# # Creating user name: Sirius export # Creation time: Fri Aug 29 12:06:47 GMT-08:00 2008 @MOLECULE SMCC 36 37 SMALL **** @ATOM 1 C1 0.4860 0.4530 -0.4560 C.3 1 UNK 0.0000 2 C2 1.5810 -0.9210 -0.6790 C.3 1 UNK 0.0000 3 C3 2.8860 -0.6490 0.0940 C.3 1 UNK 0.0000 4 C4 3.5680 0.6710 -0.3290 C.3 1 UNK 0.0000 5 C5 2.7080 1.9020 0.0300 C.3 1 UNK 0.0000 6 C6 1.3790 1.9510 -0.7480 C.3 1 UNK 0.0000 7 C7 4.8910 0.7760 0.4540 C.3 1 UNK 0.0000 8 N1 5.6100 2.0670 0.1370 N.3 1 UNK 0.0000 9 C8 5.3030 3.4010 0.7050 C.3 1 UNK 0.0000 10 C9 6.4510 4.4020 0.4210 C.3 1 UNK 0.0000 11 C10 7.2990 3.7000 -0.7050 C.3 1 UNK 0.0000 12 C11 6.8810 2.2100 -0.6130 C.3 1 UNK 0.0000 13 O1 4.0640 3.7280 1.5030 O.3 1 UNK 0.0000 14 O2 7.7150 1.0540 -1.1100 O.3 1 UNK 0.0000 15 S1 9.0680 4.0480 -0.5380 S.3 1 UNK 0.0000 16 H2 0.0980 0.3600 -1.7730 H 1 UNK 0.0000 17 H3 1.0940 -1.8790 -0.2970 H 1 UNK 0.0000 18 H4 1.8180 -1.0300 -1.7890 H 1 UNK 0.0000 19 H5 3.6030 -1.5150 -0.0960 H 1 UNK 0.0000 20 H6 2.6560 -0.5940 1.2090 H 1 UNK 0.0000 21 H7 3.7880 0.6630 -1.4470 H 1 UNK 0.0000 22 H8 3.2960 2.8470 -0.2170 H 1 UNK 0.0000 23 H9 2.4920 1.8790 1.1490 H 1 UNK 0.0000 24 H10 1.5980 2.0360 -1.8630 H 1 UNK 0.0000 25 H11 0.7620 2.8480 -0.4090 H 1 UNK 0.0000 26 H12 5.5620 -0.1080 0.1920 H 1 UNK 0.0000 27 H13 4.6590 0.7530 1.5700 H 1 UNK 0.0000 28 H14 7.0730 4.4280 1.3760 H 1 UNK 0.0000 29 H15 6.1280 5.4570 0.1350 H 1 UNK 0.0000 30 H16 6.9210 4.0610 -1.7170 H 1 UNK 0.0000 31 H17 9.2840 5.4380 -0.6330 H 1 UNK 0.0000 32 N2 -2.0690 1.7090 -0.1700 N.3 1 UNK 0.0000 33 C12 -1.2650 0.4300 -0.1260 C.3 1 UNK 0.0000 34 O3 -1.9450 -0.8750 0.2060 O.3 1 UNK 0.0000 35 H18 -3.1610 1.6850 0.0330 H 1 UNK 0.0000 36 H19 -1.5690 2.6720 -0.4050 H 1 UNK 0.0000 @BOND 1 1 6 1 2 1 2 1 3 1 16 1 4 1 33 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 19 1 10 3 20 1 11 4 5 1 12 4 7 1 13 4 21 1 14 5 6 1 15 5 22 1 16 5 23 1 17 6 24 1 18 6 25 1 19 7 8 1 20 7 26 1 21 7 27 1 22 8 9 1 23 8 12 1 24 9 10 1 25 9 13 1 26 10 11 1 27 10 28 1 28 10 29 1 29 11 12 1 30 11 15 1 31 11 30 1 32 12 14 1 33 15 31 1 34 32 33 1 35 32 35 1 36 32 36 1 37 33 34 1 @SUBSTRUCTURE