MOE2018 3D CORINA 4.1.0 0026 01.08.2017 239262 0 0 1 0 0 0 0 0999 V2000 61.7700 2.7120 13.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.7090 3.0040 12.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 59.5500 2.0510 12.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 61.0560 4.2150 11.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 61.6860 5.3010 11.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 61.1100 3.8310 9.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 61.5510 2.7580 7.7340 N 0 0 0 0 0 0 0 0 0 0 0 0 63.1220 2.7220 7.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 60.6840 1.8490 7.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 60.2880 0.0270 6.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 58.7660 -0.0960 5.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 57.4500 1.0400 5.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 58.1300 2.6920 7.4740 S 0 0 0 0 0 0 0 0 0 0 0 0 56.0220 0.5900 5.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8750 -0.0820 4.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 56.8230 -1.2870 4.0900 C 0 0 1 0 0 0 0 0 0 0 0 0 56.3370 -2.1790 4.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 56.9320 -1.4590 2.5650 C 0 0 1 0 0 0 0 0 0 0 0 0 57.7060 -2.6330 1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 57.3340 -2.2670 0.5360 C 0 0 1 0 0 0 0 0 0 0 0 0 57.7640 -2.9270 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 55.8020 -2.3190 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 55.5340 -1.7160 1.9660 N 0 3 0 0 0 0 0 0 0 0 0 0 57.8690 -0.8850 0.4680 N 0 0 1 0 0 0 0 0 0 0 0 0 57.4340 -0.1140 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 58.3110 1.0850 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 58.1150 2.3100 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 58.8910 3.4280 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 59.8590 3.3540 -1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 60.6010 4.5400 -2.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 61.9520 4.5330 -2.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 62.5510 3.7390 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 62.3860 5.7730 -2.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 63.5430 6.1100 -2.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 61.2980 6.6170 -2.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 60.2110 5.7740 -2.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 58.8730 6.3810 -2.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 57.7410 5.6390 -2.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 56.4650 6.2100 -2.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 56.2960 7.5490 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C 0 0 0 0 0 0 0 0 0 0 0 0 57.2700 19.5510 -0.3000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.3650 20.4210 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 56.1410 21.7540 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 57.4680 22.4310 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 58.3460 21.5020 -1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 58.5680 20.1440 -0.6880 C 0 0 2 0 0 0 0 0 0 0 0 0 59.1520 20.3020 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 59.3670 19.2740 -1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 60.5470 18.7930 -1.1390 N 0 0 0 0 0 0 0 0 0 0 0 0 59.0050 19.0270 -2.8080 O 0 0 0 0 0 0 0 0 0 0 0 0 55.7490 17.7470 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 54.6660 18.4570 -1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 53.4750 17.8840 -1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 52.3550 18.6070 -2.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1470 17.9660 -2.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1250 18.6860 -3.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3380 20.0070 -3.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5820 20.5880 -3.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9230 22.0200 -3.8830 C 0 0 1 0 0 0 0 0 0 0 0 0 53.3840 22.1740 -4.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 53.9190 21.2680 -5.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 55.2280 21.4000 -5.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 55.6410 20.6980 -6.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 56.0460 22.3910 -4.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 55.6370 23.3980 -4.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 54.1990 23.3920 -3.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 53.6910 24.3350 -3.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 51.1550 22.4790 -5.0450 N 0 5 0 0 0 0 0 0 0 0 0 0 50.4020 23.5500 -4.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 49.6480 24.0390 -5.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 50.5800 23.9440 -3.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 50.0110 25.1160 -2.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3120 26.0780 -3.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7540 27.2080 -3.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 48.8960 27.3740 -1.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 48.3480 28.6170 -0.9890 C 0 0 1 0 0 0 0 0 0 0 0 0 47.6090 29.0810 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 47.6890 28.2250 0.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 46.6560 28.8620 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 46.0950 28.5080 1.9880 N 0 0 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0 0 46.9440 9.8700 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0490 10.8190 2.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 46.2050 11.9270 1.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 46.4360 13.0260 2.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7870 14.2550 2.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 46.2780 15.4030 3.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 47.5140 15.7450 3.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 47.5020 16.9590 4.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5470 17.4220 4.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 46.2780 17.4430 4.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 45.1810 16.5330 4.0390 S 0 0 0 0 0 0 0 0 0 0 0 0 44.4710 17.1840 2.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 44.3610 15.7820 4.9760 O 0 5 0 0 0 0 0 0 0 0 0 0 44.8090 14.3250 1.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 44.5410 13.2180 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 45.2470 12.0260 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0800 10.8760 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2200 10.8700 -0.8370 O 0 0 0 0 0 0 0 0 0 0 0 0 45.9880 9.8450 0.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 45.9390 9.0530 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 47.5710 7.5290 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0 151235 1 0 0 0 0 152236 1 0 0 0 0 153237 1 0 0 0 0 153238 1 0 0 0 0 154155 2 0 0 0 0 M CHG 1 23 1 M CHG 1 54 -1 M CHG 1 88 -1 M CHG 1 133 -1 M END > <$File> /tmp/tmpf24VV8/step3.mdb > 1 > 0.8674328 > 100.8674 > 264 0 129 132 130 279 280 > 1 > 3047.133 > 2.54278 > 1099.921 > 50656.68 > 3047.133 > 1 > [[52,54,129,129,130,130,132,133,130,130,132,58,112,71,60,59,9,9,9,9,9,13,13,13,13,13,12,12,12,12,12,11,11,11,11,11,10,10,10,10,10],[318,318,2986,4300,3564,3570,3570,3506,3564,3570,3570,4256,4256,4256,4256,4256,385,388,391,389,386,385,388,391,389,386,385,388,391,389,386,385,388,391,389,386,385,388,391,389,386],[21,21,182,266,221,221,221,217,221,221,221,263,263,263,263,263,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25,25],[2,2,4,2,2,2,2,4,7,7,7,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10,10],[0.7,0.5,0.8,7.5,4.4,0.5,1.6,3.8,4.327610669,2.637467417,3.421198051,0.6,0.6,0.6,0.6,0.6,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005,1e-005]] > 1 > 7.4 > 0.37 > 1 > -17.14286 > 3029.99 > 2027.162 > 6 > 24 > 1 > 148 > 3 > -0.4735685 > -17.14286 > 663.3332 $$$$