COD - Ideal conformer Mrv1927 06082116033D 79 81 0 0 0 0 999 V2000 3.9590 1.4830 -9.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 1.2730 -9.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 0.8730 -8.8720 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 0.6570 -7.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 0.8720 -7.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3380 1.2980 -8.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6480 1.5200 -7.6880 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 0.5890 -5.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 0.2280 -5.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 0.2570 -6.4930 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 -0.0820 -6.4640 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2820 -1.6080 -6.6430 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3270 -1.9570 -8.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -1.8310 -5.9720 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6980 -1.8670 -6.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 -0.6100 -5.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6370 0.1820 -5.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 -1.0750 -3.6000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1580 0.0630 -2.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 -0.4960 -1.2510 P 0 0 1 0 0 5 0 0 0 0 0 0 -3.6510 -1.4320 -1.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -1.2860 -0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 0.7390 -0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 0.1100 1.2370 P 0 0 1 0 0 5 0 0 0 0 0 0 -3.9970 -0.8360 1.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 -0.6890 1.5800 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 1.2960 2.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 0.6770 3.5890 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2020 1.7550 4.6600 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9700 2.6620 4.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4450 2.5900 4.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3670 1.0920 6.0290 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5900 0.3540 6.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 0.1580 6.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 -1.0410 6.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 0.6550 6.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1260 -0.2490 6.8330 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4020 0.5650 7.0540 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5410 -0.3650 7.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -1.5610 7.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 0.1320 7.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8780 -0.7720 7.9400 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1540 0.0410 8.1610 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5250 -1.0780 8.5580 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 1.4360 -10.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3020 1.8150 -8.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9130 1.3820 -6.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 -0.0530 -4.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 0.4700 -7.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 -2.1680 -6.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -2.9150 -8.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 -2.7530 -5.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 -2.6140 -7.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 -0.0250 -5.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 -1.6490 -3.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 -1.7000 -3.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4030 -0.8800 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7530 -0.2770 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 0.0830 3.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 0.0310 3.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 2.0530 4.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 3.2280 3.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 3.3510 5.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3310 1.9570 4.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5330 3.4000 5.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3580 3.0070 3.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3870 1.8590 6.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5310 -0.3100 5.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 1.6120 6.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 -0.8060 7.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 -0.9440 6.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 1.1220 6.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 1.2600 7.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 1.0890 7.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 -1.3290 8.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0290 -1.4680 7.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3910 0.5990 7.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0030 0.7370 8.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5190 -0.1850 8.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 49 1 6 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 50 1 1 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 52 1 1 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 54 1 6 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 20 19 1 6 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 57 1 0 0 0 0 24 23 1 6 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 58 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 67 1 1 0 0 0 33 68 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 39 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 74 1 0 0 0 0 42 43 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 43 44 1 0 0 0 0 43 77 1 0 0 0 0 43 78 1 0 0 0 0 44 79 1 0 0 0 0 M END