@MOLECULE rosebengalatomtypefix 35 38 1 0 0 SMALL bcc @ATOM 1 C 1.2610 -1.8020 -1.1670 ca 1 UNK 0.044900 2 H2 1.0470 -1.3470 -2.1320 ha 1 UNK 0.139400 3 C1 2.1240 -2.9100 -1.1380 ca 1 UNK -0.104100 4 C2 2.4300 -3.5260 0.0910 ca 1 UNK 0.566500 5 C3 1.8620 -3.0330 1.2870 ca 1 UNK -0.174500 6 C4 0.9870 -1.9220 1.2640 ca 1 UNK 0.408100 7 C5 0.6870 -1.2900 0.0270 ca 1 UNK -0.274600 8 C6 -0.1680 -0.1700 0.0320 cp 1 UNK 0.221700 9 O 0.4770 -1.5220 2.4600 os 1 UNK -0.360900 10 C7 -0.3610 -0.4520 2.4410 ca 1 UNK 0.464500 11 C8 -0.7150 0.2550 1.2590 ca 1 UNK -0.304400 12 C9 -1.6020 1.3600 1.3560 ca 1 UNK 0.043200 13 H1 -1.8930 1.9240 0.4720 ha 1 UNK 0.142200 14 C10 -0.8930 -0.0440 3.6870 ca 1 UNK -0.221100 15 C11 -1.7790 1.0550 3.7650 ca 1 UNK 0.624900 16 C12 -2.1320 1.7550 2.5960 ca 1 UNK -0.130900 17 O1 -2.2400 1.3990 4.8490 o 1 UNK -0.654700 18 O2 3.1890 -4.4900 0.1190 o 1 UNK -0.654200 19 I -3.4380 3.3800 2.6540 i 1 UNK -0.201900 20 I1 -0.3720 -1.0750 5.4350 i 1 UNK -0.185800 21 I2 2.3290 -3.9580 3.1080 i 1 UNK -0.179000 22 I3 2.9240 -3.6000 -2.9350 i 1 UNK -0.191900 23 C13 -1.0970 1.9020 -3.6370 ca 1 UNK 0.020500 24 C14 -1.9320 0.8690 -3.1730 ca 1 UNK 0.000500 25 C15 -1.6210 0.1960 -1.9760 ca 1 UNK 0.041700 26 C16 -0.4730 0.5580 -1.2360 cp 1 UNK -0.048500 27 C17 0.3620 1.6170 -1.6870 ca 1 UNK -0.053500 28 C18 0.0440 2.2780 -2.8990 ca 1 UNK 0.059300 29 Cl -2.6920 -1.1200 -1.3940 cl 1 UNK -0.087600 30 Cl1 -3.3890 0.4070 -4.1060 cl 1 UNK -0.109800 31 Cl2 -1.4850 2.7330 -5.1760 cl 1 UNK -0.099800 32 Cl3 1.1060 3.5710 -3.5480 cl 1 UNK -0.095800 33 C19 1.5580 2.0400 -0.8970 c 1 UNK 0.912600 34 O3 2.3470 1.1930 -0.4910 o 1 UNK -0.771200 35 O4 1.7300 3.2310 -0.6620 o 1 UNK -0.786100 @BOND 1 1 3 ar 2 1 7 ar 3 1 2 1 4 3 4 ar 5 3 22 1 6 4 5 ar 7 4 18 1 8 5 6 ar 9 5 21 1 10 6 7 ar 11 6 9 ar 12 7 8 ar 13 8 11 ar 14 8 26 1 15 9 10 ar 16 10 11 ar 17 10 14 ar 18 11 12 ar 19 12 16 ar 20 12 13 1 21 14 15 ar 22 14 20 1 23 15 16 ar 24 15 17 1 25 16 19 1 26 23 24 ar 27 23 28 ar 28 23 31 1 29 24 25 ar 30 24 30 1 31 25 26 ar 32 25 29 1 33 26 27 ar 34 27 28 ar 35 27 33 1 36 28 32 1 37 33 34 1 38 33 35 1 @SUBSTRUCTURE 1 UNK 1 TEMP 0 **** **** 0 ROOT