@MOLECULE **** 56 60 1 0 0 SMALL bcc @ATOM 1 CAA 78.4690 18.9930 10.6370 ca 1 BI1 -0.0958 2 CAB 78.2870 17.6950 11.1080 ca 1 BI1 -0.1416 3 CAC 79.3900 16.8950 11.3950 ca 1 BI1 -0.0593 4 CAD 80.6760 17.3900 11.2080 ca 1 BI1 -0.0706 5 CAE 80.8490 18.6860 10.7360 ca 1 BI1 -0.0519 6 CAF 79.7540 19.4950 10.4510 ca 1 BI1 -0.1623 7 CAG 81.9330 16.8230 11.3640 cc 1 BI1 -0.0686 8 CAI 82.3330 15.5390 11.7300 cc 1 BI1 -0.0721 9 CAJ 83.4770 15.1600 12.4220 cd 1 BI1 -0.0427 10 C 84.4770 16.0540 13.1160 cd 1 BI1 -0.1296 11 C1 85.7620 15.7060 13.1460 cc 1 BI1 -0.0249 12 CAM 84.3490 17.2470 13.8090 ca 1 BI1 -0.0646 13 CAN 85.6140 17.6080 14.2490 ca 1 BI1 -0.0581 14 C2 83.2610 18.0670 14.0990 ca 1 BI1 -0.0830 15 C3 83.4520 19.2420 14.8210 ca 1 BI1 -0.1957 16 C4 84.7250 19.6010 15.2570 ca 1 BI1 -0.1491 17 C5 85.8120 18.7800 14.9730 ca 1 BI1 -0.1296 18 C6 81.6850 14.3730 11.3290 c 1 BI1 0.7062 19 C7 83.5280 13.7690 12.4300 c 1 BI1 0.7005 20 CAW 82.8310 17.7380 11.0020 cd 1 BI1 -0.0878 21 CAY 82.7900 20.0230 10.0750 c3 1 BI1 0.0528 22 N 82.1680 18.8370 10.6290 na 1 BI1 -0.1082 23 N1 86.4300 16.6440 13.8230 na 1 BI1 -0.1739 24 N2 82.4400 13.3690 11.7730 n 1 BI1 -0.6193 25 OAX 84.3980 13.0600 12.9090 o 1 BI1 -0.5722 26 OAZ 80.6600 14.2720 10.6750 o 1 BI1 -0.5525 27 CBA 84.1920 20.3030 10.6250 c3 1 BI1 -0.1281 28 CBB 84.1820 20.9680 12.0060 c3 1 BI1 0.1041 29 CBD 83.0150 22.8660 13.1320 c3 1 BI1 0.0730 30 CBE 83.6210 23.0770 10.7020 c3 1 BI1 0.0794 31 N3 83.8060 22.3890 11.9880 n4 1 BI1 -0.6777 32 H1 77.6080 19.6130 10.4150 ha 1 BI1 0.1416 33 H2 77.2850 17.3070 11.2510 ha 1 BI1 0.1485 34 H3 79.2460 15.8860 11.7640 ha 1 BI1 0.1622 35 H4 79.9000 20.5060 10.0880 ha 1 BI1 0.1240 36 H5 86.1930 14.8120 12.6970 h4 1 BI1 0.2051 37 H6 82.2680 17.7910 13.7640 ha 1 BI1 0.1580 38 H7 82.6050 19.8800 15.0450 ha 1 BI1 0.1225 39 H8 84.8680 20.5180 15.8170 ha 1 BI1 0.1265 40 H9 86.8050 19.0510 15.3130 ha 1 BI1 0.1447 41 H10 83.9130 17.6130 11.0090 h4 1 BI1 0.1731 42 H11 82.8650 19.8980 8.9840 h1 1 BI1 0.0795 43 H12 82.1500 20.8890 10.3020 h1 1 BI1 0.0769 44 H13 87.4450 16.6240 13.9940 hn 1 BI1 0.3149 45 H14 82.2050 12.3770 11.6230 hn 1 BI1 0.3585 46 H15 84.7340 19.3490 10.7010 hc 1 BI1 0.0744 47 H16 84.7160 20.9680 9.9220 hc 1 BI1 0.0672 48 H17 85.1910 20.8840 12.4360 hx 1 BI1 0.1298 49 H18 83.4660 20.4300 12.6430 hx 1 BI1 0.1039 50 H19 82.7960 23.9360 13.0060 hx 1 BI1 0.1012 51 H20 83.5860 22.7150 14.0600 hx 1 BI1 0.1230 52 H21 82.0720 22.3020 13.1860 hx 1 BI1 0.1049 53 H22 84.2710 22.6170 9.9430 hx 1 BI1 0.1029 54 H23 83.8820 24.1400 10.8130 hx 1 BI1 0.1036 55 H24 82.5710 22.9890 10.3860 hx 1 BI1 0.1057 56 H25 84.6990 22.7850 12.2370 hn 1 BI1 0.4508 @BOND 1 1 2 ar 2 1 6 ar 3 1 32 1 4 2 3 ar 5 2 33 1 6 3 4 ar 7 3 34 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 35 1 13 7 8 1 14 7 20 2 15 8 9 2 16 8 18 1 17 9 10 1 18 9 19 1 19 10 11 2 20 10 12 1 21 11 23 1 22 11 36 1 23 12 13 ar 24 12 14 ar 25 13 17 ar 26 13 23 1 27 14 15 ar 28 14 37 1 29 15 16 ar 30 15 38 1 31 16 17 ar 32 16 39 1 33 17 40 1 34 18 24 am 35 18 26 2 36 19 24 am 37 19 25 2 38 20 22 1 39 20 41 1 40 21 22 1 41 21 27 1 42 21 42 1 43 21 43 1 44 23 44 1 45 24 45 1 46 27 28 1 47 27 46 1 48 27 47 1 49 28 31 1 50 28 48 1 51 28 49 1 52 29 31 1 53 29 50 1 54 29 51 1 55 29 52 1 56 30 31 1 57 30 53 1 58 30 54 1 59 30 55 1 60 31 56 1 @SUBSTRUCTURE 1 BI1 1 TEMP 0 **** **** 0 ROOT