@MOLECULE stx 40 42 1 0 0 SMALL bcc @ATOM 1 C 2.8260 10.2930 48.3480 c3 1 stx 0.0333 2 N5 3.1390 10.1830 49.8120 nh 1 stx -0.3904 3 C1 3.1180 11.8350 48.1200 c3 1 stx 0.1091 4 C7 3.7580 11.2370 50.3520 c2 1 stx 0.4927 5 N3 3.8550 12.1800 49.3930 nh 1 stx -0.3636 6 C2 1.3350 9.8950 48.1800 c3 1 stx -0.0466 7 N 0.4240 10.9740 48.6240 nh 1 stx -0.3399 8 C6 3.8960 12.1870 46.8230 c3 1 stx 0.3669 9 C5 3.3960 13.5420 46.3140 c3 1 stx -0.1262 10 N2 1.8810 12.6400 47.9710 nh 1 stx -0.2909 11 C4 2.0990 13.7690 47.1030 c3 1 stx 0.0252 12 C8 1.0060 9.2850 46.7830 c3 1 stx 0.1325 13 C3 0.6330 12.2710 48.4050 c2 1 stx 0.5167 14 N1 -0.1770 13.1970 48.9610 nh 1 stx -0.4300 15 O 5.3220 12.1310 46.9780 oh 1 stx -0.6172 16 O1 3.5740 11.0810 45.9160 oh 1 stx -0.6258 17 N4 4.7190 11.0310 51.3520 nh 1 stx -0.4385 18 O2 -0.2160 9.8620 46.2720 os 1 stx -0.4347 19 C9 -0.6900 9.4560 45.0550 c 1 stx 0.7648 20 O3 -0.1220 8.6600 44.3230 o 1 stx -0.6927 21 N6 -1.8490 9.8360 44.7910 n 1 stx -0.5914 22 HC 3.5550 9.6900 47.8000 h1 1 stx 0.1602 23 H2 1.2570 9.0590 48.8800 h1 1 stx 0.1287 24 HN -0.5000 10.6710 48.9100 hn 1 stx 0.3209 25 H11 0.2400 14.0950 49.1800 hn 1 stx 0.3299 26 H12 -0.9110 12.9250 49.6060 hn 1 stx 0.3556 27 H4C1 2.1600 14.6940 47.6830 h1 1 stx 0.0900 28 H4C2 1.3500 13.9920 46.3390 h1 1 stx 0.0947 29 H51 3.2470 13.5550 45.2330 hc 1 stx 0.1087 30 H52 4.1290 14.2660 46.6760 hc 1 stx 0.1249 31 H3 4.7610 12.5880 49.1890 hn 1 stx 0.3403 32 H41 4.6400 10.3170 52.0670 hn 1 stx 0.3450 33 H42 4.9990 11.8810 51.8280 hn 1 stx 0.3472 34 H5 3.2980 9.2470 50.1680 hn 1 stx 0.3446 35 H 5.4700 11.2240 46.6540 ho 1 stx 0.4671 36 H1 3.3410 11.3830 45.0200 ho 1 stx 0.4700 37 H81 0.9890 8.2040 46.9400 h1 1 stx 0.1137 38 H82 1.7610 9.4800 46.0170 h1 1 stx 0.0784 39 H61 -2.2740 10.4980 45.4220 hn 1 stx 0.3605 40 H62 -2.2780 9.5010 43.9410 hn 1 stx 0.3662 @BOND 1 1 2 1 2 1 3 1 3 1 6 1 4 1 22 1 5 2 4 2 6 2 34 1 7 3 5 1 8 3 8 1 9 3 10 1 10 4 5 1 11 4 17 1 12 5 31 1 13 6 7 1 14 6 12 1 15 6 23 1 16 7 13 2 17 7 24 1 18 8 9 1 19 8 15 1 20 8 16 1 21 9 11 1 22 9 29 1 23 9 30 1 24 10 11 1 25 10 13 1 26 11 27 1 27 11 28 1 28 12 18 1 29 12 37 1 30 12 38 1 31 13 14 1 32 14 25 1 33 14 26 1 34 15 35 1 35 16 36 1 36 17 32 1 37 17 33 1 38 18 19 1 39 19 20 2 40 19 21 am 41 21 39 1 42 21 40 1 @SUBSTRUCTURE 1 stx 1 TEMP 0 **** **** 0 ROOT