76_1BL4_II260905075446777901010a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 10.2100 1.4160 -3.9200 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2890 1.8090 -2.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5610 1.0190 -3.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1060 1.3940 -4.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1090 1.8990 -5.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7340 1.2730 -5.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9970 2.2790 -3.8300 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7510 1.5770 -3.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 0.1270 -5.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 -0.4040 -4.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9800 0.6650 -4.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9290 -0.4080 -2.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 1.2370 -4.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0620 0.6660 -2.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9780 0.1060 -2.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1950 1.2190 -2.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8680 0.1600 -6.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2290 -2.2610 -8.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8230 -1.8970 -9.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6300 -1.6500 -7.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -0.9070 -9.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6460 -0.6530 -7.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2950 -0.2980 -8.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 0.7200 -8.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0880 1.0050 -7.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2710 -3.3250 -8.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5030 -0.5390 -11.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 2.0660 -6.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1340 0.3960 -5.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6450 -1.0530 -5.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9480 -1.4120 -6.3320 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9950 -2.5770 -6.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3330 -2.6680 -7.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 1 1 0 6 5 1 0 1 7 1 6 8 7 1 0 10 9 2 0 11 9 1 0 12 10 1 0 13 11 1 0 13 8 2 0 14 11 1 0 15 12 2 0 15 14 1 0 16 14 2 0 16 8 1 0 17 9 1 0 19 18 2 0 20 18 1 0 21 19 1 0 22 17 1 0 22 20 2 0 23 22 1 0 23 21 2 0 24 23 1 0 25 24 1 0 25 17 2 0 26 18 1 0 27 21 1 0 28 25 1 0 29 4 1 0 30 29 1 0 31 30 1 1 32 31 1 0 33 32 1 0 33 31 1 0 M CHG 2 4 1 7 1 M END > (1) -10.60 $$$$ 76_1BL4_II260905075446777902057a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 10.0010 1.2940 -2.5810 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2330 0.5230 -3.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2160 1.7660 -3.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8510 1.3200 -3.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7740 0.4610 -5.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 0.1150 -4.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9420 0.7930 -4.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 0.0930 -2.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1720 1.1910 -4.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0080 0.7660 -2.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8340 0.4030 -2.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2170 1.1020 -2.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7860 0.4880 -6.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5940 -2.4000 -8.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3790 -1.9160 -9.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1180 -1.6690 -7.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6680 -0.7260 -9.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 -0.4690 -7.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 -0.0360 -8.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 1.1160 -8.6060 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 1.4560 -7.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3600 -3.6730 -8.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4420 -0.2940 -11.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 2.6730 -6.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4410 2.5070 -1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9630 2.7150 -1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4650 3.9750 -2.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3940 4.8280 -1.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2100 4.6670 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2490 6.2940 -1.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 3 1 1 0 4 3 1 0 6 5 2 0 7 5 1 0 8 6 1 0 9 7 1 0 9 4 2 0 10 7 1 0 11 8 2 0 11 10 1 0 12 10 2 0 12 4 1 0 13 5 1 0 15 14 2 0 16 14 1 0 17 15 1 0 18 13 1 0 18 16 2 0 19 18 1 0 19 17 2 0 20 19 1 0 21 20 1 0 21 13 2 0 22 14 1 0 23 17 1 0 24 21 1 0 25 1 1 0 26 25 1 0 27 26 1 0 28 27 1 0 29 28 1 0 30 28 1 0 M CHG 2 3 1 28 1 M END > (2) -10.20 $$$$ 76_1BL4_II2609050757405843111206a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 6.7610 -0.0400 -9.9410 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0810 -0.8010 -8.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0530 -2.2890 -11.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3080 -2.8980 -10.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5050 -4.2540 -10.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3910 -2.1730 -8.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4210 -5.0590 -8.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7610 -2.8980 -7.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1570 -4.3640 -7.7990 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0460 -0.1560 -7.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7460 -2.2030 -6.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6250 -4.7040 -7.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6040 -5.2160 -6.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3910 -0.8450 -6.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.1550 -5.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6030 0.4100 -4.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2430 -0.0420 -4.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6130 1.0630 -3.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9780 -0.5830 -4.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3720 0.6490 -3.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5290 1.1920 -2.5980 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 -0.4420 -3.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2590 0.7770 -2.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 0.2410 -2.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7090 1.4870 -9.8050 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9960 2.1470 -10.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9330 2.5390 -9.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7370 3.6640 -8.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1130 1.8870 -8.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7350 3.7870 -7.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9180 2.5670 -7.5270 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4690 1.9870 -10.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 2.9240 -10.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 1.3070 -11.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 4 1 0 6 4 1 0 6 2 2 0 7 5 1 0 8 6 1 0 9 8 1 0 9 7 1 6 10 2 1 0 11 8 2 0 12 9 1 0 13 12 1 0 13 9 1 0 14 11 1 0 14 10 2 0 15 14 1 0 16 15 2 0 17 15 1 0 18 16 1 0 19 17 2 0 20 17 1 0 21 20 1 0 21 18 2 0 22 19 1 0 23 20 2 0 24 23 1 0 24 22 2 0 25 1 1 0 25 26 1 6 27 26 1 0 28 27 1 0 29 27 2 0 30 28 2 0 31 30 1 0 31 29 1 0 32 25 1 0 33 32 2 0 34 32 1 0 M CHG 2 1 1 34 -1 M END > (3) -10.10 $$$$ 76_1BL4_II260905075740584357789a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 7.2980 -3.6500 -8.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 -2.1330 -8.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1730 -2.7850 -11.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1000 -1.6330 -10.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0810 -0.6390 -11.7010 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0780 -1.2180 -9.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4190 0.7240 -11.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9080 0.1710 -9.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6680 1.1370 -10.1770 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3160 -1.6350 -6.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9700 0.6060 -7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 1.6590 -10.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3530 2.6090 -9.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1750 -0.2770 -6.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2330 0.2210 -5.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4390 0.7590 -4.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 0.1820 -4.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5040 1.2420 -3.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8480 -0.3420 -4.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3040 0.7040 -3.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4650 1.2360 -2.6170 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8020 -0.3700 -3.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 0.6730 -2.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 0.1390 -2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7490 -4.1800 -8.2690 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5960 -3.4630 -9.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3090 -4.1190 -6.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8150 -4.9480 -5.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3350 -3.2040 -6.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3040 -4.9150 -4.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9110 -3.0780 -5.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3500 -3.9620 -4.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8420 -5.6800 -3.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8500 -2.2410 -5.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 4 1 0 6 4 1 0 6 2 2 0 7 5 1 0 8 6 1 0 9 7 1 6 9 8 1 0 10 2 1 0 11 8 2 0 12 9 1 0 13 12 1 0 13 9 1 0 14 11 1 0 14 10 2 0 15 14 1 0 16 15 2 0 17 15 1 0 18 16 1 0 19 17 2 0 20 17 1 0 21 20 1 0 21 18 2 0 22 19 1 0 23 20 2 0 24 23 1 0 24 22 2 0 25 1 1 0 25 26 1 6 27 25 1 0 28 27 2 0 29 27 1 0 30 28 1 0 31 29 2 0 32 30 2 0 32 31 1 0 33 30 1 0 34 31 1 0 M CHG 2 33 -1 34 -1 M END > (4) -10.00 $$$$ 76_1BL4_II260905080646011901535a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 7.7210 1.2030 -3.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0080 0.7590 -2.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 0.2790 -3.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 -0.3250 -2.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 -0.7310 -3.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 -0.5640 -4.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 0.0190 -5.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9720 0.4310 -4.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1550 1.0120 -4.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9010 1.7740 -3.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8710 1.0950 -2.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2090 1.8190 -2.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4390 1.8030 -2.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5500 3.0740 -2.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2770 1.1480 -2.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4310 3.6570 -2.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2300 3.0960 -2.8740 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5720 1.1420 -1.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8340 1.7910 -1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5300 -0.3070 -1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1020 0.2210 -6.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7650 1.6180 -7.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7030 2.4700 -7.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 2.0950 -7.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2920 3.7510 -8.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 3.3650 -7.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 4.1980 -8.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 1.3120 -6.4770 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 3.7930 -7.2980 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1270 2.0620 -8.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9730 2.4440 -7.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 14 13 2 0 15 13 1 0 15 12 2 0 16 14 1 0 17 16 2 0 17 12 1 0 18 13 1 0 19 18 1 0 20 18 1 0 21 7 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 24 1 0 29 26 1 0 30 23 1 0 31 30 1 0 M END > (5) -11.00 $$$$ 76_1BL4_II260905080646011902345a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 7.8170 1.6380 -3.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2450 1.2780 -2.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1550 0.6510 -2.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 0.0280 -2.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 -0.5550 -2.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 -0.5610 -4.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 0.0290 -4.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 0.6350 -4.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1610 1.2710 -4.7950 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9730 2.3190 -3.7190 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1720 1.7410 -4.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6440 0.4900 -3.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0330 0.5900 -3.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9420 0.4900 -2.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6240 0.1100 -2.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0980 1.1730 -3.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9210 1.2250 -3.9690 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0870 0.2630 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 0.1000 -6.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8190 1.4550 -7.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7630 2.1120 -7.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 2.0670 -6.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4220 3.3550 -8.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 3.2950 -7.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1800 3.9440 -8.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 1.4560 -6.1400 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 3.8600 -7.2570 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 1.5280 -8.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1070 2.2690 -7.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 13 12 1 0 15 14 2 0 15 13 1 0 16 14 1 0 17 16 2 0 17 13 1 0 18 14 1 0 19 7 1 0 20 19 1 0 21 20 2 0 22 20 1 0 23 21 1 0 24 22 2 0 25 24 1 0 25 23 2 0 26 22 1 0 27 24 1 0 28 21 1 0 29 28 1 0 M END > (6) -10.30 $$$$ 76_1BL4_II260905080646011908293a RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 5.0070 -0.2510 -5.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 -0.6990 -4.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8730 -0.5390 -2.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8670 0.0550 -2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0100 0.5300 -2.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0950 1.1520 -2.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7700 1.3350 -3.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2520 0.8250 -4.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0540 0.3460 -4.3000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 -0.3730 -6.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 0.9470 -7.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0060 1.4870 -8.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7930 2.7300 -8.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 3.4350 -8.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.6870 -7.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 2.9080 -7.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 1.2150 -6.3070 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4660 3.5820 -7.5600 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3330 0.8020 -8.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3630 1.7770 -8.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0140 2.0200 -3.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1110 1.3050 -3.0070 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7560 2.3050 -2.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0880 3.5100 -2.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1510 0.6910 -3.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9020 0.7680 -5.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3190 0.0210 -3.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7850 0.2070 -6.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2010 -0.5400 -4.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9310 -0.4460 -5.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7590 -0.1310 -1.8610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.0160 -1.1340 -6.9550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 1 1 0 9 8 1 0 9 5 1 0 10 1 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 11 1 0 16 15 2 0 16 14 1 0 17 15 1 0 18 16 1 0 19 12 1 0 20 19 1 0 21 7 1 0 22 21 1 0 22 23 1 1 24 23 1 0 25 22 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 28 2 0 30 29 1 0 31 27 1 0 32 30 1 0 M CHG 1 21 1 M END > (7) -10.80 $$$$ 76_1BL4_II260905080646011908971a RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 7.9170 1.4030 -3.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2810 1.1390 -2.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1500 0.5910 -2.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 0.0930 -2.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 -0.4250 -2.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -0.4880 -4.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9890 -0.0190 -5.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0920 0.5200 -4.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2370 1.0450 -4.8890 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1240 1.9720 -3.8490 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1080 2.1520 -2.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5570 3.6620 -1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5910 3.4040 -2.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0600 2.6850 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5080 1.4360 -1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5470 1.1550 -2.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0480 5.0810 -1.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1200 2.9320 -0.0360 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1840 3.6140 -0.5440 F 0 0 0 0 0 0 0 0 0 0 0 0 13.6290 1.7830 0.4860 F 0 0 0 0 0 0 0 0 0 0 0 0 12.6940 3.6630 1.0320 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0920 -0.0170 -6.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7230 1.2790 -7.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 1.9730 -8.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 1.8250 -7.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 3.1700 -8.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 3.0130 -7.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 3.6890 -8.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 1.1970 -6.2350 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 3.5180 -7.4270 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9990 1.4520 -8.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9460 1.9450 -7.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 13 11 1 0 13 12 2 0 14 12 1 0 15 14 2 0 16 11 2 0 16 15 1 0 17 12 1 0 18 14 1 0 18 19 1 6 20 18 1 0 21 18 1 0 22 7 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 25 1 0 30 27 1 0 31 24 1 0 32 31 1 0 M END > (8) -11.80 $$$$ 76_1BL4_II260905080646011910249a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 7.6270 1.1530 -3.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8870 0.7140 -2.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7830 0.2910 -3.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 -0.2940 -2.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 -0.6160 -3.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.3840 -4.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7920 0.1540 -5.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8450 0.5030 -4.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0260 1.1090 -4.7550 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8790 1.6910 -3.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7340 1.8390 -2.0700 S 0 0 1 0 0 6 0 0 0 0 0 0 9.1480 2.8820 -1.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8430 0.4850 -1.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3550 2.3530 -2.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7150 3.7610 -2.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8050 4.7510 -3.3000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2350 6.1660 -3.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1440 5.2510 -3.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9360 0.4210 -6.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 1.8540 -7.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6730 2.6420 -7.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 2.4310 -6.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3730 3.9840 -8.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 3.7500 -7.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 4.5360 -7.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 1.6970 -6.4060 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 4.2730 -7.0570 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0440 2.1300 -8.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9350 2.4370 -7.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 2 0 13 11 2 0 11 14 1 6 15 14 1 0 16 15 1 1 17 16 1 0 18 16 1 0 18 17 1 0 19 7 1 0 20 19 1 0 21 20 2 0 22 20 1 0 23 21 1 0 24 22 2 0 25 24 1 0 25 23 2 0 26 22 1 0 27 24 1 0 28 21 1 0 29 28 1 0 M END > (9) -11.00 $$$$ 76_1BL4_II260905080646011910839a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 7.6400 1.5220 -3.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0270 1.1520 -2.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9590 0.5100 -2.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9130 -0.1340 -2.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 -0.7300 -2.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8850 -0.7260 -4.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 -0.1060 -5.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9120 0.5010 -4.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0070 1.1490 -4.8290 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7940 2.2090 -3.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9830 2.0890 -2.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9080 3.1840 -1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3290 1.9250 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7150 3.2460 -2.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6650 0.7810 -1.8110 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5160 0.8920 -2.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7200 4.4150 -1.6150 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5710 5.5020 -2.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3580 4.9580 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 -0.0800 -6.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 1.2730 -7.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5880 1.9240 -8.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 1.9270 -6.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2540 3.1810 -8.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 3.1650 -7.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0360 3.7970 -8.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 1.3560 -6.1270 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 3.7620 -7.2230 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 1.3330 -8.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9760 2.0880 -7.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 13 12 2 0 14 11 2 0 14 12 1 0 15 13 1 0 16 11 1 0 16 15 2 0 17 12 1 0 17 18 1 6 19 17 1 0 20 7 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 2 0 26 25 1 0 26 24 2 0 27 23 1 0 28 25 1 0 29 22 1 0 30 29 1 0 M END > (10) -11.60 $$$$ 76_1BL4_II260905080646011911135a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 7.4360 1.3230 -3.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7950 0.8110 -2.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7150 0.2930 -3.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6100 -0.4020 -2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 -0.8380 -3.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6690 -0.6160 -4.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7080 0.0460 -5.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7300 0.4980 -4.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 1.1850 -4.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7100 1.9510 -3.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7810 1.0040 -3.0720 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7770 1.6830 -2.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9070 0.8050 -1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2050 1.0780 -1.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4890 0.3930 -4.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8710 1.0300 -5.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9380 -1.2670 -4.2960 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5210 0.1520 -6.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6220 -1.1280 -5.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 0.3310 -6.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 1.7700 -7.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 2.5160 -7.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 2.3920 -6.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 3.8500 -8.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 3.7090 -7.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 4.4450 -7.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 1.7010 -6.2310 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 4.2810 -6.9360 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0070 1.9370 -8.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9100 2.0800 -7.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 11 12 1 1 13 12 1 0 14 13 2 0 15 11 1 0 16 15 2 0 17 15 1 0 18 16 1 0 19 18 2 0 19 17 1 0 20 7 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 2 0 26 25 1 0 26 24 2 0 27 23 1 0 28 25 1 0 29 22 1 0 30 29 1 0 M CHG 1 10 1 M END > (11) -11.80 $$$$ 76_1BL4_II260905080646011911214a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 4.7960 0.0550 -5.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 -0.6150 -4.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 -0.8110 -3.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7040 -0.3480 -2.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8030 0.3480 -3.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8740 0.8910 -2.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 1.4020 -3.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9480 1.1980 -4.7780 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8150 0.5280 -4.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9140 0.2920 -6.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 1.7310 -7.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6780 2.5260 -7.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3770 3.8710 -8.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 4.4180 -7.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 2.3040 -6.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1560 3.6260 -7.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 1.5630 -6.3940 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 4.1450 -7.0300 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0620 2.0360 -8.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0380 2.6530 -7.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6820 2.0680 -3.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8360 1.7000 -4.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1250 2.0330 -3.4780 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5670 0.8720 -2.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9030 3.3010 -2.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7860 1.2440 -1.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1390 3.6510 -1.8470 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5580 2.5220 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2560 4.2410 -2.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3340 5.7340 -2.6770 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7770 6.5070 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3920 6.3500 -1.7920 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 1 1 0 9 8 1 0 9 5 1 0 10 1 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 11 1 0 16 15 2 0 16 14 1 0 17 15 1 0 18 16 1 0 19 12 1 0 20 19 1 0 21 7 1 0 22 21 1 0 23 22 1 1 24 23 1 0 25 23 1 0 26 24 1 0 27 25 1 0 28 27 1 0 28 26 1 0 29 27 1 0 30 29 1 1 31 30 1 0 32 31 1 0 32 30 1 0 M CHG 1 27 1 M END > (12) -12.10 $$$$ 76_1BL4_II260905080646011913110a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 7.9000 1.4490 -3.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2950 1.1020 -2.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1560 0.5840 -2.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 0.0440 -2.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 -0.4280 -2.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9420 -0.4030 -4.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9840 0.0910 -5.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 0.6000 -4.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2250 1.1560 -4.8170 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 2.0260 -3.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1940 1.3560 -2.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0490 2.2650 -2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1960 4.4080 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4810 4.9780 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8930 3.5680 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4330 4.7070 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7420 2.8780 -0.9860 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8610 3.3260 -1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1420 3.8620 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3260 2.4850 -2.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2560 4.7250 1.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9960 0.1500 -6.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 1.5080 -7.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5720 2.2350 -7.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4140 2.0720 -6.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 3.5150 -8.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 3.3290 -7.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 4.0600 -8.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 1.3880 -6.1650 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 3.8480 -7.0890 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9410 1.7230 -8.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4460 2.4140 -9.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 14 13 2 0 15 13 1 0 16 14 1 0 17 15 1 0 17 12 2 0 18 15 2 0 19 18 1 0 19 16 2 0 20 18 1 0 20 12 1 0 21 13 1 0 22 7 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 25 1 0 30 27 1 0 31 24 1 0 32 31 1 0 M END > (13) -11.80 $$$$ 76_1BL4_II260905080646011914593a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 7.5080 1.2680 -3.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8280 0.7180 -2.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7460 0.2410 -3.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 -0.4250 -2.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 -0.8220 -3.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 -0.5890 -4.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.0470 -5.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8050 0.4630 -4.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9710 1.1040 -4.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6980 1.8570 -3.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8760 1.3810 -4.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1330 2.2320 -3.7000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8540 2.5510 -4.9800 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7870 3.5550 -2.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8860 4.0550 -2.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2440 3.9240 -2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5490 4.7170 -0.9440 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1250 4.6420 -1.0540 S 0 0 0 0 0 0 0 0 0 0 0 0 12.6450 5.0660 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 0.3550 -6.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9770 1.8160 -7.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 2.4980 -7.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 2.5290 -6.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 3.8590 -8.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6790 3.8730 -7.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 4.5430 -7.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 1.9060 -6.3690 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 4.5330 -7.0330 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3850 1.8090 -8.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4170 2.3700 -7.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 12 13 1 6 14 12 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 16 1 0 19 18 1 0 19 17 2 0 20 7 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 2 0 26 25 1 0 26 24 2 0 27 23 1 0 28 25 1 0 29 22 1 0 30 29 1 0 M CHG 1 13 1 M END > (14) -11.20 $$$$ 76_1BL4_II260905080646011916685a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 7.7260 1.5410 -3.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1390 1.1370 -2.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0620 0.5150 -2.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 -0.1220 -2.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.6930 -2.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9680 -0.6770 -4.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9690 -0.0910 -5.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0120 0.5210 -4.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0990 1.1860 -4.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8680 2.2410 -3.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0190 1.7730 -4.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2630 0.3320 -4.0920 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4480 -0.4630 -4.6210 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4270 0.0920 -3.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3460 -1.9640 -4.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2720 0.1270 -5.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5970 0.3150 -5.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9840 -0.0290 -6.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 1.3150 -7.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 2.0560 -8.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3490 1.8360 -6.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0680 3.3020 -8.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 3.0630 -7.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 3.8030 -8.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 1.1410 -6.1660 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 3.5390 -7.1650 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8890 1.5960 -8.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8210 1.9970 -7.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 6 13 12 1 0 14 12 1 0 14 13 1 0 13 15 1 1 16 13 1 0 17 16 2 0 18 7 1 0 19 18 1 0 20 19 2 0 21 19 1 0 22 20 1 0 23 21 2 0 24 23 1 0 24 22 2 0 25 21 1 0 26 23 1 0 27 20 1 0 28 27 1 0 M END > (15) -10.70 $$$$ 76_1BL4_II260905080646011916947a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 5.0410 -0.2240 -5.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 -0.7110 -4.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8490 -0.6240 -2.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 -0.0490 -2.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 0.4790 -2.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0150 1.1540 -2.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7150 1.3410 -3.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2300 0.8260 -4.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0490 0.3260 -4.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2530 -0.2290 -6.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0900 1.1400 -7.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0890 1.8320 -7.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 3.0820 -8.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 3.6560 -8.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 1.7480 -7.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 2.9840 -7.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8670 1.1150 -6.3320 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3260 3.5330 -7.4260 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4970 1.3240 -8.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9450 1.6660 -9.