19 13.5613 48.9077 19.0101 H 1 UNL 0.0000 51 H21 17.6149 47.9262 17.6435 H 1 UNL 0.0000 52 H22 17.6157 49.8972 16.1353 H 1 UNL 0.0000 53 H231 14.8334 47.0518 20.0340 H 1 UNL 0.0000 54 H232 15.6233 46.1360 18.7487 H 1 UNL 0.0000 55 H6 17.7171 46.8305 19.6074 H 1 UNL 0.0000 56 H241 17.1808 49.0106 20.4195 H 1 UNL 0.0000 57 H242 16.2271 48.2587 21.7159 H 1 UNL 0.0000 58 H251 19.2510 47.9976 21.3018 H 1 UNL 0.0000 59 H252 18.4422 48.9230 22.5860 H 1 UNL 0.0000 60 HN7 17.5291 46.8656 23.4229 H 1 UNL 0.0000 61 H271 18.0907 44.6631 22.6228 H 1 UNL 0.0000 62 H272 19.0373 45.4187 21.3180 H 1 UNL 0.0000 63 H281 16.7885 44.7762 20.4694 H 1 UNL 0.0000 64 H282 16.0099 45.7135 21.7621 H 1 UNL 0.0000 65 H261 19.6397 47.5535 24.2858 H 1 UNL 0.0000 66 H262 20.4069 46.5176 23.0585 H 1 UNL 0.0000 67 H263 19.3985 45.7906 24.3324 H 1 UNL 0.0000 68 H291 16.3375 56.1329 10.1007 H 1 UNL 0.0000 69 H292 18.1006 55.9296 10.2351 H 1 UNL 0.0000 70 H293 17.1460 54.7928 9.2528 H 1 UNL 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 11 13 1 15 13 14 1 16 14 15 ar 17 14 19 ar 18 15 16 ar 19 15 37 1 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 18 20 1 24 20 21 am 25 21 22 1 26 21 36 2 27 22 23 ar 28 22 27 ar 29 23 24 ar 30 24 25 ar 31 25 26 ar 32 25 28 1 33 26 27 ar 34 28 29 1 35 29 30 1 36 29 35 1 37 30 31 1 38 31 32 1 39 32 33 1 40 32 34 1 41 34 35 1 42 38 1 1 43 39 2 1 44 40 4 1 45 41 6 1 46 42 8 1 47 43 9 1 48 44 13 1 49 45 16 1 50 46 17 1 51 47 19 1 52 48 20 1 53 49 23 1 54 50 24 1 55 51 26 1 56 52 27 1 57 53 28 1 58 54 28 1 59 55 29 1 60 56 30 1 61 57 30 1 62 58 31 1 63 59 31 1 64 60 32 1 65 61 34 1 66 62 34 1 67 63 35 1 68 64 35 1 69 65 33 1 70 66 33 1 71 67 33 1 72 68 37 1 73 69 37 1 74 70 37 1 @SUBSTRUCTURE 1 UNL 1 RESIDUE 4 A UNL 0 ROOT