MDPI-ZINC04273404 MOE2007 3D CORINA 3.40 0006 02.08.2006 84 89 0 0 1 0 0 0 0 0999 V2000 1.5890 6.0910 -1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 4.5030 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 3.4120 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 3.9670 1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 3.6480 3.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 4.2150 3.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 5.1200 3.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 5.4570 1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 4.8250 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 4.9800 -0.4870 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6850 5.9810 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 3.8860 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 4.1490 -2.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 3.3450 -3.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 3.6130 -5.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 4.6770 -5.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 5.4710 -4.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0190 5.2070 -3.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 6.4330 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3780 7.8370 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 8.7130 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3070 8.2180 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5430 6.8480 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6820 5.9780 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 4.6380 0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5700 6.2650 -0.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5890 7.1180 -1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 10.1990 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 10.4720 2.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 8.4390 2.1100 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1190 7.7960 2.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 8.5490 1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 8.8750 2.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 7.9500 3.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 8.2630 3.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 9.4980 3.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 10.4180 2.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 10.1080 1.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 9.8400 4.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 5.6960 3.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 4.0020 5.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 2.9850 5.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 5.8870 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 6.9520 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 6.2520 -2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 5.4100 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 4.1530 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 2.5290 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 3.1000 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 2.9650 3.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 2.9010 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 3.7900 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 2.4960 -3.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 2.9830 -5.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 4.8780 -6.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6960 6.2910 -4.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5970 5.8290 -2.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9530 8.9250 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8220 4.2840 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3710 6.4840 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0430 7.7150 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2010 7.7560 -2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 10.5590 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 10.7320 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 11.5460 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 10.0580 2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 7.6060 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 9.2900 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 6.9770 3.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 7.5430 4.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 9.7430 4.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 11.3780 2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 10.8390 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 9.1660 4.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 10.8640 4.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 9.5080 4.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 5.2750 4.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 2.0180 5.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 3.2640 5.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 2.8880 6.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 4.8810 -0.9490 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1730 4.1140 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 9.8390 2.7100 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8410 10.4720 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 81 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 2 81 1 0 0 0 0 3 4 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 5 50 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 8 2 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 81 1 0 0 0 0 12 13 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 16 17 2 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 23 2 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 83 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 83 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 34 1 0 0 0 0 33 38 2 0 0 0 0 34 35 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 37 2 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 39 83 1 0 0 0 0 40 77 1 0 0 0 0 41 42 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 81 82 1 0 0 0 0 83 84 1 0 0 0 0 M CHG 1 81 1 M CHG 1 83 1 M END