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8670 2.1680 -3.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0760 1.4000 -4.0330 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5020 1.6380 -5.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5190 2.9300 -5.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9170 0.5980 -6.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9220 3.2320 -7.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3360 0.8890 -7.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3210 2.2070 -8.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9270 -0.4890 -8.7510 Br 0 0 0 0 0 0 0 0 0 0 0 0 11.2700 1.6430 -3.1290 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2220 0.5480 -2.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6950 1.6200 -3.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 1 1 0 9 8 1 0 9 5 1 0 10 1 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 11 1 0 16 15 2 0 16 14 1 0 17 15 1 0 18 16 1 0 19 12 1 0 20 19 1 0 21 7 1 0 22 21 1 1 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 27 1 0 30 22 1 0 30 31 1 1 32 31 1 0 32 30 1 0 M CHG 1 21 1 M END > (16) -10.60 $$$$ 76_1BL4_II260905080646011917459a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 9.5250 0.6960 -4.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8910 0.2330 -5.4840 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4620 1.4150 -6.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8410 -0.9800 -5.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1780 -2.2810 -5.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8520 -2.3940 -5.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7730 -3.5150 -4.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5530 -3.6960 -4.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6960 -4.3560 -4.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2090 -3.8240 -4.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7920 -4.1030 -5.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1190 0.8540 -3.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 0.9190 -2.7390 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3420 0.8030 -5.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2460 0.8980 -3.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1020 0.7840 -4.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 0.9310 -2.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8620 0.6480 -5.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8640 0.8290 -2.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7490 0.6800 -4.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8470 0.5050 -6.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5930 1.5910 -7.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1850 2.9470 -7.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7600 1.2210 -8.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9440 3.8680 -8.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4970 2.1460 -8.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0940 3.4690 -8.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1780 -0.0540 -7.9980 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6040 1.7630 -9.4210 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9690 3.4710 -6.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 3.9800 -5.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 6 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 6 1 0 9 8 1 0 9 7 2 0 10 7 1 0 11 10 1 0 12 1 1 0 13 12 1 0 14 12 2 0 15 13 2 0 16 15 1 0 16 14 1 0 17 15 1 0 18 16 1 0 19 17 2 0 20 19 1 0 20 18 2 0 21 18 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 24 1 0 29 26 1 0 30 23 1 0 31 30 1 0 M CHG 1 1 1 M END > (17) -10.00 $$$$ 76_1BL4_II260905080646011918932a RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 7.5250 1.3190 -3.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8510 0.8240 -2.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 0.3080 -3.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 -0.3740 -2.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 -0.7900 -3.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -0.5630 -4.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7480 0.0610 -5.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7830 0.5060 -4.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9150 1.1840 -4.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7160 1.9050 -3.4410 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7150 1.4230 -2.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8130 2.4490 -2.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8900 4.3660 -2.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0580 4.3390 -3.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6750 3.4250 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0350 3.3930 -3.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6520 2.4740 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4870 1.3410 0.0740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.9760 5.3480 -2.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2240 4.9300 -2.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6840 6.6260 -1.9240 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 0.3380 -6.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 1.7910 -7.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5400 2.5750 -7.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 2.3780 -6.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 3.9080 -8.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 3.6960 -7.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 4.4670 -7.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 1.6480 -6.0710 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 4.2250 -6.6900 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8600 2.0050 -8.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 2.3470 -7.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 14 13 2 0 15 13 1 0 16 12 2 0 16 14 1 0 17 12 1 0 17 15 2 0 18 17 1 0 19 13 1 0 20 19 1 0 21 19 2 0 22 7 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 25 1 0 30 27 1 0 31 24 1 0 32 31 1 0 M CHG 1 21 1 M END > (18) -12.00 $$$$ 76_1BL4_II260905080646011922866a RDKit 3D 29 31 0 0 0 0 0 0 0 0999 V2000 7.5030 1.3780 -3.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9230 0.8640 -2.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8390 0.2910 -3.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7940 -0.4260 -2.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7840 -0.9160 -3.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7230 -4.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7150 -0.0410 -5.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7730 0.4570 -4.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8990 1.1340 -4.9390 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6720 2.0180 -3.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8230 1.3480 -3.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1900 1.8970 -3.5530 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9740 0.7570 -4.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2920 -0.5490 -4.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0650 2.6770 -2.5050 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1980 4.1640 -2.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3710 2.6410 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4840 2.0990 -2.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 0.2460 -6.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 1.6820 -7.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 2.4660 -7.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 2.2610 -6.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 3.8030 -8.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 3.5790 -7.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 4.3570 -7.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 1.5240 -6.3410 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 4.1080 -7.0040 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8980 1.9200 -8.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8670 2.3140 -7.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 1 13 12 1 0 14 13 1 0 15 12 1 0 15 16 1 6 17 15 1 0 18 15 1 0 19 7 1 0 20 19 1 0 21 20 2 0 22 20 1 0 23 21 1 0 24 22 2 0 25 24 1 0 25 23 2 0 26 22 1 0 27 24 1 0 28 21 1 0 29 28 1 0 M CHG 1 13 1 M END > (19) -11.60 $$$$ 76_1BL4_II260905080646011923296a RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 7.6620 1.3610 -3.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0290 0.8480 -2.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9140 0.3690 -3.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8160 -0.2920 -2.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 -0.6800 -3.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 -0.4380 -4.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 0.1760 -5.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8730 0.5860 -4.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0140 1.2350 -4.8450 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8890 1.9590 -3.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8100 1.8160 -2.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6760 1.2020 -1.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0900 2.5400 -2.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3200 4.1970 -4.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4550 3.9330 -3.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1380 3.5020 -3.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4120 2.9940 -2.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2260 2.2920 -2.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6420 2.7140 -1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2390 5.0930 -5.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8210 6.3730 -4.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 0.4650 -6.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 1.9260 -7.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6160 2.6810 -7.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 2.5710 -6.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3700 4.0420 -8.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 3.9120 -7.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1740 4.6530 -7.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 1.8940 -6.0470 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 4.5020 -6.6450 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9490 2.1030 -8.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9190 2.4880 -7.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 2 0 13 11 1 0 15 14 2 0 16 14 1 0 16 13 2 0 17 15 1 0 18 17 2 0 18 13 1 0 19 17 1 0 20 14 1 0 21 20 1 0 22 7 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 25 1 0 30 27 1 0 31 24 1 0 32 31 1 0 M END > (20) -11.30 $$$$ 76_1BL4_II260905080646011925954a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 7.9490 1.5980 -3.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3000 1.2990 -2.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2120 0.6880 -2.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 0.1280 -2.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 -0.4580 -2.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 -0.5330 -4.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1510 -0.0010 -5.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1960 0.6100 -4.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3230 1.1990 -4.8250 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1320 2.2480 -3.7480 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3080 2.0050 -3.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2230 3.0590 -2.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3430 2.5420 -2.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3070 0.8440 -1.9620 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7880 0.7650 -2.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0320 4.5350 -2.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1470 5.4000 -2.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7990 6.8800 -2.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2990 -0.0050 -6.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 1.3220 -7.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8090 1.5450 -7.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6910 2.3650 -7.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0100 2.8010 -8.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9130 3.5970 -7.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0680 3.8230 -8.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 2.1710 -6.4320 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0080 4.5780 -7.6090 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8650 0.4820 -8.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9220 0.7220 -7.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 11 2 0 15 14 1 0 16 12 1 0 17 16 1 0 18 17 1 0 19 7 1 0 20 19 1 0 21 20 2 0 22 20 1 0 23 21 1 0 24 22 2 0 25 24 1 0 25 23 2 0 26 22 1 0 27 24 1 0 28 21 1 0 29 28 1 0 M END > (21) -10.30 $$$$ 76_1BL4_II260905080646011932024a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 7.7940 1.3310 -3.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1390 1.1650 -2.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0430 0.5400 -2.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9410 0.0490 -2.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9520 -0.6120 -2.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 -0.8540 -4.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 -0.3930 -4.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0450 0.3310 -4.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1260 0.9630 -4.8600 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0420 1.8250 -3.7930 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9320 1.3170 -2.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8470 2.3660 -2.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8090 2.1140 -1.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4340 3.2970 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8860 4.3050 -1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8920 3.7210 -2.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2390 0.8180 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4460 0.2520 -1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2170 -0.3420 -2.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5490 0.3650 -0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -0.6420 -6.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1510 0.6170 -7.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2110 1.0050 -8.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.4200 -7.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 2.1660 -8.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8900 2.5690 -8.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 2.9480 -8.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 1.0730 -6.4810 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 3.3160 -7.9910 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4860 0.2060 -8.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5830 1.1010 -8.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 12 2 0 16 15 1 0 17 13 1 0 18 17 1 0 19 18 2 0 20 18 1 0 21 7 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 24 1 0 29 26 1 0 30 23 1 0 31 30 1 0 M CHG 1 20 -1 M END > (22) -10.90 $$$$ 76_1BL4_II260905080646011932919a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 8.0860 1.2380 -3.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5300 1.0820 -2.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3600 0.5510 -3.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 0.1280 -2.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -0.2740 -2.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 -0.2670 -4.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 0.1200 -5.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2210 0.4710 -4.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3980 0.8190 -5.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2840 1.9780 -4.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2930 1.8220 -3.1410 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4850 3.2060 -2.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6020 1.1610 -3.6590 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8420 0.0360 -2.9840 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8810 -0.2110 -4.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7040 1.0000 -2.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5610 -0.7420 -5.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3240 -0.1840 -4.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7590 -1.2800 -2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9970 0.2090 -6.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7410 1.6160 -7.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6670 2.4070 -7.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 2.1600 -6.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 3.6910 -8.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 3.4290 -7.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 4.2000 -8.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5740 1.4350 -6.1840 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 3.9140 -7.0290 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0720 1.9770 -8.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0420 2.5630 -7.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 11 12 1 6 13 11 1 0 15 14 1 0 16 14 1 0 13 16 1 1 17 15 1 0 18 17 1 0 18 13 1 0 14 19 1 1 20 7 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 2 0 26 25 1 0 26 24 2 0 27 23 1 0 28 25 1 0 29 22 1 0 30 29 1 0 M CHG 1 10 1 M END > (23) -10.80 $$$$ 76_1BL4_II260905080646011933286a RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 7.8750 1.5100 -3.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2210 1.1780 -2.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1190 0.6180 -2.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 0.1120 -2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 -0.4440 -2.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -0.5470 -4.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 -0.0750 -5.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1400 0.5310 -4.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2940 1.0610 -4.7460 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0430 2.1630 -3.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1630 1.6220 -2.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9100 2.7140 -2.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1670 4.8170 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4280 5.0620 -1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3890 3.5000 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8020 4.0210 -2.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7060 2.3850 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1600 3.3260 0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7810 1.1450 -0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6840 6.0020 -0.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4840 7.1180 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -0.1570 -6.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 1.1540 -7.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1610 1.4990 -8.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 2.0600 -7.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 2.7600 -8.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 3.2890 -7.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0450 3.6520 -8.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 1.7170 -6.1910 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 4.1200 -7.4420 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2670 0.5740 -8.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1470 0.2760 -10.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 14 13 2 0 15 13 1 0 16 14 1 0 16 12 2 0 17 15 2 0 17 12 1 0 18 15 1 0 19 17 1 0 20 13 1 0 21 20 1 0 22 7 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 25 1 0 30 27 1 0 31 24 1 0 32 31 1 0 M CHG 2 18 -1 19 -1 M END > (24) -11.60 $$$$ 76_1BL4_II260905080646011934868a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 8.0150 1.4830 -3.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3300 1.1860 -2.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2180 0.6590 -3.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0820 0.1150 -2.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 -0.3570 -3.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0790 -0.3220 -4.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1450 0.2010 -5.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2200 0.6810 -4.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3950 1.2320 -4.9190 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2030 2.0990 -3.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1850 1.5210 -2.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4810 2.3300 -2.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3550 3.8440 -2.5380 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6010 4.5980 -2.9730 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0140 5.4940 -1.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4800 4.7900 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1530 4.2280 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5390 5.3370 -4.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2670 6.6630 -4.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 0.2640 -6.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2140 1.6770 -7.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 2.5120 -7.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3650 2.1740 -7.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 3.8100 -7.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4070 3.4550 -8.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2990 4.2810 -8.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4600 1.4040 -8.0720 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5260 3.8920 -9.1050 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 2.0630 -6.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 2.6490 -7.3980 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 13 12 1 1 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 13 1 0 18 14 1 0 19 18 1 0 20 7 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 2 0 26 24 2 0 26 25 1 0 27 23 1 0 28 25 1 0 29 22 1 0 30 29 1 0 M CHG 1 14 1 M END > (25) -10.60 $$$$ 76_1BL4_II260905080646011941060a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 7.9580 1.6330 -3.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2900 1.1710 -2.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 0.5590 -2.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 -0.1380 -2.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 -0.6780 -3.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2850 -0.5660 -4.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 0.0920 -5.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2970 0.6540 -4.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4090 1.3520 -4.6860 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0790 2.3280 -3.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2820 1.9860 -4.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4850 2.2990 -3.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7410 2.9440 -1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5080 3.5870 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8230 1.9690 -2.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3970 3.2700 -2.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7090 1.6550 -3.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9100 3.2830 -0.6630 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1080 2.3450 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4700 3.2940 0.7580 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5140 0.2940 -6.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 1.6140 -7.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8830 2.4970 -7.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 1.9570 -7.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 3.7080 -8.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 3.1490 -7.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9990 4.0310 -8.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 1.1180 -6.4170 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 3.4550 -7.3960 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3510 2.1880 -8.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 2.6430 -7.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 14 13 2 0 15 13 1 0 16 14 1 0 16 12 2 0 17 15 2 0 17 12 1 0 18 13 1 0 18 19 1 1 20 18 1 0 21 7 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 24 1 0 29 26 1 0 30 23 1 0 31 30 1 0 M CHG 1 20 1 M END > (26) -10.50 $$$$ 76_1BL4_II260905080646011941283b RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 8.0580 0.9080 -3.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3320 0.9670 -2.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1030 0.8430 -3.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8430 0.8370 -2.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7180 0.7380 -3.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 0.6470 -4.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9440 0.6380 -5.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1160 0.7120 -4.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4200 0.6840 -4.8070 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4860 0.9910 -3.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9900 2.2710 -4.2410 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7350 3.1420 -2.6020 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7590 3.3900 -3.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3050 3.3040 -3.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2240 3.0580 -5.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2220 1.9150 -5.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0460 3.9670 -1.3180 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5090 5.4010 -1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5240 3.2600 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4710 4.0160 -1.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0870 0.5730 -6.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6990 1.8040 -7.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0610 3.0710 -7.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9700 1.6800 -7.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7230 4.1580 -7.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6010 2.7650 -8.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 4.0060 -8.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 0.4890 -7.9070 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8110 2.6170 -9.0600 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 3.3130 -6.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 4.5540 -6.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 1 12 13 1 6 14 11 1 0 14 12 1 0 15 13 1 0 16 11 1 0 16 15 1 0 17 12 1 0 17 18 1 6 19 17 1 0 20 17 1 0 21 7 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 24 1 0 29 26 1 0 30 23 1 0 31 30 1 0 M CHG 1 10 1 M END > (27) -10.70 $$$$ 76_1BL4_II260905080646011941509a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 7.7750 1.2750 -4.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0930 1.0900 -2.8800 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9190 0.6700 -3.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7480 0.2910 -2.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6640 -0.1200 -3.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6580 -0.1840 -4.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7580 0.1830 -5.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8930 0.6040 -4.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1050 0.9910 -5.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0420 1.7040 -4.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9910 1.1340 -3.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8380 2.1960 -2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2710 4.3060 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4250 4.5690 -2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3870 2.9940 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7180 3.5230 -2.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6520 1.9410 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0340 5.2240 -0.5230 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1260 6.5220 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9180 0.6360 -0.8460 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8440 0.1580 -6.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7820 1.1940 -7.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 2.5760 -7.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 0.7610 -8.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3980 3.4700 -8.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8930 1.6600 -8.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6010 3.0160 -8.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2980 -0.5470 -8.0640 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0430 1.2220 -9.1560 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 3.1410 -7.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3720 3.7030 -5.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 14 13 2 0 15 13 1 0 16 12 2 0 16 14 1 0 17 12 1 0 17 15 2 0 18 13 1 0 19 18 1 0 20 17 1 0 21 7 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 24 1 0 29 26 1 0 30 23 1 0 31 30 1 0 M END > (28) -10.30 $$$$ 76_1BL4_II260905080646011942630a RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 7.8640 1.5730 -3.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0920 1.3610 -2.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0560 0.7370 -3.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8710 0.2150 -2.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 -0.3620 -3.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1160 -0.4600 -4.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2300 0.0360 -5.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2090 0.6160 -4.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4220 1.1450 -4.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0770 2.3240 -3.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2730 1.4970 -3.2070 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0450 0.0160 -3.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7820 1.8090 -1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1760 0.9080 -0.9210 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8330 3.1130 -1.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4970 1.6860 0.1300 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2880 3.0070 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5660 4.0420 0.8790 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6850 3.9830 1.9070 F 0 0 0 0 0 0 0 0 0 0 0 0 11.5130 5.2930 0.3660 F 0 0 0 0 0 0 0 0 0 0 0 0 12.8060 3.8830 1.4110 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4700 -0.0180 -6.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 1.3310 -7.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 2.4400 -7.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0030 1.4870 -8.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 3.6570 -7.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3530 2.6960 -8.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5030 3.7870 -8.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8520 0.4530 -8.1670 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5200 2.8120 -9.3010 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 2.3750 -6.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 2.2110 -7.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 11 12 1 1 13 11 1 0 14 13 2 0 15 13 1 0 16 14 1 0 17 15 2 0 17 16 1 0 18 17 1 0 18 19 1 1 20 18 1 0 21 18 1 0 22 7 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 26 2 0 28 27 1 0 29 25 1 0 30 27 1 0 31 24 1 0 32 31 1 0 M CHG 1 10 1 M END > (29) -10.30 $$$$ 76_1BL4_II260905080646011944730a RDKit 3D 30 32 0 0 0 0 0 0 0 0999 V2000 8.8420 2.2130 -3.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0220 1.3520 -3.3850 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9990 0.1280 -4.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3340 2.1070 -3.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3060 1.6020 -4.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2690 3.3510 -3.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5390 4.0120 -2.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1300 3.6280 -1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1050 3.6580 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2780 3.6740 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6040 1.4930 -3.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0130 1.1540 -2.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0230 1.1060 -4.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 0.5190 -2.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 0.4720 -4.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8670 -0.0900 -2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8700 -0.1470 -5.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 -0.6810 -2.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8640 -0.7160 -4.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -0.1060 -6.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6920 1.2180 -7.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5890 1.8540 -8.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 1.8280 -6.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2240 3.0850 -8.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 3.0400 -7.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 3.6750 -8.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5810 1.2260 -6.1650 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 3.6020 -7.3100 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 1.2640 -8.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8150 2.2870 -8.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 6 4 2 1 0 5 4 2 0 6 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 3 0 11 1 1 0 12 11 1 0 13 11 2 0 14 12 2 0 15 14 1 0 15 13 1 0 16 14 1 0 17 15 1 0 18 16 2 0 19 18 1 0 19 17 2 0 20 17 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 2 0 26 25 1 0 26 24 2 0 27 23 1 0 28 25 1 0 29 22 1 0 30 29 1 0 M CHG 1 1 1 M END > (30) -10.90 $$$$ 76_1BL4_II260905080646011947446a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 7.5550 1.2140 -3.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8580 0.7200 -2.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 0.2230 -3.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 -0.4310 -2.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 -0.8500 -3.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 -0.6510 -4.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 -0.0290 -5.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8300 0.4080 -4.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 1.0530 -4.7460 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7370 1.8290 -3.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6210 2.0460 -4.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6650 3.0640 -4.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9610 2.7060 -1.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6200 3.9790 -2.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9760 1.6450 -1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5550 4.0830 -3.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9110 1.7460 -2.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6870 2.9420 -3.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2520 2.2060 -2.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 0.2530 -6.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7160 1.6610 -7.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6410 2.4520 -7.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 2.1880 -6.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 3.7520 -8.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 3.4680 -7.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 4.2570 -8.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 1.4430 -6.3270 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 3.9510 -7.1290 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0320 1.9660 -8.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9710 2.4900 -7.3870 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 14 13 1 0 15 13 1 0 16 14 2 0 17 15 2 0 18 12 2 3 18 17 1 0 18 16 1 0 19 13 1 0 20 7 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 2 0 26 25 1 0 26 24 2 0 27 23 1 0 28 25 1 0 29 22 1 0 30 29 1 0 M CHG 1 13 1 M END > (31) -11.00 $$$$ 76_1BL4_II260905080646011947893a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 7.9730 1.4910 -3.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3400 1.2450 -2.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1870 0.7440 -2.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0630 0.2870 -2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 -0.1850 -2.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 -0.2420 -4.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0170 0.1690 -5.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 0.6790 -4.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2850 1.1840 -4.8360 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2060 1.9990 -3.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2340 1.4610 -2.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0130 2.5870 -2.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4360 4.5370 -2.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3700 4.5620 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7670 3.5080 -2.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6340 3.5940 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9590 2.6150 -0.8340 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2360 5.5960 -2.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8060 3.4330 -4.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 0.1530 -6.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 1.5110 -7.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 1.7910 -7.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3790 2.5380 -6.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5540 3.0810 -8.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5320 3.8030 -7.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6160 4.0820 -8.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 2.2950 -6.1510 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 4.7590 -7.2360 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4630 0.7360 -8.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0370 -0.0880 -9.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 14 13 2 0 15 13 1 0 15 12 2 0 16 14 1 0 17 16 2 0 17 12 1 0 18 13 1 0 19 15 1 0 20 7 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 2 0 26 25 1 0 26 24 2 0 27 23 1 0 28 25 1 0 29 22 1 0 30 29 1 0 M END > (32) -10.80 $$$$ 76_1BL4_II260905080646011948636a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 7.7860 1.4820 -3.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1540 1.1200 -2.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0470 0.5640 -2.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -0.0210 -2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9150 -0.5100 -2.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8900 -0.4550 -4.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 0.0920 -5.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0080 0.5980 -4.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1400 1.1990 -4.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9730 2.1000 -3.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0010 1.7140 -2.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3260 2.2970 -3.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7240 3.3720 -3.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9500 4.0690 -2.9110 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3960 2.1790 -4.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7620 3.5140 -2.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1980 1.6730 -3.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0650 3.9490 -4.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9240 5.1170 -5.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 0.2200 -6.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1480 1.6310 -7.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2480 2.0630 -7.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1300 2.5500 -6.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2730 3.3890 -8.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 3.8570 -7.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 4.2830 -8.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 2.1700 -6.0910 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 4.7200 -7.0230 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3770 1.1390 -8.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4850 1.4150 -7.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 14 13 2 0 15 13 1 0 16 14 1 0 16 12 2 0 17 15 2 0 17 12 1 0 18 13 1 0 19 18 1 0 20 7 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 2 0 26 25 1 0 26 24 2 0 27 23 1 0 28 25 1 0 29 22 1 0 30 29 1 0 M END > (33) -10.50 $$$$ 76_1BL4_II260905080646011949999a RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 7.6140 1.3960 -3.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9430 0.9060 -2.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8610 0.3880 -3.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 -0.2660 -2.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7580 -0.7240 -3.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8190 -0.5720 -4.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 0.0420 -5.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8930 0.5370 -4.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0320 1.1930 -4.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7770 2.0030 -3.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8040 2.1730 -4.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9590 1.2110 -4.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8570 1.2820 -3.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8960 0.3430 -2.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0450 -0.6710 -3.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1290 0.1820 -5.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1600 -0.7480 -4.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3210 -2.0130 -6.1370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.7370 2.3450 -2.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0390 2.1640 -1.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4790 3.6390 -2.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 0.2320 -6.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7670 1.6520 -7.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7390 2.4410 -7.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 2.1960 -7.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3760 3.7300 -8.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 3.4760 -7.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 4.2480 -8.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 1.4600 -6.4100 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 3.9670 -7.2470 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1260 1.9150 -8.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1130 2.5490 -7.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 16 12 1 0 17 16 2 0 17 15 1 0 18 17 1 0 19 13 1 0 20 19 2 0 21 19 1 0 22 7 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 25 1 0 30 27 1 0 31 24 1 0 32 31 1 0 M END > (34) -11.90 $$$$ 76_1BL4_II260905080646011950355a RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 7.9480 1.4110 -3.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3370 1.1260 -2.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 0.6200 -2.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0570 0.1380 -2.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -0.3160 -2.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9710 -0.3290 -4.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0460 0.1010 -5.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1510 0.5840 -4.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3320 1.0860 -4.8080 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2480 1.9830 -3.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2680 1.0360 -3.1590 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9050 1.6550 -1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4940 3.2310 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0610 2.1320 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8290 2.9480 -1.6930 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7560 0.7140 -0.7990 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5350 4.6430 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0970 4.7430 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3690 0.7410 -4.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6780 1.7280 -5.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8690 -0.3740 -4.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 0.1400 -6.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 1.4900 -7.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6760 2.2550 -7.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 2.0070 -7.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2740 3.5050 -8.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0830 3.2420 -7.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 3.9960 -8.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 1.3080 -6.2990 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8510 3.7180 -7.3000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0970 1.8100 -8.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0050 2.5120 -7.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 6 12 11 1 0 14 13 2 0 15 13 1 0 15 12 2 0 16 14 1 0 16 12 1 0 17 13 1 0 18 17 1 0 19 11 1 0 20 19 1 0 21 19 2 0 22 7 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 25 1 0 30 27 1 0 31 24 1 0 32 31 1 0 M CHG 1 10 1 M END > (35) -12.30 $$$$ 76_1BL4_II260905080646011951258a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 7.9980 0.4620 -3.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2030 0.9010 -2.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 0.7150 -3.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 0.9790 -2.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6320 0.7080 -3.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 0.1570 -4.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 -0.1070 -5.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1090 0.1600 -4.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4380 -0.0480 -4.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4310 0.5380 -3.4280 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8750 1.7220 -2.6320 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2460 3.8800 -1.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2450 3.8620 -3.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5360 2.5030 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1530 2.9300 -3.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1190 1.3620 -1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2080 4.9580 -0.8980 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1670 6.2330 -1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7720 5.2910 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 -0.6560 -6.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1110 0.2050 -7.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2960 -0.2660 -8.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7090 1.5310 -7.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0320 0.6130 -8.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4480 2.3780 -8.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6090 1.9270 -9.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 1.9970 -7.0810 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0430 3.6390 -8.6840 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8380 -1.6620 -7.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6410 -1.7290 -6.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 6 13 12 1 0 14 12 1 0 15 11 1 0 15 13 1 0 16 11 1 0 16 14 1 0 17 12 1 0 17 18 1 6 19 17 1 0 20 7 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 2 0 26 25 1 0 26 24 2 0 27 23 1 0 28 25 1 0 29 22 1 0 30 29 1 0 M CHG 2 10 1 12 1 M END > (36) -10.40 $$$$ 76_1BL4_II260905080646011955761a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 4.9330 0.1360 -5.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 -0.4020 -4.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9600 -0.4380 -2.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0160 0.0460 -2.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1110 0.6010 -2.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2430 1.1270 -2.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8580 1.4680 -3.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1810 1.1900 -4.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0410 0.6290 -4.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9430 0.1950 -6.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 1.5840 -7.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8910 2.0820 -8.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7420 3.3750 -8.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 4.1800 -8.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8270 2.4260 -6.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 3.7010 -7.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 2.0040 -5.9560 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 4.4820 -7.0270 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0950 1.2780 -8.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7650 0.3900 -9.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0680 2.0420 -3.6940 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2060 1.3920 -3.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8980 2.3260 -2.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9540 3.7010 -2.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4510 1.8450 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5620 4.5800 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0640 2.7190 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1270 4.0970 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5600 6.4210 -1.9660 Br 0 0 0 0 0 0 0 0 0 0 0 0 12.7800 1.9220 1.5540 Br 0 0 0 0 0 0 0 0 0 0 0 0 12.9620 5.2890 0.9500 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 1 1 0 9 8 1 0 9 5 1 0 10 1 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 11 1 0 16 15 2 0 16 14 1 0 17 15 1 0 18 16 1 0 19 12 1 0 20 19 1 0 21 7 1 0 22 21 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 26 1 0 30 27 1 0 31 28 1 0 M END > (37) -12.00 $$$$ 76_1BL4_II260905080646011957975a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 8.1610 1.4030 -3.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4150 1.3740 -2.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2180 1.0680 -3.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 0.8890 -2.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8780 0.5860 -3.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 0.4300 -4.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 0.5830 -5.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2430 0.9090 -4.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5090 1.1280 -4.9270 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4720 1.6910 -3.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1640 1.7190 -2.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6460 2.1800 -2.6180 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3870 2.2320 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6830 3.5950 -3.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8570 3.3180 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1620 4.6950 -2.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8850 4.6910 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3960 1.2130 -3.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 0.4350 -6.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8560 1.6410 -7.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 2.9180 -7.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0840 1.4860 -8.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8930 3.9930 -8.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6990 2.5550 -8.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1100 3.8110 -8.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6910 0.2890 -8.0980 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8740 2.3830 -9.3550 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 3.2050 -6.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1860 3.9440 -5.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 12 1 0 15 13 1 0 16 14 1 0 17 16 1 0 17 15 1 0 12 18 1 6 19 7 1 0 20 19 1 0 21 20 2 0 22 20 1 0 23 21 1 0 24 22 2 0 25 24 1 0 25 23 2 0 26 22 1 0 27 24 1 0 28 21 1 0 29 28 1 0 M END > (38) -10.10 $$$$ 76_1BL4_II260905080646011958342a RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 7.9930 0.9790 -3.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2340 1.1590 -2.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0340 0.8030 -2.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7910 0.7460 -2.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6940 0.3280 -2.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 -0.0630 -4.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 0.0030 -4.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0670 0.4240 -4.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3450 0.5380 -4.7080 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3080 1.2290 -3.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8290 2.5740 -3.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3490 2.6990 -3.7550 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6200 3.5620 -5.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6720 4.3970 -5.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7140 4.5540 -4.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1900 3.1710 -2.4980 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6470 3.4590 -2.9650 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7190 3.3950 -6.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5700 4.4190 -1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2440 2.0440 -1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5030 3.8120 -1.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 -0.4000 -6.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 0.7620 -7.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5130 0.8590 -8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 1.8060 -7.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6950 2.0060 -8.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 2.9170 -8.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 3.0270 -8.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 1.7390 -6.6550 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6860 3.8980 -8.2470 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5900 -0.2050 -8.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8130 -0.7720 -9.3910 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 1 13 12 1 0 14 13 2 0 15 14 1 0 16 12 1 0 17 16 1 0 17 15 1 0 18 13 1 0 16 19 1 1 20 16 1 0 17 21 1 1 22 7 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 25 1 0 30 27 1 0 31 24 1 0 32 31 1 0 M END > (39) -10.70 $$$$ 76_1BL4_II260905080646011959313a RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 7.7580 1.4570 -3.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1320 1.0140 -2.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0420 0.4450 -2.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9680 -0.2130 -2.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 -0.7140 -3.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 -0.5950 -4.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9380 0.0400 -5.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.5510 -4.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1140 1.2030 -4.7910 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9140 2.1150 -3.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2030 1.8750 -3.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2900 2.6080 -3.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6370 2.2570 -4.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4920 0.6840 -4.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6930 1.1710 -5.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6190 2.9340 -3.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6320 0.3510 -5.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9630 0.7540 -5.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2660 3.8580 -2.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4410 3.5970 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7050 2.1380 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9810 0.1800 -6.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6880 1.5670 -7.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 2.3300 -7.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 2.1320 -6.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2380 3.6060 -8.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0820 3.3930 -7.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 4.1340 -8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 1.4530 -6.1680 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 3.9120 -7.0940 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0060 1.8400 -8.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 2.7250 -9.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 11 1 0 15 13 1 0 16 13 2 0 17 14 2 0 17 15 1 0 18 15 1 0 19 12 1 0 20 19 1 0 21 20 1 0 22 7 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 25 1 0 30 27 1 0 31 24 1 0 32 31 1 0 M END > (40) -11.20 $$$$ 76_1BL4_II260905080646011960981a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 5.0330 0.0890 -5.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 -0.4030 -4.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 -0.3770 -2.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0660 0.1380 -2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1670 0.6720 -2.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2910 1.2200 -2.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9150 1.5240 -3.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2470 1.2120 -4.8120 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1170 0.6410 -4.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0560 0.1060 -6.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6880 1.4270 -7.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 2.2010 -7.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 3.4260 -8.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8360 3.8760 -8.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 1.8970 -7.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 3.1050 -7.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 1.1700 -6.3390 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 3.5340 -7.4010 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0180 1.7990 -8.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9050 2.6450 -7.5230 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1210 2.1030 -3.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1550 1.7530 -4.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8760 3.0190 -5.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0590 3.3220 -4.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7890 2.3020 -3.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4090 4.6250 -4.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8680 2.5340 -2.7910 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4900 4.8560 -3.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2020 3.8350 -2.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 1 1 0 9 8 1 0 9 5 1 0 10 1 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 11 1 0 16 15 2 0 16 14 1 0 17 15 1 0 18 16 1 0 19 12 1 0 20 19 1 0 21 7 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 28 1 0 29 27 2 0 M END > (41) -10.90 $$$$ 76_1BL4_II260905080646011962725a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 7.5580 1.3900 -3.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8930 0.9550 -2.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8090 0.4090 -3.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 -0.2290 -2.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6940 -0.6890 -3.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7180 -0.5500 -4.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7740 0.0370 -5.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8180 0.5200 -4.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9530 1.1640 -4.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7410 2.0030 -3.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8630 1.4040 -2.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1920 1.7680 -3.5770 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5550 3.2480 -3.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1530 2.5470 -4.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3220 0.7780 -3.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3740 -0.9900 -2.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8880 -0.3630 -1.9030 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9520 -0.7960 -4.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8740 0.5000 -2.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9340 0.0760 -4.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4270 -1.8610 -2.7840 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8630 0.2310 -6.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6670 1.6650 -7.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 2.4150 -7.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 2.2850 -6.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 3.7260 -8.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1570 3.5840 -7.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0860 4.3090 -8.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5200 1.6170 -6.2380 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 4.1430 -7.0530 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0070 1.9010 -8.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9760 2.4200 -7.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 1 13 12 1 0 14 13 1 0 14 12 1 0 15 12 1 0 17 16 2 0 18 16 1 0 19 17 1 0 19 15 2 0 20 18 2 0 20 15 1 0 21 16 1 0 22 7 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 25 1 0 30 27 1 0 31 24 1 0 32 31 1 0 M END > (42) -11.30 $$$$ 76_1BL4_II260905080646011966126a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 7.4310 1.3420 -3.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7490 0.8200 -2.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 0.3120 -3.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5680 -0.3890 -2.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 -0.8390 -3.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 -0.6250 -4.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6950 0.0650 -5.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7060 0.5270 -4.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8400 1.2110 -4.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5970 1.9710 -3.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7940 1.4570 -4.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8750 1.2460 -2.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0640 0.2520 -2.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8310 0.9670 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0300 0.4390 -3.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7100 1.7820 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7440 1.9230 -1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0980 -0.4800 -2.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2060 0.8790 0.6310 I 0 0 0 0 0 0 0 0 0 0 0 0 12.2610 -0.5590 -5.1360 I 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 0.2960 -6.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7720 1.7550 -7.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8390 2.4430 -7.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 2.4650 -6.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 3.8140 -8.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 3.8100 -7.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 4.4940 -7.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.8380 -6.3570 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 4.4610 -6.9960 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1640 1.7970 -8.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 2.3470 -7.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 14 13 2 0 15 12 2 0 15 13 1 0 16 14 1 0 17 12 1 0 17 16 2 0 18 13 1 0 19 14 1 0 20 15 1 0 21 7 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 24 1 0 29 26 1 0 30 23 1 0 31 30 1 0 M CHG 1 18 -1 M END > (43) -11.80 $$$$ 76_1BL4_II260905080646011966435a RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 7.7460 1.5350 -3.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1420 1.0960 -2.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 0.5090 -2.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9860 -0.1210 -2.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 -0.6480 -2.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 -0.5900 -4.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9460 -0.0130 -5.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0050 0.5550 -4.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1010 1.2070 -4.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8950 2.2140 -3.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0770 2.0320 -2.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8740 3.0010 -1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3960 1.8410 -1.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7600 3.1480 -2.7000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6300 0.8000 -1.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4890 0.8230 -2.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8450 4.4570 -1.6710 S 0 0 0 0 0 0 0 0 0 0 0 0 11.4930 5.6690 -1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9720 6.7310 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3580 7.8230 -1.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8710 6.4170 0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9700 0.0870 -6.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 1.4610 -7.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 2.2200 -7.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 2.0050 -6.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1710 3.5260 -8.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 3.2800 -7.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 4.0520 -8.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 1.2800 -6.1770 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 3.7730 -7.0080 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 1.7150 -8.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8340 2.7890 -8.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 13 12 2 0 14 11 2 0 14 12 1 0 15 13 1 0 16 11 1 0 16 15 2 0 17 12 1 0 18 17 1 0 19 18 1 0 20 19 2 0 21 19 1 0 22 7 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 25 1 0 30 27 1 0 31 24 1 0 32 31 1 0 M CHG 1 21 -1 M END > (44) -11.60 $$$$ 76_1BL4_II260905080646011967777a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 8.2100 1.2050 -3.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 1.1890 -2.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3340 0.9860 -3.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 0.8770 -2.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 0.6480 -2.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 0.4980 -4.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0120 0.5860 -5.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2300 0.8530 -4.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4740 1.0460 -4.9880 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6180 1.3560 -4.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1940 2.2490 -2.9830 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9340 1.3360 -1.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2620 1.1210 -2.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0540 0.3590 -1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0610 3.3570 -3.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5500 4.3960 -2.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4220 3.3370 -4.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3690 5.3900 -3.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2420 4.3330 -5.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7130 5.3590 -4.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 0.4200 -6.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7420 1.5220 -7.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 2.8650 -7.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 1.1910 -8.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0660 3.8240 -8.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 2.1500 -8.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2470 3.4670 -8.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3870 -0.0720 -7.9710 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8140 1.8080 -9.3120 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0450 3.3310 -6.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 4.1450 -5.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 11 12 1 1 13 12 1 0 14 13 1 0 15 11 1 0 16 15 2 0 17 15 1 0 18 16 1 0 19 17 2 0 20 19 1 0 20 18 2 0 21 7 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 24 1 0 29 26 1 0 30 23 1 0 31 30 1 0 M CHG 1 10 1 M END > (45) -10.80 $$$$ 76_1BL4_II260905080646011969021a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 5.6300 1.7560 -8.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 3.0220 -8.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 3.5980 -8.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 2.9180 -7.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 3.4750 -7.3250 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4200 1.6800 -7.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 1.0630 -6.2560 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 1.0840 -7.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0130 1.1990 -8.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2830 1.0860 -9.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9620 -0.2330 -6.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -0.1700 -4.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8230 -0.6560 -4.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9070 0.4580 -4.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7990 -0.5540 -2.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0450 1.0490 -4.7290 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 0.5750 -2.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7960 0.0350 -2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6140 1.4670 -3.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9900 1.1980 -2.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8940 2.0990 -3.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9930 1.1510 -3.3450 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8360 0.8660 -4.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8450 1.7950 -2.2050 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1190 1.2590 -4.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8630 0.7870 -1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7680 2.8750 -2.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7920 1.9980 -3.5160 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1640 0.9910 -2.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 4 1 0 7 6 1 0 8 6 2 0 8 1 1 0 9 1 1 0 10 9 1 0 11 8 1 0 12 11 1 0 13 12 2 0 14 12 1 0 15 13 1 0 16 14 1 0 17 14 1 0 18 15 2 0 18 17 1 0 19 16 2 0 20 19 1 0 20 17 2 0 21 19 1 0 22 21 1 6 23 22 1 0 24 22 1 0 25 23 2 0 24 26 1 6 27 24 1 0 28 27 1 0 28 25 1 0 28 29 1 1 29 26 1 0 M CHG 1 21 1 M END > (46) -10.60 $$$$ 76_1BL4_II260905080646011969609a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 5.1240 -0.4250 -6.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9480 0.8680 -7.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 1.3100 -8.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6430 2.5260 -8.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 3.2840 -8.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8050 1.6460 -7.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5860 2.8360 -7.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 1.2340 -6.1850 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 3.5630 -7.5220 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1400 0.5430 -8.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8730 1.1900 -9.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9720 -0.3340 -5.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -0.8260 -4.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0080 0.3340 -4.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 -0.6610 -2.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1310 0.9030 -4.8720 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0180 0.5020 -2.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 -0.0230 -2.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7340 1.3830 -3.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0980 1.1520 -2.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8900 2.0530 -3.7330 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8160 1.7890 -2.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9460 2.7610 -2.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2980 3.7570 -1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8670 2.6850 -3.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4980 4.3330 -2.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8040 3.6410 -3.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3640 5.3520 -1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9130 3.9000 -4.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4630 5.6400 -2.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7060 4.9280 -3.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 2 1 0 7 6 2 0 7 5 1 0 8 6 1 0 9 7 1 0 10 3 1 0 11 10 1 0 12 1 1 0 13 12 2 0 14 12 1 0 15 13 1 0 16 14 1 0 17 14 1 0 18 15 2 0 18 17 1 0 19 16 2 0 20 19 1 0 20 17 2 0 21 19 1 0 22 21 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 26 2 0 27 25 1 0 28 26 1 0 29 27 1 0 30 28 2 0 31 29 2 0 31 30 1 0 M END > (47) -10.40 $$$$ 76_1BL4_II260905080646011970670a RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 7.9040 1.5000 -3.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 1.2030 -2.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1500 0.7200 -2.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0310 0.2370 -2.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9670 -0.2400 -2.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9340 -0.2840 -4.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 0.1670 -5.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0870 0.6890 -4.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2440 1.2350 -4.8570 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2640 1.9390 -3.8080 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2500 0.9980 -3.1970 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1410 0.3490 -4.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3250 -0.2110 -5.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7600 -1.5850 -5.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9770 1.5870 -2.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8070 0.7780 -1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8480 2.9250 -1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4740 1.1990 -0.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5210 3.3920 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3260 2.4940 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4280 4.8240 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0280 0.1330 -6.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6820 1.4600 -7.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5930 2.1870 -8.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 1.9920 -7.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 3.4250 -8.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 3.2100 -7.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9110 3.9360 -8.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 1.3160 -6.3120 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 3.6890 -7.3870 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9830 1.6940 -8.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5290 2.4730 -9.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 11 12 1 6 13 12 1 0 14 13 1 0 15 11 1 0 16 15 2 0 17 15 1 0 18 16 1 0 19 17 2 0 20 19 1 0 20 18 2 0 21 19 1 0 22 7 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 25 1 0 30 27 1 0 31 24 1 0 32 31 1 0 M CHG 1 10 1 M END > (48) -12.10 $$$$ 76_1BL4_II260905080646011972011a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 7.9540 1.1730 -3.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1780 0.8320 -2.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0790 0.3870 -3.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8780 -0.1360 -2.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 -0.5270 -3.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 -0.4210 -4.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1480 0.0880 -5.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 0.4790 -4.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4050 0.9870 -4.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1720 1.6570 -3.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1560 1.7380 -4.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5110 2.0730 -3.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3010 3.0570 -4.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4890 3.1910 -3.7850 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4490 2.2630 -2.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2450 1.5400 -2.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0020 3.8970 -5.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6070 2.0350 -1.8250 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0290 2.0300 -2.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5330 3.1790 -1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 0.2110 -6.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 1.5840 -7.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0780 2.3850 -8.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 2.0920 -7.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 3.6440 -8.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 3.3350 -7.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 4.1160 -8.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 1.3760 -6.7370 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 3.7930 -7.7810 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5190 1.9560 -8.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3530 2.7510 -7.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 12 2 0 17 13 1 0 18 15 1 6 19 18 1 0 20 19 1 0 20 18 1 0 21 7 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 24 1 0 29 26 1 0 30 23 1 0 31 30 1 0 M END > (49) -10.10 $$$$ 76_1BL4_II260905080646011972355a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 7.4790 1.4680 -3.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9610 0.9840 -2.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8710 0.3840 -3.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 -0.3330 -2.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 -0.8970 -3.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -0.8040 -4.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7730 -0.1320 -5.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7860 0.4850 -4.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8400 1.2500 -5.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7790 2.0890 -3.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7030 1.4340 -2.9240 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0810 2.1340 -2.8740 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9350 1.4170 -3.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3850 0.0290 -4.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0280 -0.0130 -3.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6870 2.1990 -1.4470 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0100 2.9740 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8780 0.8480 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7360 2.9390 -0.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7900 0.0010 -6.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.4270 -7.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5740 2.0770 -8.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 2.1370 -6.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3400 3.4090 -8.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2520 3.4480 -7.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1880 4.0940 -8.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 1.5490 -6.2320 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 4.0890 -7.0280 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 1.3990 -8.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8070 1.4480 -7.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 6 12 11 1 0 12 13 1 6 14 13 1 0 15 11 1 0 15 14 1 0 16 12 1 0 16 17 1 6 18 16 1 0 19 16 1 0 20 7 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 2 0 26 25 1 0 26 24 2 0 27 23 1 0 28 25 1 0 29 22 1 0 30 29 1 0 M CHG 2 10 1 14 1 M END > (50) -11.00 $$$$ 76_1BL4_II260905080646011973441a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 7.5940 1.3160 -3.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9520 0.8520 -2.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8460 0.3430 -3.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -0.3010 -2.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 -0.7460 -3.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 -0.5820 -4.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 0.0380 -5.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8240 0.4940 -4.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9700 1.1120 -4.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7780 1.9310 -3.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9210 1.2180 -3.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9460 2.1420 -2.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1450 2.4260 -3.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8650 3.3000 -2.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1250 3.5830 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9190 2.8530 -1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6010 1.8820 -4.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 0.2640 -6.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 1.6960 -7.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5300 2.4500 -8.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 2.3020 -6.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 3.7840 -8.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 3.6140 -7.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0080 4.3610 -7.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 1.6130 -6.1870 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 4.1720 -6.9060 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8850 1.9090 -8.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8370 2.1490 -7.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 12 2 0 17 13 1 0 18 7 1 0 19 18 1 0 20 19 2 0 21 19 1 0 22 20 1 0 23 21 2 0 24 23 1 0 24 22 2 0 25 21 1 0 26 23 1 0 27 20 1 0 28 27 1 0 M END > (51) -11.30 $$$$ 76_1BL4_II260905081546953200619a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 4.6950 0.1640 -5.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 -0.3350 -4.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 -0.3190 -2.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 0.1750 -2.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8220 0.6920 -2.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9540 1.2150 -2.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6030 1.5010 -3.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9510 1.1970 -4.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7850 0.6690 -4.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 0.2180 -6.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6890 1.5770 -7.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 1.8500 -8.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 3.1470 -9.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 4.1110 -8.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1130 2.5210 -6.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 3.7550 -6.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8070 0.8330 -9.4140 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6210 1.4780 -10.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -0.0180 -9.9690 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8500 2.0270 -3.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9620 1.3580 -4.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8450 -0.0900 -4.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2010 1.9710 -3.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8130 -0.5620 -5.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3590 0.9840 -4.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3700 3.1740 -3.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2080 -0.0480 -5.1310 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9640 0.4500 -6.5610 S 0 0 1 0 0 6 0 0 0 0 0 0 11.9660 1.3350 -7.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2220 0.9630 -6.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2560 -0.9030 -7.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 1 1 0 9 8 1 0 9 5 1 0 10 1 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 11 1 0 16 15 2 0 16 14 1 0 17 12 1 0 17 18 1 6 19 17 1 0 20 7 1 0 21 20 1 0 22 21 1 0 23 21 1 0 24 22 1 0 25 23 1 0 26 23 2 0 27 24 1 0 27 25 1 0 28 27 1 0 29 28 2 0 30 28 2 0 28 31 1 6 M CHG 1 27 1 M END > (52) -10.00 $$$$ 76_1BL4_II260905081546953226112a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 5.8800 -1.0770 -6.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5590 -0.1070 -7.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8130 -0.3290 -8.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 0.7030 -9.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8600 1.8710 -9.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 1.0240 -7.0920 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6130 1.9820 -7.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -1.5650 -9.4960 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5090 -2.7720 -9.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 -1.3420 -10.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5770 -0.6340 -4.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3930 -0.8950 -4.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5300 0.1240 -4.2850 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 -0.4300 -3.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7520 0.5540 -4.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3030 0.5840 -2.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 0.2780 -2.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2020 1.1970 -3.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3450 1.2550 -2.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4070 1.7780 -3.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1260 2.0880 -4.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9280 3.3360 -4.5330 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4250 3.2540 -4.3350 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5150 3.6300 -3.1700 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3460 4.4200 -4.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9290 5.0210 -2.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9680 5.4710 -3.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4370 5.8530 -1.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5210 6.7350 -3.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9870 7.1290 -1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0220 7.5660 -2.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 2 1 0 7 6 2 0 7 5 1 0 8 3 1 0 8 9 1 6 10 8 1 0 11 1 1 0 12 11 2 0 13 11 1 0 14 12 1 0 15 13 1 0 16 13 1 0 17 14 2 0 17 16 1 0 18 15 2 0 19 18 1 0 19 16 2 0 20 18 1 0 21 20 1 0 22 21 1 1 23 22 1 0 24 23 1 0 24 22 1 0 23 25 1 6 24 26 1 6 27 26 2 0 27 25 1 0 28 26 1 0 29 27 1 0 30 28 2 0 31 30 1 0 31 29 2 0 M END > (53) -10.30 $$$$ 76_1BL4_II260905081546953228875a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 7.8810 1.5090 -3.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2480 1.1420 -2.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1430 0.6000 -2.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0190 0.0240 -2.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 -0.4630 -2.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 -0.4260 -4.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 0.0950 -5.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1430 0.6310 -4.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2740 1.2730 -4.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1800 2.1080 -3.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2790 1.1050 -3.5780 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2090 1.4330 -4.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0870 1.1030 -2.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7520 2.4500 -1.9240 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2690 3.0650 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2300 2.2450 -1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2770 2.6070 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4880 2.4560 -0.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0000 1.8390 -2.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7430 2.1290 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 0.1670 -6.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 1.4600 -7.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 1.7360 -6.8930 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4620 2.3100 -7.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 2.8600 -7.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8430 3.4730 -8.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 3.7540 -8.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9130 2.0530 -8.3360 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6650 3.3500 -8.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9740 1.2170 -9.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 11 12 1 6 13 11 1 0 14 13 1 1 15 14 1 0 16 14 1 0 17 15 1 0 18 17 1 0 18 16 1 0 19 16 2 0 20 18 1 0 21 7 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 24 1 0 28 29 1 6 30 28 1 0 M CHG 1 10 1 M END > (54) -10.80 $$$$ 76_1BL4_II260905081546953231777a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 4.8990 0.1840 -5.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7870 -0.1870 -4.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 -0.0820 -2.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7980 0.3970 -2.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9700 0.8070 -2.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1060 1.3090 -2.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8190 1.4830 -3.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1960 1.0980 -4.7800 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9890 0.6820 -4.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 0.1440 -6.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 1.4290 -7.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5710 2.2650 -7.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0560 3.4300 -8.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 3.7260 -8.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 1.7190 -7.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8740 2.8450 -7.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0610 2.0220 -8.0470 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5890 1.9000 -9.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7590 2.9820 -7.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0700 1.9490 -3.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9330 1.7600 -4.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3180 1.3050 -4.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3500 2.2730 -4.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5420 -0.0530 -3.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6380 1.9390 -3.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8830 -0.3330 -3.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9040 0.6340 -3.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5970 -0.9210 -3.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3690 -1.9320 -3.0230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 1 1 0 9 8 1 0 9 5 1 0 10 1 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 11 1 0 16 15 2 0 16 14 1 0 17 12 1 0 17 18 1 6 19 17 1 0 20 7 1 0 21 20 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 24 1 0 29 26 1 0 M CHG 1 28 -1 M END > (55) -10.20 $$$$ 76_1BL4_II260905081546953238246a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 4.9620 -0.1710 -5.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 -0.7370 -4.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -0.6460 -2.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9140 -0.0280 -2.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0020 0.5480 -2.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 1.1750 -2.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7420 1.4280 -3.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1320 1.0420 -4.7970 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9980 0.4580 -4.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -0.2590 -6.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7640 1.0110 -7.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 1.1850 -8.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6800 2.4480 -9.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1910 3.4750 -8.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 2.0290 -6.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0210 3.2190 -7.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5280 0.1490 -9.6830 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0450 0.0270 -9.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 0.3740 -11.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9280 2.0590 -3.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0110 1.5530 -2.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2250 1.2130 -3.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3600 -0.2900 -3.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6900 -0.7790 -5.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5720 -1.3230 -6.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5290 -1.7410 -5.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5820 -2.0330 -7.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6380 -2.7000 -6.2020 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0110 -4.1700 -5.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 -3.2810 -6.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0310 -4.6330 -6.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 1 1 0 9 8 1 0 9 5 1 0 10 1 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 11 1 0 16 15 2 0 16 14 1 0 17 12 1 0 17 18 1 6 19 17 1 0 20 7 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 24 1 0 27 25 1 0 28 27 1 6 28 26 1 0 29 28 1 0 30 28 1 0 31 30 1 0 31 29 1 0 M CHG 1 24 1 M END > (56) -11.10 $$$$ 76_1BL4_II260905081546953238697a RDKit 3D 27 30 0 0 0 0 0 0 0 0999 V2000 4.9400 -0.2610 -4.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8020 -0.5570 -4.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 -0.1960 -2.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 0.4510 -2.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8380 0.7950 -2.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9220 1.4210 -2.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6920 1.4360 -3.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1500 0.8800 -4.7220 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 0.4350 -4.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1360 -0.6010 -6.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9700 0.5350 -7.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1820 0.4110 -8.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0210 1.5690 -9.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 2.7720 -8.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 1.7040 -6.8490 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4170 2.7880 -7.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5690 -0.8820 -9.4690 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1870 -0.6590 -10.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4230 -1.7250 -9.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9110 1.9940 -3.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9810 1.4180 -4.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3330 1.5500 -3.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6380 2.9500 -3.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7180 4.0950 -4.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8710 3.3100 -1.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0130 5.2530 -3.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1900 4.9790 -1.7570 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 1 1 0 9 8 1 0 9 5 1 0 10 1 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 11 1 0 16 15 2 0 16 14 1 0 17 12 1 0 17 18 1 6 19 17 1 0 20 7 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 1 0 25 23 2 0 26 24 2 0 27 26 1 0 27 25 1 0 M END > (57) -10.10 $$$$ 76_1BL4_II260905081546953242803a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 7.8750 0.8590 -3.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0670 0.9700 -2.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8820 0.7290 -3.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 0.6770 -2.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 0.4000 -3.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 0.1520 -4.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8960 0.2030 -5.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9970 0.4890 -4.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3190 0.5900 -4.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2740 1.0750 -3.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8750 1.6500 -4.7540 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8400 2.7890 -4.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5500 3.4070 -2.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5990 0.5150 -5.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7550 -0.6210 -4.7190 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0320 0.6340 -6.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3990 -1.6540 -5.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6810 -0.4620 -7.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8740 -1.6190 -6.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7640 1.8130 -7.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9980 1.8660 -8.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 -0.0350 -6.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7930 1.1310 -7.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8860 0.8110 -8.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 2.4280 -7.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4820 1.7920 -8.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9070 3.4140 -8.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0360 3.0960 -8.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 2.7410 -6.6170 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8190 3.3340 -7.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 3.6510 -5.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 11 12 1 1 13 12 1 0 14 11 1 0 15 14 2 0 16 14 1 0 17 15 1 0 18 16 2 0 19 18 1 0 19 17 2 0 20 16 1 0 21 20 1 0 22 7 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 25 1 0 29 30 1 6 31 29 1 0 M CHG 1 10 1 M END > (58) -10.00 $$$$ 76_1BL4_II260905081546953243464a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 8.0160 1.4060 -3.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3240 1.0950 -2.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2180 0.5620 -3.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0770 0.0240 -2.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 -0.4670 -3.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1080 -0.4620 -4.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1820 0.0530 -5.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2390 0.5590 -4.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4060 1.1180 -4.8640 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2210 1.9710 -3.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1570 1.5660 -2.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7070 2.7230 -1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3720 4.2510 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5670 2.7350 -0.0860 S 0 0 0 0 0 0 0 0 0 0 0 0 11.6860 4.6570 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2960 3.7800 -2.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3840 5.9080 -1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6350 4.9320 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3750 5.5670 1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3080 0.0880 -6.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 1.4860 -7.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 2.2690 -6.9750 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3930 1.9510 -8.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2430 3.5310 -7.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2980 3.2710 -8.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 4.0720 -8.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5650 1.0850 -8.5410 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7620 1.9240 -8.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9640 0.2510 -7.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 14 12 1 0 14 13 1 0 15 13 2 0 16 12 2 0 16 15 1 0 17 15 1 0 18 13 1 0 19 18 1 0 20 7 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 2 0 26 24 2 0 26 25 1 0 27 23 1 0 27 28 1 1 29 27 1 0 M END > (59) -10.00 $$$$ 76_1BL4_II260905081546953245602a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 7.9840 0.9330 -3.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1440 0.8200 -2.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0350 0.3740 -3.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 0.0460 -2.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 -0.3820 -3.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9760 -0.5030 -4.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 -0.1890 -5.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2040 0.2270 -4.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4950 0.5140 -4.7620 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2520 1.4090 -3.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2580 1.9150 -4.6320 S 0 0 1 0 0 6 0 0 0 0 0 0 11.1410 0.8280 -5.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3990 2.5240 -5.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1640 3.2350 -3.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8110 4.4310 -1.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5720 5.3040 -2.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1110 3.3870 -2.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6070 5.1540 -4.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8970 4.1230 -4.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7890 4.5770 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9540 4.0300 -5.9950 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4240 -0.2690 -6.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9840 0.9830 -7.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 1.1450 -7.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8650 1.9280 -8.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 2.2660 -8.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2930 3.0870 -8.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9160 3.2620 -8.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3670 1.7710 -8.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8390 0.7980 -9.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9540 3.0480 -8.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 1 12 11 2 0 13 11 2 0 14 11 1 0 16 15 2 0 17 15 1 0 17 14 2 0 18 16 1 0 19 18 2 0 19 14 1 0 20 15 1 0 21 19 1 0 22 7 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 25 1 0 29 30 1 6 31 29 1 0 M END > (60) -11.20 $$$$ 76_1BL4_II260905081546953247969a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 7.9010 1.2770 -3.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 1.1630 -2.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 0.6030 -2.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 0.2370 -2.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.3170 -2.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 -0.5450 -4.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0240 -0.2160 -5.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0990 0.3630 -4.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3010 0.7770 -4.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1160 1.8800 -3.7560 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1510 1.4440 -4.6170 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6910 2.5000 -4.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4210 1.2320 -3.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0290 2.4610 -5.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1250 0.5370 -4.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5140 2.3420 -5.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7300 3.0320 -6.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1270 2.9050 -4.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5420 4.0410 -3.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4660 4.0720 -2.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1130 -0.3920 -6.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6640 0.8170 -7.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 1.4040 -6.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 1.3060 -8.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 2.5060 -7.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7120 2.4560 -9.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 3.0660 -8.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 0.7050 -9.1990 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7830 0.9880 -8.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5580 1.0720 -10.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 13 12 1 0 14 12 1 0 15 11 1 0 15 13 1 0 16 11 1 0 16 14 1 0 17 16 2 0 18 12 1 0 19 18 1 0 20 19 2 0 21 7 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 24 1 0 28 29 1 1 30 28 1 0 M CHG 1 12 1 M END > (61) -10.10 $$$$ 76_1BL4_II260905081546953248418a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 4.9820 0.0330 -5.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 -0.3980 -4.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 -0.2720 -2.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7670 0.2680 -2.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9400 0.7350 -2.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0420 1.2770 -2.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7680 1.4690 -3.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1830 1.1600 -4.6910 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0090 0.6180 -4.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -0.0680 -6.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8410 1.1910 -7.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 1.8200 -8.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3010 3.0090 -8.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0290 3.5150 -8.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 1.6760 -7.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 2.8140 -7.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1480 1.3680 -8.5450 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3290 1.0740 -10.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1380 2.2920 -8.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0740 2.0070 -3.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0350 1.5090 -4.5230 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7350 0.2160 -4.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4920 1.5200 -4.1010 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9480 1.9680 -2.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4720 0.9860 -1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8870 3.3360 -2.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9240 1.3160 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3660 3.6050 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8770 2.6210 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4150 4.2820 -3.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4120 0.3580 0.2240 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 1 1 0 9 8 1 0 9 5 1 0 10 1 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 11 1 0 16 15 2 0 16 14 1 0 17 12 1 0 17 18 1 6 19 17 1 0 20 7 1 0 21 20 1 1 22 21 1 0 23 22 1 0 23 21 1 0 23 24 1 1 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 28 1 0 29 27 2 0 30 26 1 0 31 27 1 0 M CHG 2 20 1 30 -1 M END > (62) -10.70 $$$$ 76_1BL4_II260905081546953249658a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 7.9940 0.9870 -3.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2590 0.8350 -2.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0550 0.6240 -3.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 0.3930 -2.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 0.2130 -3.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 0.2480 -4.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9570 0.4600 -5.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0960 0.6460 -4.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3800 0.8890 -4.7910 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4130 1.1580 -3.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8730 2.5850 -3.6510 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9790 2.7260 -4.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2700 3.1350 -2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3950 2.3560 -1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3230 1.1040 -1.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6640 2.8540 -1.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5730 0.7910 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4210 1.8640 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1300 4.1780 -1.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 0.5120 -6.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9890 1.8810 -7.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7770 2.4900 -7.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0340 2.4720 -8.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 3.7030 -7.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7960 3.7540 -8.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5610 4.3740 -8.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3710 1.7920 -8.3100 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0030 1.9490 -9.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2600 2.3190 -7.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 11 12 1 6 13 11 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 15 1 0 18 17 2 0 18 16 1 0 19 16 1 0 20 7 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 2 0 26 24 2 0 26 25 1 0 27 23 1 0 27 28 1 6 29 27 1 0 M CHG 1 10 1 M END > (63) -10.40 $$$$ 76_1BL4_II260905081546953251700a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 7.8080 1.4270 -3.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1550 1.1530 -2.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0470 0.5940 -2.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 0.0950 -2.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 -0.4190 -3.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 -0.4570 -4.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 0.0260 -5.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 0.5230 -4.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3000 0.9810 -4.8050 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0480 2.1390 -3.7290 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2710 1.2560 -3.6600 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2770 1.8540 -4.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6160 2.6800 -5.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8800 1.1980 -2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9460 2.2180 -1.9590 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5460 3.5970 -1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0590 1.6940 -0.7600 S 0 0 2 0 0 6 0 0 0 0 0 0 11.6080 3.6630 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9330 3.0400 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2710 1.7530 -1.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4690 0.4890 -0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 0.0790 -6.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6690 1.4250 -7.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 2.1990 -6.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 1.8380 -8.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 3.4030 -6.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 3.0960 -8.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.8880 -8.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7650 0.9770 -9.4990 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2480 1.3150 -9.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 1.0570 -10.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 11 12 1 6 13 12 1 0 14 11 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 16 1 0 19 18 1 0 17 19 1 1 20 17 2 0 21 17 2 0 22 7 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 25 1 0 29 30 1 6 31 29 1 0 M CHG 2 10 1 15 1 M END > (64) -10.90 $$$$ 76_1BL4_II260905081546953256691a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 7.9510 1.2920 -3.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2880 1.1520 -2.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1630 0.5860 -2.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 0.1430 -2.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9950 -0.4180 -2.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0100 -0.5750 -4.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 -0.1490 -5.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1510 0.4260 -4.3270 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3380 0.9000 -4.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2320 1.9270 -3.7290 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0580 1.5590 -4.9170 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1150 0.5910 -4.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9580 0.7260 -3.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7920 -0.3250 -3.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4110 -1.0670 -4.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3910 -0.5370 -5.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0740 1.7930 -2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3070 1.5020 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6470 2.8150 -5.5300 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1000 2.8840 -5.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0290 2.8460 -6.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1700 -0.2580 -6.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7980 1.0300 -7.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1380 1.9380 -6.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 1.2500 -8.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 3.0740 -7.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 2.4520 -9.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8910 3.3730 -8.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8140 0.2410 -9.4440 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6190 0.7750 -10.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9090 -0.7400 -9.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 1 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 12 2 0 17 13 1 0 18 17 1 0 19 11 1 0 19 20 1 1 21 19 1 0 21 20 1 0 22 7 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 25 1 0 29 30 1 6 31 29 1 0 M CHG 1 10 1 M END > (65) -10.40 $$$$ 76_1BL4_II260905081546953257646a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 7.9680 1.4230 -3.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2940 1.0950 -2.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1610 0.6150 -2.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0150 0.0990 -2.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.3350 -3.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 -0.2920 -4.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 0.1830 -5.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1540 0.6470 -4.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3260 1.1810 -4.7810 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1970 1.9520 -3.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9710 2.1870 -4.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2160 2.9810 -4.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1130 3.4400 -3.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5530 4.4170 -3.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9490 2.7210 -3.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8390 4.6700 -5.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6770 3.9580 -5.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4530 5.9870 -6.2810 Br 0 0 0 0 0 0 0 0 0 0 0 0 13.9040 3.2820 -1.9020 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0520 4.1140 -1.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 0.2660 -6.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 1.5820 -7.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 1.8000 -6.9700 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4430 2.4930 -7.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 2.9290 -7.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8130 3.6510 -8.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 3.8770 -8.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9170 2.2910 -8.1700 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1700 1.7210 -9.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6030 3.5450 -8.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 14 13 2 0 15 13 1 0 15 12 2 0 16 14 1 0 17 16 2 0 17 12 1 0 18 16 1 0 19 13 1 0 20 19 1 0 21 7 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 24 1 0 28 29 1 6 30 28 1 0 M END > (66) -10.30 $$$$ 76_1BL4_II260905081546953268259a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 7.6250 1.4880 -3.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0890 1.0350 -2.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9680 0.4840 -2.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9130 -0.1620 -2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 -0.6260 -2.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 -0.4910 -4.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7610 0.0930 -5.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8580 0.5930 -4.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9550 1.2630 -4.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8980 2.1080 -3.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9970 1.2270 -3.1930 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8480 2.0370 -2.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5990 4.1560 -1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2660 3.6280 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8810 3.3840 -2.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2060 2.2580 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4860 1.4450 -1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6320 5.6340 -1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8800 0.6340 -4.2720 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4190 -0.5130 -5.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5530 -0.7210 -4.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 0.2850 -6.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 1.7250 -7.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 2.4950 -6.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5430 2.2470 -8.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6320 3.7870 -6.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 3.6090 -8.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4120 4.3880 -7.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 1.5040 -8.7640 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2740 2.3780 -9.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6330 0.9760 -7.9140 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 6 12 11 1 0 14 13 2 0 15 12 2 0 15 13 1 0 16 14 1 0 17 12 1 0 17 16 2 0 18 13 1 0 19 11 1 0 19 20 1 6 21 20 1 0 21 19 1 0 22 7 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 25 1 0 29 30 1 6 31 29 1 0 M CHG 1 10 1 M END > (67) -11.60 $$$$ 76_1BL4_II260905081546953269854a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 4.9180 0.1990 -5.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8600 -0.3250 -4.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 -0.3730 -3.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 0.0920 -2.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0320 0.6310 -2.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1640 1.1330 -2.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 1.4880 -3.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2120 1.1350 -4.8180 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0120 0.6610 -4.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 0.3210 -6.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 1.7010 -7.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4150 2.5400 -7.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9010 3.7950 -8.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 4.1680 -7.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 2.0600 -6.7950 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 3.2730 -7.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8380 2.1780 -8.2450 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7350 3.4120 -8.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 1.5510 -9.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0250 2.0390 -3.6090 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0590 1.3440 -2.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2000 0.9140 -3.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9030 -0.3420 -4.6050 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1760 -1.1500 -4.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2110 -0.0490 -5.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2210 -1.4970 -6.4360 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0810 0.7020 -6.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7090 -1.3270 -6.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2900 -0.1770 -7.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9200 -2.2240 -6.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 1 1 0 9 8 1 0 9 5 1 0 10 1 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 11 1 0 16 15 2 0 16 14 1 0 17 12 1 0 17 18 1 6 19 17 1 0 20 7 1 0 21 20 1 0 22 21 1 0 23 22 1 6 24 23 1 0 25 23 1 0 26 24 1 1 27 25 1 0 28 25 1 0 29 27 1 0 29 26 1 0 30 28 1 0 30 26 1 0 M CHG 1 25 1 M END > (68) -10.60 $$$$ 76_1BL4_II260905081546953270218a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 4.8490 -0.0230 -5.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 -0.4860 -4.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 -0.3850 -2.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 0.1730 -2.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8600 0.6780 -2.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9570 1.2560 -2.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6510 1.4990 -3.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0480 1.1130 -4.8120 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 0.5700 -4.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 -0.0870 -6.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 1.2040 -7.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 1.8760 -8.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 3.0580 -8.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 3.5290 -8.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 1.6550 -6.9720 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 2.7970 -7.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7670 1.3850 -8.6270 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2860 2.1360 -9.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6890 1.5820 -7.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8550 2.1020 -3.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6940 1.9020 -2.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9400 2.5090 -2.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4200 2.9450 -3.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6150 2.5930 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8790 1.3720 -0.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9300 3.7930 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4710 1.3890 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5360 3.6680 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8170 2.4870 1.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6580 5.3670 -1.2300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 1 1 0 9 8 1 0 9 5 1 0 10 1 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 11 1 0 16 15 2 0 16 14 1 0 17 12 1 0 17 18 1 6 19 17 1 0 20 7 1 0 21 20 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 28 1 0 29 27 2 0 30 26 1 0 M END > (69) -10.90 $$$$ 76_1BL4_II260905082741174601181a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 7.3470 0.7450 -4.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7560 1.1910 -3.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8440 1.0070 -2.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7950 0.4400 -3.1300 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5830 0.0890 -2.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -0.4670 -3.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8670 -0.6990 -4.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 -0.3900 -5.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 0.2380 -4.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1040 0.8010 -6.0140 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5590 0.4740 -5.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6520 -2.0490 -5.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6950 -2.9170 -5.7030 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1940 -0.7930 -5.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8660 -2.3380 -5.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6080 -1.0240 -5.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5320 1.5120 -5.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5070 0.0300 -5.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9220 1.3020 -5.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3190 -2.5940 -6.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0690 3.1900 -5.6850 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9410 2.0490 -6.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 -0.7070 -6.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8800 0.4510 -7.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1800 1.5960 -7.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3650 0.4910 -9.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 2.6420 -8.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2930 -0.6880 -9.9220 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1090 1.5940 -9.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4100 2.6830 -9.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3300 0.2540 -11.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6640 1.4450 -11.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 9 1 2 0 10 1 1 0 11 10 1 0 13 12 1 0 14 12 2 0 14 11 1 0 15 13 1 0 16 14 1 0 16 15 2 0 17 11 2 0 18 16 1 0 19 17 1 0 19 18 2 0 20 12 1 0 21 17 1 0 10 22 1 1 23 8 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M END > (70) -10.20 $$$$ 76_1BL4_II260905082741174601946a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 7.9420 0.6080 -6.2280 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2070 -0.8640 -6.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0340 -2.8050 -7.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 -1.4460 -7.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6600 -3.6230 -7.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0670 -3.0490 -5.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8500 -1.6800 -5.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5760 -3.3710 -9.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7580 -3.8750 -4.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8950 -5.0960 -7.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9780 -5.4030 -7.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9930 -5.9050 -6.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1080 1.4130 -6.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3640 0.7810 -4.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0490 1.1500 -3.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0360 0.6740 -4.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2520 1.2740 -2.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.3570 -5.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0160 0.9840 -3.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 0.4040 -4.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8460 0.9990 -2.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 0.7200 -2.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 0.0020 -6.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 1.2140 -7.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.3980 -6.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 1.2570 -8.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 3.5030 -7.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6510 0.0250 -9.7390 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7370 2.4210 -9.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 3.5590 -9.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7630 1.0270 -11.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 2.2770 -10.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 4 2 1 0 5 3 1 0 6 5 2 0 7 6 1 0 7 2 2 0 8 3 1 0 9 6 1 0 10 5 1 0 11 10 2 0 12 10 1 0 1 13 1 1 14 1 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M CHG 1 12 -1 M END > (71) -10.40 $$$$ 76_1BL4_II260905082741174602145a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 7.3020 0.7090 -4.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6910 1.2190 -3.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 1.0620 -2.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7480 0.4240 -3.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5630 0.0180 -2.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 -0.5910 -3.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 -0.8040 -4.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 -0.4270 -5.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0190 0.2150 -4.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1300 0.7620 -5.9590 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0540 2.0450 -6.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5340 0.2980 -5.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4440 1.3190 -5.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9790 -1.0550 -5.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7660 1.0360 -4.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3350 -1.2960 -5.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2030 -0.2720 -4.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4770 -0.5590 -4.6070 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0890 -2.2310 -5.9510 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5490 -3.1200 -4.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5560 -3.6660 -5.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1620 -0.6700 -6.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9860 0.5060 -7.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 1.6540 -7.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4550 0.5340 -9.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1390 2.7210 -8.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3090 -0.6800 -9.9550 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2380 1.6580 -9.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 2.7660 -9.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3880 0.2830 -11.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 1.5040 -11.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 9 1 2 0 10 1 1 0 10 11 1 1 12 10 1 0 13 12 2 0 14 12 1 0 15 13 1 0 16 14 2 0 17 16 1 0 17 15 2 0 18 17 1 0 19 14 1 1 20 19 1 0 21 19 1 0 21 20 1 0 22 8 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M END > (72) -10.30 $$$$ 76_1BL4_II260905082741174602796a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 10.1750 -0.4000 -8.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9520 -1.0520 -7.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7710 -2.5050 -6.8350 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9580 -2.5530 -5.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1510 -1.5410 -5.0920 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1240 -0.6730 -6.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2090 0.5330 -6.0990 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8710 1.7410 -6.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 0.6900 -4.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2510 1.1630 -3.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 0.4430 -4.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4820 1.1910 -2.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0470 -0.0160 -4.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2870 0.7100 -2.9290 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 -0.2440 -4.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1780 0.4860 -2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 0.0030 -2.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 -0.2800 -6.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 0.9440 -7.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 2.1020 -6.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9860 1.0780 -8.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 3.2380 -7.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 -0.0490 -9.6660 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7450 2.2720 -9.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 3.3570 -8.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7560 1.0190 -10.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1800 2.2240 -10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2320 -3.6490 -4.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2280 -4.7660 -4.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4970 -4.7150 -5.6970 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0570 -5.6840 -3.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 2 2 0 6 5 1 0 7 6 1 0 7 8 1 1 9 7 1 0 10 9 1 0 11 9 2 0 12 10 2 0 13 11 1 0 14 12 1 0 14 11 1 0 15 13 2 0 16 14 1 0 17 16 2 0 17 15 1 0 18 13 1 0 19 18 1 0 20 19 2 0 21 19 1 0 22 20 1 0 23 21 1 0 24 21 2 0 25 24 1 0 25 22 2 0 26 23 1 0 27 24 1 0 27 26 2 0 28 4 1 0 29 28 1 0 30 29 1 0 31 29 2 0 M END > (73) -10.00 $$$$ 76_1BL4_II260905082741174603659a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 9.7840 -1.3770 -5.8850 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1590 -1.4090 -5.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6160 -0.1800 -5.9580 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5480 0.6670 -6.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4420 -0.0520 -6.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8920 -2.5160 -5.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6470 -2.9410 -4.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1520 -4.3500 -4.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9960 -2.6310 -5.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3110 -2.5020 -6.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0510 0.4990 -6.0930 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1300 1.7430 -6.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.6900 -4.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0480 1.0400 -3.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0620 0.6040 -4.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2190 1.1310 -2.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8200 0.3190 -5.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9900 0.9120 -3.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6700 0.4150 -4.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7850 0.9740 -2.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 0.7410 -2.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -0.0430 -6.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5230 1.1360 -7.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 2.2780 -7.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1240 1.2070 -8.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 3.3420 -8.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1370 0.0560 -9.6010 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 2.3250 -9.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1840 3.3980 -9.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2790 1.0210 -10.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5900 2.2030 -10.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 1 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 2 1 0 10 9 1 0 11 5 1 0 11 12 1 1 13 11 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 15 1 0 18 16 1 0 18 15 1 0 19 17 2 0 20 18 1 0 21 20 2 0 21 19 1 0 22 17 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M END > (74) -10.40 $$$$ 76_1BL4_II260905082741174604289a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 8.9130 -3.9020 -6.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7140 -2.6620 -6.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5240 -1.7860 -5.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 -2.6190 -4.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8620 -3.8960 -5.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1270 -5.1610 -7.0890 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7960 -6.3760 -6.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8950 -7.2490 -5.9760 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4910 -5.1670 -8.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9180 -6.4100 -8.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2310 -0.3160 -5.9060 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3990 0.4780 -6.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4810 0.1770 -4.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1070 0.7770 -3.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 0.1670 -4.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2600 1.1210 -2.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 -0.2650 -4.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0490 0.7060 -3.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 -0.1870 -4.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 0.7850 -2.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 0.3420 -2.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7420 -0.8000 -6.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7760 0.2630 -7.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5320 1.6130 -7.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 -0.0020 -8.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5870 2.5710 -8.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5110 -1.5040 -9.5950 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 1.0320 -9.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8820 2.3310 -9.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7100 -0.7830 -11.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4830 0.5710 -11.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 1 1 0 5 4 2 0 6 1 1 0 6 7 1 1 8 7 1 0 9 6 1 0 10 9 1 0 11 3 1 0 11 12 1 1 13 11 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 15 1 0 18 16 1 0 18 15 1 0 19 17 2 0 20 18 1 0 21 20 2 0 21 19 1 0 22 17 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M END > (75) -10.10 $$$$ 76_1BL4_II260905082741174605170a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 12.0010 1.5040 -5.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4360 1.2450 -6.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4130 0.5960 -7.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4300 0.4890 -6.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7300 1.0320 -5.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9000 2.3810 -4.1480 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8160 3.8290 -3.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 3.8020 -2.6210 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6530 4.7380 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8610 2.4050 -2.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0650 -0.0620 -6.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9690 0.9640 -6.2000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4660 2.2770 -6.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3760 0.8710 -4.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0760 0.9350 -3.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0590 0.6510 -4.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2900 0.8950 -2.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 0.3600 -5.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0390 0.7700 -3.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 0.3650 -4.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8620 0.7560 -2.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 0.5890 -2.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.0040 -6.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 1.1730 -7.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 2.4460 -7.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8980 1.0960 -8.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 3.5030 -7.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4980 -0.2540 -9.7830 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8020 2.2190 -9.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 3.4340 -9.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5950 0.6430 -11.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 1.9460 -11.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 1 1 0 6 1 1 0 7 6 1 0 8 7 1 0 8 9 1 1 10 8 1 0 11 4 1 0 12 11 1 0 12 13 1 1 14 12 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M END > (76) -10.50 $$$$ 76_1BL4_II260905082741174606084a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 7.5890 0.6540 -4.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9550 1.2300 -3.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9870 1.1860 -2.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9580 0.5670 -3.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 0.2160 -2.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8050 -0.4030 -3.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 -0.6520 -4.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 -0.3070 -5.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2600 0.2840 -4.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4890 0.5200 -5.8480 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7040 -0.3020 -5.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0180 0.1200 -5.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8390 -0.9230 -5.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0760 -2.0480 -5.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8110 -1.6800 -5.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5360 1.4960 -5.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6710 -2.6890 -5.8790 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9060 -3.7840 -6.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8290 -4.1160 -5.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8320 1.8070 -6.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2740 -0.5660 -6.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7230 0.6020 -7.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6260 0.3580 -8.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2540 1.9350 -7.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0570 1.3960 -9.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 2.6240 -6.5020 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 2.9190 -8.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6610 2.6700 -9.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 4.1850 -7.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 4.2040 -8.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 11 2 0 15 14 1 0 16 12 1 0 17 15 1 1 18 17 1 0 19 18 1 0 19 17 1 0 10 20 1 1 21 8 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 1 0 27 24 2 0 28 27 1 0 28 25 2 0 29 26 1 0 30 29 2 0 30 27 1 0 M END > (77) -10.40 $$$$ 76_1BL4_II260905082741174606392a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 11.2660 -0.8530 -7.2690 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5820 -0.4400 -6.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3800 -0.6260 -5.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0130 -1.2740 -4.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2060 -0.7590 -6.1690 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9960 -0.2230 -8.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2820 0.0370 -9.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1110 0.5760 -10.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8350 1.3790 -11.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6800 0.6740 -5.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1520 0.7710 -6.1500 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8240 1.9120 -6.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4450 0.7640 -4.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0220 1.2440 -3.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1790 0.3310 -4.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2250 1.1300 -2.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0180 -0.2570 -5.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1040 0.5350 -3.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 -0.6310 -4.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 0.1500 -2.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 -0.4370 -2.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -0.4660 -6.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 0.7650 -7.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7170 1.7540 -6.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 0.9930 -8.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 2.8620 -7.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1130 0.0210 -9.7100 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6890 2.1450 -9.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8530 3.0870 -8.9380 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0850 1.1280 -11.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 2.2100 -10.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 1 1 0 5 4 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 5 10 1 1 11 10 1 0 11 12 1 1 13 11 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 15 1 0 18 16 1 0 18 15 1 0 19 17 2 0 20 18 1 0 21 20 2 0 21 19 1 0 22 17 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M CHG 1 1 1 M END > (78) -10.20 $$$$ 76_1BL4_II260905082741174607440a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 6.8450 -1.7890 -9.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9420 -3.3130 -9.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0930 -3.7710 -8.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8100 -5.8310 -6.9870 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9930 -4.5470 -6.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 -5.4120 -8.5220 S 0 0 1 0 0 6 0 0 0 0 0 0 8.0460 -3.5230 -6.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0520 -6.0300 -8.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4600 -5.5190 -9.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8470 -6.8990 -6.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0110 -6.6110 -6.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5530 -1.3310 -8.4800 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5300 -2.2350 -8.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 0.0740 -8.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 0.6550 -10.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 1.0950 -8.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 1.9300 -10.1710 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 1.2630 -6.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 2.2130 -8.9830 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 2.4860 -6.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 3.4380 -8.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 3.6050 -7.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 0.2130 -5.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7920 0.5040 -4.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 0.8680 -3.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2050 0.4460 -4.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 1.1470 -2.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3300 0.0430 -5.6740 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8880 0.7440 -3.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2620 1.1060 -2.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6760 0.2440 -4.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3010 0.6250 -3.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 4 1 0 6 4 1 1 6 3 1 0 7 5 1 0 7 3 1 0 8 6 2 0 9 6 2 0 10 4 1 0 11 10 1 0 12 1 1 0 12 13 1 6 14 12 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 27 2 0 30 29 1 0 31 28 1 0 32 31 2 0 32 29 1 0 M CHG 2 3 1 4 1 M END > (79) -10.10 $$$$ 76_1BL4_II260905082741174608670a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 8.0390 0.7270 -6.0740 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1970 -0.2700 -6.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0200 -1.4750 -6.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6340 0.2520 -6.2320 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8450 0.1720 -5.1050 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4810 -0.3460 -5.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5390 0.3980 -6.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7040 0.7340 -7.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7680 0.4330 -6.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3520 0.0430 -7.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6340 -0.1250 -3.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5030 2.0600 -6.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3080 0.6260 -4.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7630 1.0150 -3.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0090 0.1800 -4.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 0.8220 -2.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 -0.3300 -5.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7940 0.2820 -3.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 -0.7150 -4.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 -0.1240 -2.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -0.6270 -3.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0240 -0.4210 -6.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 0.8440 -7.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 1.9910 -7.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0560 0.9630 -9.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0850 3.1420 -7.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6570 -0.2200 -10.1780 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 2.1690 -9.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3240 3.2740 -9.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5920 0.8620 -11.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1240 2.1000 -11.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 6 6 4 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 7 2 0 10 4 1 0 10 8 1 0 11 5 1 0 1 12 1 1 13 1 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 15 1 0 18 16 1 0 18 15 1 0 19 17 2 0 20 18 1 0 21 20 2 0 21 19 1 0 22 17 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M END > (80) -10.00 $$$$ 76_1BL4_II260905082741174609245a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 7.2820 0.6880 -4.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6490 1.1830 -3.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 1.0220 -2.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6930 0.4100 -3.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 -0.0150 -2.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 -0.6060 -3.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 -0.7550 -4.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9330 -0.3400 -5.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9770 0.2390 -4.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1710 0.7280 -5.8870 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4680 -0.0640 -5.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5590 -1.3980 -5.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9960 -1.7380 -5.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7420 0.5040 -5.5980 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6680 -0.5680 -5.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4640 -2.8440 -6.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5800 -2.4510 -6.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0120 1.6700 -4.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0170 -0.3750 -5.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5240 2.0770 -6.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9880 -0.5260 -6.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 0.7370 -7.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 1.7510 -7.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1840 0.9960 -8.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 2.9050 -7.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1790 0.0090 -9.9170 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 2.1940 -9.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 3.1650 -8.9940 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 1.1610 -11.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4530 2.2780 -10.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 11 1 0 15 14 1 0 15 13 1 0 16 13 2 0 17 12 1 0 18 14 1 0 19 15 1 0 10 20 1 1 21 8 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 1 0 27 24 2 0 28 27 1 0 28 25 2 0 29 26 1 0 30 27 1 0 30 29 2 0 M END > (81) -10.10 $$$$ 76_1BL4_II260905082741174609831a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 9.3230 -0.2220 -6.2000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1820 0.2830 -7.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6590 0.4040 -7.1600 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9830 0.4030 -5.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1050 1.7060 -7.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9740 -1.6920 -6.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6620 -2.6610 -5.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9880 -2.1190 -7.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3710 -4.0170 -5.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7020 -3.4770 -7.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3930 -4.4240 -6.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0350 0.6840 -6.1400 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4680 2.0380 -6.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2840 0.6300 -4.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7630 1.0020 -3.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9720 0.2240 -4.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8780 0.8310 -2.5980 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8530 -0.2630 -5.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 0.3350 -3.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 -0.6300 -4.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 -0.0370 -2.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 -0.5240 -3.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 -0.3970 -6.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 0.8990 -7.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0400 2.0020 -7.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 1.0930 -9.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 3.1830 -7.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6680 -0.0150 -10.1500 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 2.3250 -9.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 3.3830 -9.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 1.1330 -11.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1380 2.3350 -11.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 3 2 1 0 3 4 1 1 5 3 1 0 6 1 1 0 7 6 2 0 8 6 1 0 9 7 1 0 10 8 2 0 11 10 1 0 11 9 2 0 12 1 1 0 12 13 1 1 14 12 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M CHG 1 2 1 M END > (82) -11.40 $$$$ 76_1BL4_II260905082741174610411a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 7.8550 0.9040 -6.4940 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9450 2.2790 -6.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2560 0.7940 -5.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8220 1.2160 -3.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0310 0.2460 -4.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0730 0.9360 -2.8310 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9040 -0.3610 -5.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 0.3450 -3.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 -0.8130 -4.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -0.1320 -2.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 -0.7100 -3.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -0.4760 -6.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 0.7990 -7.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 1.9090 -7.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1140 0.9620 -9.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 3.0680 -7.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9080 -0.1690 -10.1310 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9070 2.1720 -9.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 3.2420 -9.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9740 0.9400 -11.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 2.1480 -11.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2060 0.1380 -6.7290 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2040 -1.3290 -6.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1880 -2.2140 -6.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3890 -2.0290 -6.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7760 -3.4680 -5.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1360 -3.3240 -5.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3470 0.8650 -6.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8400 0.7250 -4.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1040 1.8340 -6.6580 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9270 1.6180 -4.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0680 2.2880 -5.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 3 1 1 0 4 3 1 0 5 3 2 0 6 4 2 0 7 5 1 0 8 6 1 0 8 5 1 0 9 7 2 0 10 8 1 0 11 10 2 0 11 9 1 0 12 7 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 14 1 0 17 15 1 0 18 15 2 0 19 18 1 0 19 16 2 0 20 17 1 0 21 18 1 0 21 20 2 0 22 1 1 0 22 23 1 1 24 23 2 0 25 23 1 0 26 24 1 0 27 26 2 0 27 25 1 0 28 22 1 0 29 28 2 0 30 28 1 0 31 29 1 0 32 30 1 0 32 31 2 0 M END > (83) -10.20 $$$$ 76_1BL4_II260905082741174611038a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 8.3440 0.5230 -5.9590 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7860 0.0850 -5.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1160 0.7050 -5.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3800 -0.6530 -4.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8010 1.1410 -5.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3770 -1.6190 -4.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0500 -1.3230 -5.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5430 2.3860 -5.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1740 -2.2600 -5.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2300 1.7420 -5.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0080 2.0830 -6.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2680 1.7660 -6.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4900 0.6160 -4.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8840 1.1210 -3.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1480 0.2930 -4.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9060 1.1270 -2.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0820 -0.2490 -5.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8440 0.6200 -3.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8540 -0.3720 -4.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 0.4540 -2.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 -0.0270 -3.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2210 -0.6710 -6.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0530 0.4780 -7.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 1.7130 -7.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3440 0.4230 -9.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 2.7730 -8.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9440 -0.8950 -10.1130 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1540 1.5490 -9.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6910 2.7420 -9.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9420 0.0200 -11.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 1.3040 -11.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 2 2 0 5 3 1 0 6 4 1 0 7 2 1 0 7 6 2 0 8 5 1 0 9 7 1 0 10 3 1 0 11 10 1 0 1 12 1 1 13 1 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 15 1 0 18 16 1 0 18 15 1 0 19 17 2 0 20 18 1 0 21 20 2 0 21 19 1 0 22 17 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M CHG 2 8 -1 9 -1 M END > (84) -10.20 $$$$ 76_1BL4_II260905082741174611074a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 8.2800 0.5100 -5.9090 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6610 1.8340 -6.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6170 -0.2270 -5.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5780 -1.6150 -6.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6800 -2.6020 -5.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9540 -2.1810 -6.6700 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7630 -4.0270 -6.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7630 -3.4220 -7.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3700 -4.0170 -7.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8030 -2.5760 -5.4590 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2230 -4.0760 -5.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3280 -2.2670 -5.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5410 -3.6010 -4.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4110 0.5730 -4.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8080 1.0800 -3.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0980 0.1590 -4.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8760 0.9600 -2.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 -0.4270 -5.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8110 0.4060 -3.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8700 -0.7170 -4.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 0.0850 -2.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -0.4750 -3.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 -0.6920 -6.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9410 0.5230 -7.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 1.7650 -7.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 0.5240 -9.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3820 2.8490 -8.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9590 -0.7570 -10.0330 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 1.6760 -9.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 2.8210 -9.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1030 0.2340 -11.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 1.5000 -11.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 3 1 1 0 4 3 1 0 5 4 1 0 6 4 1 0 7 5 1 0 6 8 1 6 9 8 1 0 9 7 1 0 10 6 1 0 10 11 1 6 12 10 1 0 13 12 1 0 13 11 1 0 14 1 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M CHG 2 4 1 9 1 M END > (85) -10.00 $$$$ 76_1BL4_II260905082741174611388a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 7.9370 0.9220 -6.2320 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8310 -0.2310 -6.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6110 -1.2120 -7.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0860 -0.0170 -7.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7340 -2.1860 -6.9620 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6020 -1.5870 -6.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9640 -1.4030 -8.0100 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8740 -0.1830 -7.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8660 -1.9240 -9.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8870 -3.6530 -7.0650 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1310 -4.4850 -8.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8110 -4.6140 -6.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6850 2.1430 -6.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2470 0.7470 -4.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7740 1.0610 -3.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 0.2230 -4.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9390 0.8120 -2.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -0.3390 -5.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8290 0.3180 -3.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7720 -0.6880 -4.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6610 -0.0650 -2.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6320 -0.5540 -3.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 -0.5450 -6.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7280 0.6740 -7.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 1.7410 -7.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2440 0.8390 -9.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 2.8590 -8.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2300 -0.2290 -10.0160 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9770 2.0070 -9.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 3.0320 -9.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2860 0.8430 -11.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5780 1.9960 -11.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 4 2 1 0 5 3 1 0 6 5 1 0 6 2 2 0 7 3 1 0 7 8 1 6 9 7 1 0 10 5 1 6 11 10 1 0 12 11 1 0 12 10 1 0 1 13 1 1 14 1 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M END > (86) -10.20 $$$$ 76_1BL4_II260905082741174612928a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 9.5460 0.1250 -6.6190 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1520 0.2050 -8.0780 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4400 1.0660 -8.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3080 1.0590 -6.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4320 -1.2030 -8.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7630 -1.3810 -9.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5640 -1.2980 -6.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2340 -1.7390 -5.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1370 -0.9260 -4.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1630 -3.2210 -4.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0730 0.6800 -6.5120 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0190 2.0270 -7.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4750 0.6420 -5.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1120 1.0740 -3.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2230 0.2140 -4.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3890 0.8810 -2.8460 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 -0.3260 -5.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2260 0.3470 -3.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 -0.7170 -4.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1580 -0.0510 -2.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0650 -0.5850 -3.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 -0.5110 -6.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 0.7960 -7.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 1.8990 -6.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0630 1.0090 -8.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8910 3.0910 -7.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8330 -0.0860 -9.9830 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8770 2.2510 -9.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 3.3100 -8.8830 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9100 1.0760 -11.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.2780 -10.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 1 4 3 1 0 5 2 1 0 6 5 1 0 1 7 1 6 8 7 2 3 9 8 1 0 10 8 1 0 11 1 1 0 11 12 1 1 13 11 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 15 1 0 18 16 1 0 18 15 1 0 19 17 2 0 20 18 1 0 21 20 2 0 21 19 1 0 22 17 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M END > (87) -10.40 $$$$ 76_1BL4_II260905082741174614199b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 8.9390 -1.4390 -5.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2090 -0.2310 -6.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6490 0.2280 -6.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3150 0.3690 -4.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9870 -0.7060 -4.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2490 1.5690 -4.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5290 -0.5860 -2.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7990 1.6610 -2.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4470 0.5910 -2.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9250 0.6820 -0.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1010 0.8530 -6.0160 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4920 2.1870 -6.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2760 0.7880 -4.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6650 1.2960 -3.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0120 0.2550 -4.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7650 1.0790 -2.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -0.4060 -5.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 0.4320 -3.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 -0.8300 -4.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 -0.0260 -2.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -0.6560 -3.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0470 -0.6100 -6.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0160 0.6400 -7.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7670 1.9180 -7.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 0.5980 -9.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7100 3.0200 -8.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4640 -0.7710 -10.1280 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1130 1.7640 -9.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8860 2.9940 -9.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5060 0.1850 -11.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3060 1.5160 -11.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 5 1 0 8 6 2 0 9 8 1 0 9 7 2 0 10 9 1 0 11 2 1 0 11 12 1 1 13 11 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 15 1 0 18 16 1 0 18 15 1 0 19 17 2 0 20 18 1 0 21 20 2 0 21 19 1 0 22 17 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M CHG 1 10 -1 M END > (88) -10.50 $$$$ 76_1BL4_II260905082741174615012a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 10.4480 0.1920 -7.4020 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8250 -1.0950 -8.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3240 -2.3800 -7.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8230 -2.4000 -7.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6050 -2.8560 -6.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0900 -2.7160 -6.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0200 -4.2830 -5.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2080 1.2270 -8.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8210 0.6250 -6.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2970 0.8180 -6.1430 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0200 2.0630 -6.7970 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6240 0.7780 -4.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1530 1.2910 -3.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3710 0.2950 -4.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3480 1.1320 -2.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 -0.3250 -5.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2610 0.4940 -3.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1960 -0.7180 -4.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 0.0800 -2.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1330 -0.5270 -2.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1330 -0.5770 -6.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7640 0.6350 -7.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 1.6140 -6.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 0.8210 -8.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5670 2.7110 -7.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2280 -0.1900 -9.7540 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 1.9520 -9.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 2.9360 -8.9990 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1130 0.8400 -11.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 1.9500 -10.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 1 0 5 6 1 6 7 5 1 0 1 8 1 6 9 1 1 0 10 9 1 0 10 11 1 1 12 10 1 0 13 12 1 0 14 12 2 0 15 13 2 0 16 14 1 0 17 15 1 0 17 14 1 0 18 16 2 0 19 17 1 0 20 19 2 0 20 18 1 0 21 16 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 1 0 27 24 2 0 28 27 1 0 28 25 2 0 29 26 1 0 30 27 1 0 30 29 2 0 M CHG 1 3 1 M END > (89) -10.40 $$$$ 76_1BL4_II260905082741174617470a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 7.5050 0.7510 -4.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1410 1.1570 -3.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3340 1.1690 -2.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1390 0.7550 -2.9880 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9810 0.6030 -2.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 0.2230 -2.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 -0.0160 -4.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 0.1010 -5.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 0.5130 -4.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1310 0.6670 -6.1250 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3750 1.3700 -6.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2930 -0.7970 -6.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2070 -1.2360 -7.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5230 -1.6840 -5.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3600 -2.5340 -8.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6750 -2.9910 -5.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5940 -3.4100 -7.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9160 -3.9650 -4.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7580 -4.7560 -7.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0780 -5.3120 -5.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9990 -5.7120 -6.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9960 -3.6140 -3.5490 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 -0.1830 -6.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 1.0450 -7.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 2.1920 -6.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9090 1.1490 -8.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 3.3200 -7.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -0.0220 -9.7650 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 2.3310 -9.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 3.4320 -8.8870 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6550 1.0290 -11.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 2.2510 -10.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 9 1 2 0 10 1 1 0 10 11 1 1 12 10 1 0 13 12 2 0 14 12 1 0 15 13 1 0 16 14 2 0 17 16 1 0 17 15 2 0 18 16 1 0 19 17 1 0 20 18 2 0 21 19 2 0 21 20 1 0 22 18 1 0 23 8 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M END > (90) -10.20 $$$$ 76_1BL4_II260905082741174617761a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 9.7440 -2.7700 -6.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5080 -2.5840 -7.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8410 -1.3620 -7.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3880 -0.2950 -6.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6510 -0.4720 -5.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3240 -1.6920 -5.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4070 -4.1270 -6.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9620 -5.0720 -5.3390 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7860 -4.4490 -4.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5740 -6.4710 -5.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0830 -5.2500 -4.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6100 1.0080 -6.1440 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4520 2.1390 -6.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0180 0.9600 -4.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6170 1.4820 -3.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8040 0.4510 -4.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 1.2190 -2.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6320 -0.1500 -4.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8070 0.6000 -2.9240 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6560 -0.5960 -4.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7740 0.1360 -2.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 -0.4700 -2.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.2920 -6.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2400 1.0160 -7.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5030 2.0890 -6.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7670 1.2290 -8.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 3.2740 -7.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6510 0.1400 -9.4990 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 2.4610 -9.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 3.5050 -8.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8220 1.2990 -10.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2230 2.4920 -10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 7 1 0 8 9 1 1 10 8 1 0 11 8 1 0 12 4 1 0 12 13 1 1 14 12 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M CHG 1 11 1 M END > (91) -10.00 $$$$ 76_1BL4_II260905082741174617794a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 8.0850 -0.4460 -6.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9670 -1.5860 -6.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6340 -3.6050 -5.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0410 -2.8900 -4.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4640 -3.3880 -7.0580 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2270 -1.8910 -5.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6370 -2.3780 -7.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5390 -4.7320 -5.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7730 -5.9510 -4.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2130 -6.3870 -3.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1820 0.8170 -6.0300 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6970 1.9460 -6.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3800 0.6770 -4.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8610 0.9870 -3.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 0.2240 -4.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9740 0.7620 -2.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9890 -0.2590 -5.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 0.2690 -3.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 -0.6780 -4.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7110 -0.1560 -2.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 -0.6330 -3.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9880 -0.3440 -6.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 0.9510 -7.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 1.9930 -7.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 1.1660 -8.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 3.1470 -7.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 0.1150 -10.0700 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 2.3610 -9.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0240 3.3740 -8.9930 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 1.2380 -11.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1150 2.3930 -10.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 3 1 0 6 2 2 0 6 4 1 0 7 5 2 0 7 2 1 0 8 3 1 0 9 8 1 0 10 9 1 0 11 1 1 0 11 12 1 6 13 11 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 15 1 0 18 16 1 0 18 15 1 0 19 17 2 0 20 18 1 0 21 20 2 0 21 19 1 0 22 17 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M END > (92) -10.10 $$$$ 76_1BL4_II260905082741174618126a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 8.1680 0.8860 -6.0720 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2490 -0.1620 -6.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1590 -1.4220 -6.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2930 -2.1950 -6.7900 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5330 -1.8130 -6.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6340 0.2250 -5.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4690 -2.6010 -6.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6700 -0.5580 -5.8510 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9110 1.4610 -5.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9070 -2.1320 -7.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1380 -3.6080 -7.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6760 2.2150 -6.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4150 0.7330 -4.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9140 1.0310 -3.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1090 0.3090 -4.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0360 0.8040 -2.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9970 -0.1470 -5.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9220 0.3690 -3.1520 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 -0.4840 -4.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7270 0.0120 -2.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 -0.4090 -3.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0900 -0.2540 -6.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8050 0.9880 -7.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 2.0920 -7.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1110 1.1200 -9.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9120 3.2200 -7.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8510 -0.0170 -10.1510 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 2.2990 -9.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1980 3.3640 -9.1720 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7640 1.0510 -11.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 2.2490 -11.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 2 1 0 7 5 2 0 8 6 2 0 8 5 1 0 9 6 1 0 10 3 1 0 11 10 1 0 1 12 1 1 13 1 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 15 1 0 18 16 1 0 18 15 1 0 19 17 2 0 20 18 1 0 21 20 2 0 21 19 1 0 22 17 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M END > (93) -10.10 $$$$ 76_1BL4_II260905082741174619821a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 7.3480 0.7270 -4.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7920 1.2070 -3.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8880 1.0850 -2.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8110 0.5340 -3.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 0.1900 -2.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -0.3440 -3.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5270 -4.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9410 -0.2050 -5.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0340 0.3330 -4.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1570 0.7090 -6.0260 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2610 -0.3090 -5.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7570 -4.0220 -5.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0370 -2.6180 -5.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3450 -2.1700 -5.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0120 -1.6880 -5.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6200 -0.8020 -5.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5880 0.1200 -5.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5250 -5.2000 -5.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7530 -2.1210 -5.9720 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6190 2.0110 -6.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0410 -0.3820 -6.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7740 0.8230 -7.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 1.8170 -7.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 1.0240 -8.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 2.9100 -8.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4760 0.0250 -9.8460 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0460 2.1610 -9.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 3.1200 -9.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5370 1.0950 -11.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7290 2.1910 -10.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 9 1 2 0 10 1 1 0 11 10 1 0 13 12 1 0 14 13 2 0 15 13 1 0 15 11 2 0 16 14 1 0 17 11 1 0 17 16 2 0 18 12 3 0 19 15 1 0 10 20 1 1 21 8 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 1 0 27 24 2 0 28 27 1 0 28 25 2 0 29 26 1 0 30 27 1 0 30 29 2 0 M END > (94) -10.40 $$$$ 76_1BL4_II260905082741174625805a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 12.1380 0.6730 -4.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0430 0.4140 -6.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5740 -0.1520 -7.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2210 -0.4410 -7.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3730 -0.1520 -6.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8160 0.4020 -5.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5970 1.2980 -3.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4820 1.2990 -2.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6650 2.5930 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4700 3.8220 -3.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9020 -0.4810 -6.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0420 0.7690 -6.0760 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8920 1.9240 -6.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2730 0.7040 -4.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 1.1760 -3.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9960 0.2220 -4.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8550 0.9880 -2.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 -0.3680 -5.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7900 0.3950 -3.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 -0.7210 -4.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 0.0000 -2.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -0.5570 -3.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 -0.5610 -6.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 0.6690 -7.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 1.6690 -7.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 0.9360 -8.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 2.8060 -8.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5330 -0.0280 -9.6730 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 2.1190 -9.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 3.0760 -9.1710 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7200 1.1050 -10.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 2.2050 -10.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 5 1 0 12 11 1 0 12 13 1 1 14 12 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M END > (95) -11.00 $$$$ 76_1BL4_II260905082741174626043a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 8.1720 0.6720 -6.0090 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1890 -0.4530 -6.0720 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6670 -1.8160 -6.6250 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9320 -1.8790 -7.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1210 -0.5150 -7.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7230 0.2420 -8.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5700 -2.9530 -5.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7270 -2.2670 -8.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8190 1.9350 -6.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3760 0.6220 -4.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8160 1.0710 -3.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0920 0.1490 -4.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8960 0.9440 -2.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -0.4790 -5.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8310 0.3850 -3.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8790 -0.7570 -4.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 0.0720 -2.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 -0.4810 -3.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2430 -0.8250 -6.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0180 0.2720 -7.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.3850 -7.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5720 0.2770 -9.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0360 2.3920 -8.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5960 -0.8890 -9.8610 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 1.3410 -9.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 2.4100 -9.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6850 0.0080 -11.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9610 1.1740 -11.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 2 5 1 6 6 5 2 0 3 7 1 1 8 4 1 0 1 9 1 1 10 1 1 0 11 10 1 0 12 10 2 0 13 11 2 0 14 12 1 0 15 13 1 0 15 12 1 0 16 14 2 0 17 15 1 0 18 17 2 0 18 16 1 0 19 14 1 0 20 19 1 0 21 20 2 0 22 20 1 0 23 21 1 0 24 22 1 0 25 22 2 0 26 25 1 0 26 23 2 0 27 24 1 0 28 25 1 0 28 27 2 0 M END > (96) -10.00 $$$$ 76_1BL4_II260905082741174626239a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 9.7280 -2.1580 -6.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5760 -1.2920 -7.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9310 -0.1280 -7.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7630 -0.3050 -6.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6100 -1.5910 -6.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9920 -3.6220 -6.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7600 -4.0660 -5.5770 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4880 -5.5080 -5.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4850 -3.2050 -4.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8650 0.8370 -6.2340 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6470 2.0310 -6.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2720 0.7610 -4.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8830 1.1890 -3.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 0.3010 -4.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1060 1.0460 -2.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 -0.2890 -5.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9620 0.5040 -3.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 -0.5580 -4.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8370 0.1930 -2.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 -0.3240 -2.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 -0.6150 -6.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 0.5750 -7.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.7640 -7.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2530 0.5980 -8.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9560 2.8360 -8.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1650 -0.6380 -9.5980 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1600 1.7290 -9.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 2.8620 -9.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4040 0.3180 -10.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 1.5560 -10.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 5 1 1 0 6 1 1 0 7 6 1 0 7 8 1 1 9 7 1 0 10 4 1 0 10 11 1 1 12 10 1 0 13 12 1 0 14 12 2 0 15 13 2 0 16 14 1 0 17 15 1 0 17 14 1 0 18 16 2 0 19 17 1 0 20 19 2 0 20 18 1 0 21 16 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 1 0 27 24 2 0 28 27 1 0 28 25 2 0 29 26 1 0 30 27 1 0 30 29 2 0 M END > (97) -10.10 $$$$ 76_1BL4_II260905082741174632342a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 8.2590 -0.2140 -5.8170 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5260 0.4310 -5.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4220 -1.7160 -5.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8000 -2.4130 -4.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2000 -2.4780 -6.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9350 -3.8010 -4.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3250 -3.8230 -6.9890 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6920 -4.4750 -5.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8250 -5.9330 -5.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9130 -6.6040 -5.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9410 -6.7780 -6.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7200 -7.8940 -5.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5490 -7.9490 -6.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5160 0.2220 -4.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0520 0.8720 -3.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1500 0.1490 -4.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1470 1.1470 -2.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 -0.3300 -5.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9800 0.6960 -3.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7760 -0.2250 -4.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 0.7650 -2.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 0.3140 -3.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9100 -0.8990 -6.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1670 0.1040 -7.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1280 -0.1730 -8.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 1.3360 -7.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3630 0.7380 -9.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2450 2.0200 -6.6820 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7910 2.1960 -8.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 1.9140 -9.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 3.4200 -7.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 3.3870 -8.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 3 1 1 0 4 3 2 0 5 3 1 0 6 4 1 0 7 5 2 0 8 7 1 0 8 6 2 0 9 8 1 0 10 9 1 0 11 9 2 0 12 10 2 0 13 12 1 0 13 11 1 0 14 1 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 31 2 0 32 29 1 0 M END > (98) -10.30 $$$$ 76_1BL4_II260905082741174633066a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 8.0600 0.7550 -6.1560 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2670 -0.2170 -6.2410 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3700 0.0900 -7.2950 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4120 -1.0530 -7.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8210 -2.3280 -7.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7490 -1.6620 -6.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8920 -2.6660 -6.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8530 0.2600 -8.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0480 1.2930 -6.9140 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4600 2.0890 -6.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2840 0.7020 -4.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7540 1.1390 -3.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9950 0.2510 -4.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8630 1.0070 -2.6420 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9060 -0.3250 -5.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7970 0.4160 -3.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 -0.7100 -4.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 0.0190 -2.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -0.5440 -3.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 -0.5610 -6.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5930 0.6800 -7.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 1.6610 -7.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 0.9520 -8.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 2.7950 -7.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2460 0.0070 -9.9150 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8170 2.1290 -9.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 3.0670 -9.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2730 1.1460 -11.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4690 2.2290 -10.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 2 6 1 6 7 6 1 0 7 5 1 0 3 8 1 6 9 3 1 0 1 10 1 1 11 1 1 0 12 11 1 0 13 11 2 0 14 12 2 0 15 13 1 0 16 14 1 0 16 13 1 0 17 15 2 0 18 16 1 0 19 18 2 0 19 17 1 0 20 15 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 1 0 26 23 2 0 27 26 1 0 27 24 2 0 28 25 1 0 29 26 1 0 29 28 2 0 M END > (99) -10.10 $$$$ 76_1BL4_II260905082741174633100a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 9.5700 -0.0410 -6.4280 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2610 -1.4030 -6.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3730 -3.5490 -7.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3230 -3.0670 -8.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9620 -2.5770 -6.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2350 -1.7580 -7.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1190 -2.7830 -5.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8640 -4.9550 -7.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3150 -5.8450 -6.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9430 -6.3950 -6.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5470 0.5600 -7.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3030 0.8560 -6.2900 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6900 2.2240 -6.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6210 0.7400 -4.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1830 1.0970 -3.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3360 0.3140 -4.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3620 0.8990 -2.6930 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 -0.1710 -5.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2290 0.4080 -3.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0870 -0.5280 -4.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0810 0.0380 -2.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 -0.4280 -3.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 -0.3350 -6.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 0.9400 -7.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 2.0560 -7.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0800 1.0780 -9.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 3.2090 -7.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7260 -0.0790 -10.1640 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8180 2.2830 -9.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 3.3690 -9.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6740 1.0160 -11.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 2.2380 -11.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 3 1 0 5 2 1 0 6 4 1 0 6 2 2 0 7 5 1 0 8 3 1 0 9 8 1 0 10 9 1 0 1 11 1 6 12 1 1 0 12 13 1 1 14 12 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M END > (100) -10.20 $$$$ 76_1BL4_II260905082741174633424a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 11.8260 0.3640 -5.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6720 1.1980 -5.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5380 0.4110 -6.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9870 -0.8900 -6.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3510 -0.9230 -6.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2340 0.7080 -5.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4880 1.8630 -5.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1550 0.0400 -6.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0830 0.7900 -6.1520 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0040 2.0530 -6.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4610 0.8490 -4.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1480 1.1290 -3.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1480 0.6430 -4.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3590 1.1540 -2.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 0.2740 -5.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1270 0.8550 -3.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 0.1840 -4.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9620 0.7650 -2.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8020 0.4470 -2.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 -0.0890 -6.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4790 1.0630 -7.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 2.0740 -7.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 1.1690 -8.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3450 3.1090 -8.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2440 0.0990 -9.4660 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8380 2.2500 -9.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9670 3.2420 -9.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3760 1.0730 -10.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5760 2.1880 -10.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1750 -2.0830 -6.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -2.9110 -5.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1610 -2.1210 -4.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 5 1 2 0 6 1 1 0 7 6 1 0 8 6 2 0 9 3 1 0 9 10 1 1 11 9 1 0 12 11 1 0 13 11 2 0 14 12 2 0 15 13 1 0 16 14 1 0 16 13 1 0 17 15 2 0 18 16 1 0 19 18 2 0 19 17 1 0 20 15 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 1 0 26 23 2 0 27 26 1 0 27 24 2 0 28 25 1 0 29 26 1 0 29 28 2 0 30 4 1 0 31 30 1 0 32 31 1 0 M END > (101) -10.20 $$$$ 76_1BL4_II260905082741174634941a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 7.3420 0.6030 -4.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9650 0.9960 -3.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 1.0730 -2.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9350 0.6730 -3.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 0.5550 -2.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 0.1740 -2.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 -0.1040 -4.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 -0.0060 -5.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0120 0.4060 -4.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0290 0.4850 -6.1130 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9470 -0.7240 -6.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1520 -5.3170 -5.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7590 -5.4940 -5.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5720 -3.9770 -5.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8440 -4.4320 -5.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6800 -2.8860 -5.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2990 -3.1130 -5.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1070 -1.5630 -5.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4260 -2.0190 -5.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2860 -0.4840 -6.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9730 -6.2880 -5.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7400 1.6860 -6.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7670 -0.3220 -6.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 0.8380 -7.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 2.0270 -7.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1030 0.8280 -8.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9140 3.0930 -8.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9080 -0.4320 -9.7780 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9480 1.9550 -9.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 3.1030 -9.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0300 0.5110 -11.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 1.7600 -11.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 9 1 2 0 10 1 1 0 11 10 1 0 13 12 2 0 14 12 1 0 15 13 1 0 16 14 2 0 17 16 1 0 17 15 2 0 18 16 1 0 19 17 1 0 19 11 2 0 20 11 1 0 20 18 2 0 21 12 1 0 10 22 1 1 23 8 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M CHG 1 21 -1 M END > (102) -10.40 $$$$ 76_1BL4_II260905082741174635154a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 9.7110 0.5610 -5.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1420 -0.6540 -6.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8900 -3.2210 -4.8490 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6770 -2.4950 -5.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0030 -2.2040 -4.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0370 -1.6070 -6.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3660 -1.3570 -5.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3400 -4.3890 -5.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6100 -5.7210 -5.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4080 -6.5150 -6.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2180 0.8700 -5.7450 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1980 2.1530 -6.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3200 0.8420 -4.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5740 1.4290 -3.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0520 0.2840 -4.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6240 1.1950 -2.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1020 -0.4090 -5.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 0.4760 -3.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 -0.9070 -4.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5190 -0.0400 -2.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.7400 -3.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2360 -0.5990 -6.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 0.6290 -7.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2050 1.6940 -7.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2990 0.7950 -8.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9160 2.8130 -7.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1700 -0.2830 -9.9910 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 1.9630 -9.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 2.9830 -9.0840 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1070 0.7980 -11.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4330 1.9530 -10.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 5 3 1 0 6 4 1 0 6 2 1 0 7 2 1 0 7 5 1 0 3 8 1 6 9 8 1 0 10 9 1 0 11 1 1 0 11 12 1 1 13 11 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 15 1 0 18 16 1 0 18 15 1 0 19 17 2 0 20 18 1 0 21 20 2 0 21 19 1 0 22 17 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M CHG 1 2 1 M END > (103) -10.40 $$$$ 76_1BL4_II260905082741174635526a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 9.2010 0.1470 -6.3090 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2870 -1.3990 -6.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5370 -2.0780 -4.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1260 0.8120 -7.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6350 1.5330 -6.7350 S 0 0 2 0 0 6 0 0 0 0 0 0 12.1790 2.4190 -7.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4460 0.4450 -6.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0380 2.5460 -5.3650 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5730 3.9940 -5.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7400 2.3270 -4.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6230 3.5510 -4.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7630 0.7280 -6.2930 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7840 2.0820 -6.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1150 0.6470 -4.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7190 1.1040 -3.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8810 0.1510 -4.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9500 0.9620 -2.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 -0.5050 -5.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8070 0.4090 -3.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 -0.7590 -4.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6800 0.1220 -2.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6090 -0.4370 -2.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -0.9330 -6.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6910 0.1560 -7.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0210 1.3610 -7.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 0.0510 -8.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0030 2.3520 -8.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2280 -1.2590 -9.5990 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 1.1070 -9.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5900 2.2700 -9.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5130 -0.4270 -11.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 0.8200 -11.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 3 2 1 0 4 1 1 0 5 4 1 6 6 5 2 0 7 5 2 0 8 5 1 0 8 9 1 6 10 8 1 0 11 10 1 0 11 9 1 0 12 1 1 0 12 13 1 1 14 12 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M END > (104) -10.20 $$$$ 76_1BL4_II260905082741174636507a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 9.2880 -0.3250 -6.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7880 -1.7410 -6.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4930 -2.8020 -5.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7530 -4.5970 -3.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4390 -5.9010 -3.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8430 -3.9580 -4.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9870 -6.3750 -4.3480 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6490 -2.7030 -4.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8410 -4.7390 -4.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0030 -4.1000 -5.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8990 -3.8790 -2.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1700 0.7290 -6.1230 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6740 1.9930 -6.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5500 0.8420 -4.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2160 1.2880 -3.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2680 0.5390 -4.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4390 1.3110 -2.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0570 0.0100 -4.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2430 0.8400 -2.9520 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9800 -0.1400 -4.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1090 0.6660 -2.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9840 0.1910 -2.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9880 -0.3740 -6.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 0.7300 -7.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 1.8040 -7.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 0.7580 -8.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 2.8040 -8.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3790 -0.3780 -9.4640 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 1.8110 -9.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 2.8470 -9.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 0.5240 -10.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6930 1.6660 -10.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 4 2 0 6 4 1 0 7 5 1 0 8 3 2 0 8 6 1 0 9 7 1 0 9 6 1 0 10 3 1 0 10 9 2 0 11 4 1 0 12 1 1 0 12 13 1 1 14 12 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M END > (105) -10.60 $$$$ 76_1BL4_II260905082741174636674a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 11.1560 -0.1620 -8.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1720 -1.4980 -8.7450 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5360 -1.7180 -7.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0070 -0.5640 -7.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3430 0.4340 -7.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9900 0.7230 -10.0370 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6890 0.7460 -11.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3690 2.2190 -11.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7420 2.8360 -10.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7030 2.6350 -12.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1840 -0.5010 -5.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1830 0.6670 -5.8910 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9220 1.8970 -5.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2850 0.6840 -4.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6260 1.2450 -3.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0060 0.1810 -4.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6940 1.0690 -2.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0100 -0.4900 -5.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7010 0.3990 -3.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 -0.9270 -4.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5230 -0.0520 -2.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -0.7180 -3.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1130 -0.7510 -6.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9660 0.4680 -7.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 1.5350 -7.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6240 0.5850 -8.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.6200 -8.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7020 -0.5260 -9.7230 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4460 1.7170 -9.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6370 2.7550 -9.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9310 0.4970 -11.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2030 1.6570 -10.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 5 1 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 4 1 0 12 11 1 0 12 13 1 1 14 12 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M CHG 1 10 -1 M END > (106) -10.30 $$$$ 76_1BL4_II260905082741174637000a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 7.8390 0.6310 -6.3240 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2090 -0.1700 -6.4090 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5630 -0.2910 -7.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3410 0.6350 -5.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0830 -1.5980 -5.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4300 -2.6650 -6.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4810 -3.7990 -5.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1490 -3.4570 -4.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5250 -2.1100 -4.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7050 -2.7270 -7.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0190 1.9630 -6.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1500 0.6800 -4.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6480 1.2720 -3.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 0.2400 -4.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8470 1.1210 -2.7580 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7330 -0.3540 -5.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 0.4280 -3.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7390 -0.8400 -4.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -0.0640 -2.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 -0.7220 -3.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5190 -0.4530 -6.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 0.8660 -7.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 1.9130 -6.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9520 1.1890 -8.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 3.1280 -7.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9650 0.2380 -9.8160 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7450 2.4490 -9.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 3.4270 -8.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0790 1.4640 -10.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 2.5910 -10.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 6 4 2 1 0 5 2 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 5 2 0 9 8 1 0 10 6 1 0 1 11 1 1 12 1 1 0 13 12 1 0 14 12 2 0 15 13 2 0 16 14 1 0 17 15 1 0 17 14 1 0 18 16 2 0 19 17 1 0 20 19 2 0 20 18 1 0 21 16 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 1 0 27 24 2 0 28 27 1 0 28 25 2 0 29 26 1 0 30 27 1 0 30 29 2 0 M END > (107) -10.00 $$$$ 76_1BL4_II260905082741174637028a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 7.5920 0.6700 -4.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9110 1.1750 -3.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9300 1.0350 -2.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9280 0.4380 -3.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6850 0.0900 -2.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7720 -0.4910 -3.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 -0.7420 -4.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3080 -0.4230 -5.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 0.2030 -4.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4800 0.6960 -5.9470 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6850 -0.2020 -5.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4540 -3.3910 -5.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4800 -4.3150 -6.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0770 -2.0340 -5.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2010 -3.9280 -6.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8020 -0.8770 -5.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7430 -1.6330 -5.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7710 -2.6170 -6.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9800 0.2180 -5.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8420 -3.9270 -5.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2280 -0.7870 -5.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8510 2.0380 -6.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5880 -0.7110 -6.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2470 0.3660 -7.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 1.5650 -7.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5040 0.2590 -9.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3600 2.5470 -8.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2230 -1.0410 -10.2240 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1700 1.3070 -10.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 2.4640 -9.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0790 -0.2200 -11.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5040 1.0200 -11.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 9 1 2 0 10 1 1 0 11 10 1 0 13 12 2 0 14 12 1 0 15 13 1 0 16 14 1 0 17 11 1 0 17 14 2 0 18 17 1 0 18 15 2 0 19 11 2 0 19 16 1 0 20 12 1 0 21 16 1 0 10 22 1 1 23 8 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M END > (108) -10.20 $$$$ 76_1BL4_II260905082741174638705a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 9.1470 -0.4220 -6.3980 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6790 -1.7290 -5.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4730 -2.9610 -6.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4470 -0.5610 -7.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9100 -0.6820 -8.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3100 0.1240 -9.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7050 0.2450 -7.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7430 1.2920 -8.5080 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8580 2.3090 -8.3870 F 0 0 0 0 0 0 0 0 0 0 0 0 12.9510 1.8410 -8.7670 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1700 0.7340 -6.0780 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9120 1.9540 -6.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4270 0.5850 -4.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9200 0.9770 -3.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1270 0.1630 -4.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0390 0.8270 -2.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0120 -0.3670 -5.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9090 0.4030 -3.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 -0.5000 -4.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6700 0.2420 -2.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 -0.1710 -3.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 -0.9120 -6.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1490 0.0350 -7.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 -0.4730 -9.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 1.3500 -8.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9650 0.3210 -10.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 2.3000 -6.9390 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8980 2.0910 -9.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6100 1.6080 -10.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 3.6470 -7.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 3.4060 -9.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 3 2 1 0 4 1 1 0 5 4 1 0 6 5 1 0 7 5 1 0 8 7 1 0 8 6 1 0 8 9 1 1 10 8 1 0 11 1 1 0 11 12 1 1 13 11 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 15 1 0 18 16 1 0 18 15 1 0 19 17 2 0 20 18 1 0 21 20 2 0 21 19 1 0 22 17 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 30 2 0 31 28 1 0 M CHG 1 5 1 M END > (109) -10.20 $$$$ 76_1BL4_II260905082741174639224a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 9.8990 -2.0260 -6.8360 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7380 -1.3590 -6.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1350 -0.1640 -6.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4830 -0.0910 -5.9910 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9440 -1.2660 -6.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8910 -3.3670 -7.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4850 -3.8710 -7.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3750 -1.6840 -6.3060 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2340 -0.5870 -5.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5230 -2.9140 -5.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8220 -3.0420 -4.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1650 0.9810 -6.0310 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8550 2.2400 -6.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3810 0.7920 -4.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8490 1.1350 -3.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1090 0.2780 -4.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9880 0.8510 -2.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 -0.2710 -5.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8980 0.3670 -3.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8900 -0.6240 -4.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 -0.0210 -2.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -0.5040 -3.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 -0.4650 -6.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 0.7670 -7.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 1.8650 -7.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2600 0.9320 -9.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7950 2.9550 -7.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2470 -0.1390 -9.9330 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 2.0810 -9.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 3.0810 -9.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3280 0.9420 -11.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6010 2.0860 -11.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 1 1 0 6 1 1 0 7 6 1 0 8 5 1 0 8 9 1 1 10 8 1 0 11 10 1 0 12 3 1 0 12 13 1 1 14 12 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M CHG 1 10 1 M END > (110) -10.00 $$$$ 76_1BL4_II260905082741174640381a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 8.6440 -3.9810 -6.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2230 -2.6200 -6.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3800 -1.4990 -6.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8460 -0.1860 -6.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1950 -0.0080 -6.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0500 -1.1030 -6.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5710 -2.4040 -6.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7380 -3.7390 -6.8200 S 0 0 2 0 0 6 0 0 0 0 0 0 11.4320 -4.5300 -7.9890 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9470 -4.3430 -5.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1710 -2.9280 -7.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8970 0.9930 -6.2720 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5550 2.2320 -6.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3620 0.9360 -4.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0530 1.3650 -3.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1280 0.5130 -4.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3520 1.2270 -2.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9060 -0.0290 -4.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1740 0.6920 -2.9980 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 -0.3390 -4.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1150 0.3560 -2.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 -0.1560 -2.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7350 -0.2380 -6.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4760 0.9790 -7.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 2.0250 -6.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0150 1.1630 -8.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 3.1390 -7.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0470 0.1200 -9.5460 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7350 2.3260 -9.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9520 3.3280 -8.8780 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1040 1.1990 -10.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3640 2.3340 -10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 2 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 8 2 0 8 11 1 6 12 4 1 0 12 13 1 1 14 12 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M END > (111) -10.30 $$$$ 76_1BL4_II260905082741174640860a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 8.8150 1.5090 -6.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0920 2.3860 -7.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3250 1.6940 -6.5420 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9840 1.6100 -7.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5910 3.0390 -5.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3150 2.8540 -4.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7290 3.2390 -3.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5580 2.3140 -4.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4430 3.0590 -2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2250 2.1490 -3.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7150 2.5030 -2.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2690 0.1730 -6.0890 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2850 -0.8140 -5.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6050 0.4050 -4.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 0.8230 -3.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2770 0.2820 -4.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4580 0.9980 -2.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0310 -0.1260 -5.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2270 0.6910 -3.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 0.0000 -4.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 0.7770 -2.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 0.4600 -2.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8710 -0.6720 -6.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9380 0.3400 -7.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2810 1.5730 -7.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.1440 -8.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 2.5250 -8.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3380 -1.2410 -9.4760 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5050 1.1660 -9.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9100 2.3700 -9.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6690 -0.4720 -10.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1680 0.8060 -10.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 3 4 1 6 5 3 1 0 6 5 1 0 7 6 2 0 8 6 1 0 9 7 1 0 10 8 2 0 11 10 1 0 11 9 2 0 12 1 1 0 12 13 1 1 14 12 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 27 2 0 30 29 1 0 31 28 1 0 32 31 2 0 32 29 1 0 M END > (112) -10.80 $$$$ 76_1BL4_II260905082741174641554a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 10.9580 -2.7190 -5.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5760 -2.9810 -5.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6280 -1.9690 -5.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0230 -0.6330 -5.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3940 -0.3520 -5.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3330 -1.3730 -5.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0100 -3.8840 -5.2920 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7860 -5.4430 -4.0340 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8510 -3.8990 -3.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4990 -5.2910 -4.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6540 -6.1210 -2.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9870 0.4560 -6.1280 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5810 1.6690 -6.5860 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 0.6560 -4.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9400 1.1320 -3.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9850 0.4710 -4.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1160 1.2420 -2.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 0.0220 -5.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9200 0.8150 -3.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 -0.0480 -4.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 0.7230 -2.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 0.3000 -2.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 -0.3520 -6.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 0.7690 -7.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1330 2.0090 -7.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2140 0.6550 -8.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1130 3.0260 -8.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9600 -0.7020 -9.6560 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1480 1.7370 -9.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 2.9360 -9.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1920 0.1470 -11.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7140 1.4340 -11.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 1 9 8 1 0 9 7 1 0 10 8 1 0 10 7 1 0 8 11 1 1 12 4 1 0 12 13 1 1 14 12 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M END > (113) -10.30 $$$$ 76_1BL4_II260905082741174641811a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 9.3760 -1.5450 -6.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5880 -2.2610 -6.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7250 -1.6810 -5.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6740 -0.3730 -5.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0680 0.3480 -4.7160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.4930 0.3570 -5.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3220 -0.2040 -6.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2020 -2.2700 -7.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5450 -3.0800 -8.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9330 -4.4210 -8.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0990 0.7090 -6.1360 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4390 2.0250 -6.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4670 0.7290 -4.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0490 1.1770 -3.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1770 0.3550 -4.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2350 1.1040 -2.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9960 -0.1710 -5.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0930 0.5650 -3.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 -0.4660 -4.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9610 0.2550 -2.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8830 -0.2600 -2.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8470 -0.4340 -6.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 0.7880 -7.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4960 1.6830 -6.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0920 1.0800 -8.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 2.8140 -7.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2730 0.1840 -9.5450 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 2.2460 -9.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 3.1500 -8.8790 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 1.3210 -10.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4560 2.3760 -10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 4 1 0 7 6 2 0 7 1 1 0 8 1 1 0 9 8 1 0 10 9 1 0 11 7 1 0 11 12 1 1 13 11 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 15 1 0 18 16 1 0 18 15 1 0 19 17 2 0 20 18 1 0 21 20 2 0 21 19 1 0 22 17 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M CHG 1 9 1 M END > (114) -10.00 $$$$ 76_1BL4_II260905082741174643264a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 8.5390 0.0700 -5.8180 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2020 -1.2770 -5.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2690 -3.8510 -4.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8960 -3.6170 -4.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0970 -2.7910 -5.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3720 -2.3580 -5.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5890 -1.5080 -5.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8720 -5.2110 -4.6450 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5150 -5.2530 -3.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8390 -6.3300 -4.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4690 -0.5600 -6.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4460 1.1220 -6.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7500 0.4590 -4.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2530 1.1470 -3.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3950 0.3070 -4.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3440 1.3480 -2.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 -0.2220 -5.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2090 0.8010 -3.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 -0.3030 -4.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 0.7100 -2.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 0.1540 -2.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 -0.6570 -6.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0460 0.4720 -7.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 1.7280 -7.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 0.3490 -8.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4490 2.7510 -7.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -1.0260 -9.7360 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 1.4410 -9.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7270 2.6550 -9.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9260 -0.1730 -11.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5120 1.1290 -11.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 3 1 0 6 2 2 0 6 4 1 0 7 2 1 0 7 5 2 0 8 3 1 0 8 9 1 1 10 8 1 0 11 7 1 0 1 12 1 1 13 1 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 15 1 0 18 16 1 0 18 15 1 0 19 17 2 0 20 18 1 0 21 20 2 0 21 19 1 0 22 17 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M END > (115) -10.50 $$$$ 76_1BL4_II260905082741174644463a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 8.1740 0.4330 -6.1950 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4470 1.2370 -6.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5570 1.8790 -6.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7080 0.7770 -6.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7970 3.0570 -6.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4760 2.6140 -6.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1650 4.2220 -6.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2160 -0.3610 -6.5850 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9890 1.8880 -6.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7520 1.9740 -5.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3570 -0.9560 -6.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4430 0.6100 -4.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0400 1.1500 -3.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1440 0.3080 -4.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2390 1.1530 -2.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -0.2350 -5.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0830 0.6030 -3.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 -0.5130 -4.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9660 0.3250 -2.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8850 -0.2400 -2.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7650 -0.5140 -6.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 0.7470 -7.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 1.7530 -6.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1180 1.0070 -8.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 2.9020 -7.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1970 0.0330 -9.6250 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 2.1980 -9.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 3.1620 -8.8710 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2730 1.1800 -10.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4990 2.2850 -10.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 2 2 0 4 3 1 0 5 3 1 0 6 5 1 0 6 2 1 0 7 5 2 0 8 4 1 0 9 3 1 0 10 9 1 0 1 11 1 1 12 1 1 0 13 12 1 0 14 12 2 0 15 13 2 0 16 14 1 0 17 15 1 0 17 14 1 0 18 16 2 0 19 17 1 0 20 19 2 0 20 18 1 0 21 16 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 1 0 27 24 2 0 28 27 1 0 28 25 2 0 29 26 1 0 30 27 1 0 30 29 2 0 M CHG 1 8 -1 M END > (116) -10.20 $$$$ 76_1BL4_II260905082741174646193a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 7.4910 0.5480 -4.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1330 1.0740 -3.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3570 1.1060 -2.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1800 0.5840 -2.9270 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 0.4000 -2.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -0.0930 -2.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 -0.4120 -4.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 -0.2690 -4.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2060 0.2530 -4.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0630 0.4040 -6.1200 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4390 -0.2180 -6.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7120 -3.7890 -5.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8880 -2.6910 -5.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9900 -3.3090 -5.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6750 -1.5610 -5.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9920 -1.9810 -5.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0830 -1.2390 -5.9370 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5230 0.5810 -6.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7520 0.0250 -6.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5930 -4.9620 -4.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1470 1.6850 -6.7590 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 -0.6280 -6.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6850 0.5760 -7.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 1.7630 -6.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1530 0.6060 -8.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9950 2.8600 -7.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9330 -0.6350 -9.5170 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0110 1.7620 -9.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4350 2.9030 -8.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 0.3550 -10.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5410 1.6050 -10.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 9 1 2 0 10 1 1 0 11 10 1 0 13 12 2 0 14 12 1 0 15 11 1 0 15 13 1 0 16 15 2 0 16 14 1 0 17 16 1 0 18 11 2 0 19 18 1 0 19 17 2 0 20 12 1 0 10 21 1 1 22 8 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M CHG 1 20 -1 M END > (117) -10.00 $$$$ 76_1BL4_II260905082741174648542a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 8.5730 -0.5010 -6.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7610 0.7600 -6.3500 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5850 1.9160 -6.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1780 0.6850 -4.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8450 1.0240 -3.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 0.2780 -4.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1160 0.8170 -2.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6970 -0.1830 -5.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9320 0.3500 -3.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -0.5660 -4.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 -0.0370 -2.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7340 -0.5000 -2.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 -0.2840 -6.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 1.0590 -7.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 2.0520 -6.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 1.4130 -8.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 3.2770 -7.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8090 0.4800 -9.6680 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5770 2.6780 -9.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 3.6280 -8.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9200 1.7390 -10.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2180 2.8530 -10.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6820 -1.6380 -7.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9400 -2.9320 -6.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3340 -3.2010 -6.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7040 -3.9470 -5.2310 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3450 -3.1380 -4.3560 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5680 -4.3690 -4.6310 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 1 4 2 1 0 5 4 1 0 6 4 2 0 7 5 2 0 8 6 1 0 9 7 1 0 9 6 1 0 10 8 2 0 11 9 1 0 12 11 2 0 12 10 1 0 13 8 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 15 1 0 18 16 1 0 19 16 2 0 20 19 1 0 20 17 2 0 21 18 1 0 22 19 1 0 22 21 2 0 23 1 1 0 24 23 1 0 25 24 1 0 26 25 1 0 26 27 1 1 28 26 1 0 M END > (118) -10.00 $$$$ 76_1BL4_II260905082741174648986a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 13.0890 -2.2490 -5.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9200 -1.3690 -4.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3520 -1.9710 -2.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6260 -1.2460 -2.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1430 -1.9350 -1.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8180 -1.5120 -5.4870 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5410 -2.2070 -4.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8550 -0.0500 -5.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3520 -1.2600 -4.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6610 0.7570 -5.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4010 -0.0990 -5.8040 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0810 0.7080 -5.9100 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3880 2.0370 -6.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2250 0.7230 -4.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5760 1.3070 -3.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 0.2290 -4.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 1.1600 -2.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 -0.4510 -5.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 0.5290 -3.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 -0.7250 -4.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4040 0.2030 -2.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 -0.4110 -3.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 -0.8390 -6.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 0.3170 -7.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0820 1.3930 -7.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8180 0.4470 -8.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0280 2.4320 -8.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0950 -0.5920 -9.3730 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6960 1.5370 -9.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 2.5250 -9.5460 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4550 0.3890 -10.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6340 1.4900 -10.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 1 1 1 7 6 1 0 8 6 1 0 9 7 1 0 10 8 1 0 11 10 1 1 11 9 1 0 12 11 1 0 12 13 1 1 14 12 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 27 2 0 30 29 1 0 31 28 1 0 32 31 2 0 32 29 1 0 M CHG 1 2 1 M END > (119) -10.00 $$$$ 76_1BL4_II260905082741174649883a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 8.1230 0.6220 -6.1590 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2300 1.6620 -6.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6840 1.8050 -7.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5080 1.9990 -10.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1520 1.1270 -9.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4530 2.7740 -10.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7630 1.0210 -8.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0470 2.7110 -8.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9030 2.0630 -12.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5480 0.0780 -7.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8980 3.6010 -8.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6150 -0.7080 -6.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4530 0.7600 -4.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0790 1.2160 -3.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1470 0.4920 -4.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2770 1.2050 -2.5880 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9350 0.0310 -5.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0850 0.7770 -3.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8310 -0.1120 -4.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 0.6140 -2.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8050 0.1760 -2.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 -0.2640 -6.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 0.9070 -7.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 2.0420 -7.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2540 0.9550 -8.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 3.1120 -8.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1920 -0.2300 -9.6810 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0620 2.0810 -9.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 3.1740 -9.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3270 0.7430 -11.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6800 1.9470 -10.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 4 2 0 6 4 1 0 7 3 2 0 7 5 1 0 8 6 2 0 8 3 1 0 9 4 1 0 10 7 1 0 11 8 1 0 1 12 1 1 13 1 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 15 1 0 18 16 1 0 18 15 1 0 19 17 2 0 20 18 1 0 21 20 2 0 21 19 1 0 22 17 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M END > (120) -10.60 $$$$ 76_1BL4_II260905082741174650088a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 7.6780 0.6340 -4.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 1.3090 -3.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2530 1.4380 -2.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1280 0.8880 -3.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9090 0.7780 -2.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8610 0.2220 -3.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 -0.2310 -4.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 -0.1420 -5.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3310 0.4210 -4.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4460 0.2960 -5.9620 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3060 -1.0730 -6.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 0.7340 -5.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5490 0.1250 -4.7510 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5410 1.6900 -6.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8350 0.4510 -4.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8790 1.9990 -6.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5380 1.3750 -5.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9330 2.4070 -7.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9490 1.9870 -8.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1840 3.6970 -7.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2080 2.9260 -9.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4160 3.7740 -8.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2530 -0.5970 -6.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 0.4650 -7.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 1.5870 -7.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 0.4140 -8.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 2.5550 -8.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7110 -0.7910 -9.5960 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4560 1.4400 -9.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 2.5250 -9.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8630 0.0460 -11.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1450 1.2180 -11.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 9 1 2 0 10 1 1 0 10 11 1 1 12 10 1 0 13 12 2 0 14 12 1 0 15 13 1 0 16 14 2 0 17 16 1 0 17 15 2 0 18 14 1 0 19 18 2 0 20 18 1 0 21 19 1 0 22 21 1 0 22 20 1 0 23 8 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 27 2 0 30 29 1 0 31 28 1 0 32 31 2 0 32 29 1 0 M END > (121) -10.10 $$$$ 76_1BL4_II260905082741174651134a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 8.3720 -0.1520 -5.8720 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5730 -1.6550 -5.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8730 -5.8860 -7.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6940 -4.6810 -8.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9640 -5.7730 -6.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6950 -3.7650 -7.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8690 -4.4800 -5.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5400 -2.3820 -7.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8960 -3.7320 -4.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7530 -2.3930 -4.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9370 -7.0800 -8.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6170 0.5370 -6.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6120 0.3310 -4.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2420 0.8590 -3.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2560 0.3660 -4.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3940 1.1960 -2.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 0.0120 -5.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1720 0.8760 -3.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 0.1410 -4.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9690 1.0090 -2.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 0.6470 -2.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 -0.5020 -6.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8180 0.5470 -7.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 1.9000 -7.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 0.2310 -8.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 2.8080 -8.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5470 -1.2920 -9.5740 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0620 1.2150 -9.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 2.5110 -9.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 -0.6400 -11.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3850 0.7040 -11.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 3 1 0 6 4 1 0 7 5 2 0 7 6 1 0 8 6 1 0 8 2 2 0 9 7 1 0 10 2 1 0 10 9 2 0 11 3 1 0 1 12 1 1 13 1 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 15 1 0 18 16 1 0 18 15 1 0 19 17 2 0 20 18 1 0 21 20 2 0 21 19 1 0 22 17 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M END > (122) -10.10 $$$$ 76_1BL4_II260905082741174653689a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 9.8670 0.3690 -6.4580 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2320 -0.7340 -5.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1530 -0.5480 -4.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5090 -2.0650 -5.7020 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5890 -2.6330 -7.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9870 -3.1440 -4.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9970 -4.0100 -7.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1240 -4.4080 -4.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7710 -4.8170 -6.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1540 -6.1760 -6.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8400 1.4110 -6.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4350 0.9950 -6.4120 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4400 2.3040 -7.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8310 1.0090 -5.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4350 1.5450 -3.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6110 0.5180 -4.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6860 1.4290 -2.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -0.1670 -5.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5660 0.7910 -3.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 -0.4930 -4.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4890 0.4320 -2.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 -0.2000 -2.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4150 -0.5050 -6.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0770 0.6110 -7.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1710 1.6130 -7.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6360 0.7420 -8.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 2.6400 -8.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7830 -0.2680 -9.7440 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2760 1.8170 -9.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 2.7790 -9.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7830 0.7050 -11.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 1.7830 -11.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 6 5 4 1 0 6 4 1 0 7 5 1 0 8 6 1 0 9 7 2 0 9 8 1 0 10 9 1 0 1 11 1 1 12 1 1 0 12 13 1 1 14 12 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 20 1 0 22 21 2 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M END > (123) -10.20 $$$$ 76_1BL4_II260905082741174653710a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 9.1210 -0.4350 -6.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 -1.7940 -5.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4870 -2.8690 -5.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3990 -4.8720 -4.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5510 -4.0400 -6.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2920 -4.7020 -4.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6090 -3.0490 -6.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3440 -3.7090 -4.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0030 -3.5660 -3.3200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.3920 -5.7980 -4.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5060 -5.7090 -5.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1610 0.7570 -6.0660 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8770 1.9870 -6.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3300 0.6680 -4.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7780 1.1050 -3.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0420 0.1980 -4.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8890 0.9260 -2.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9670 -0.3850 -5.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 0.3660 -3.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 -0.7440 -4.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6370 -0.0130 -2.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 -0.5620 -3.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0610 -0.6080 -6.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4890 0.5710 -7.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4850 0.4000 -8.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 1.8770 -7.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8850 1.4760 -9.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 2.4760 -6.5430 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4310 2.9050 -8.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3950 2.7230 -9.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8570 4.0570 -7.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 4.1490 -8.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 4 2 0 6 4 1 0 7 3 2 0 7 5 1 0 8 3 1 0 8 6 2 0 9 8 1 0 10 4 1 0 11 10 1 0 12 1 1 0 12 13 1 1 14 12 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 31 2 0 32 29 1 0 M END > (124) -10.20 $$$$ 76_1BL4_II260905082741174658175a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 8.1200 0.7100 -6.0190 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1360 -0.3900 -6.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9460 -1.3770 -4.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6060 -0.0650 -4.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1590 -2.2240 -5.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3650 0.4560 -4.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9600 -1.7110 -5.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4830 -0.4270 -5.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0120 -2.4340 -6.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9250 -1.6410 -6.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2030 -1.8670 -4.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0390 1.7840 -4.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7130 2.0050 -6.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3140 0.6580 -4.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7590 1.1190 -3.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 0.1940 -4.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8520 0.9880 -2.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9650 -0.4190 -5.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7850 0.4180 -3.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8110 -0.7170 -4.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5840 0.0880 -2.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -0.4680 -3.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 -0.7250 -6.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9980 0.4240 -7.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1440 1.5000 -7.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7200 0.5140 -8.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0450 2.5530 -8.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -0.5890 -9.6560 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 1.6200 -9.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7200 2.6530 -9.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1210 0.3900 -11.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3630 1.5360 -10.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 3 1 0 6 4 1 0 7 5 2 0 8 2 1 0 8 7 1 0 8 6 2 0 9 7 1 0 10 9 1 0 10 2 2 0 11 3 1 0 12 6 1 0 1 13 1 1 14 1 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 27 2 0 30 29 1 0 31 28 1 0 32 31 2 0 32 29 1 0 M END > (125) -10.30 $$$$ 76_1BL4_II260905082741174659313a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 8.1840 0.8120 -6.2060 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5060 0.0540 -6.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6660 -1.3480 -5.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9830 -1.8630 -5.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6720 0.8370 -6.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0900 -1.0910 -6.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9070 0.2290 -6.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2730 -3.3330 -5.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3480 1.1450 -6.3490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4910 -2.2940 -5.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6440 -2.3850 -7.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2830 2.1210 -6.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5910 0.8270 -4.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2590 1.1860 -3.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2870 0.5680 -4.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4790 1.1560 -2.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0410 0.1680 -5.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2630 0.7970 -3.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 0.0870 -4.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 0.6760 -2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 0.3370 -2.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 -0.1530 -6.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 1.0360 -7.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 2.1100 -6.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 1.1860 -8.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 3.1840 -7.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1040 0.1310 -9.6150 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7420 2.3080 -9.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 3.3150 -9.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0960 1.1400 -10.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3340 2.2670 -10.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 2 1 0 6 4 2 0 7 5 2 0 7 6 1 0 8 4 1 0 9 7 1 0 10 3 1 0 11 10 1 0 1 12 1 1 13 1 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 15 1 0 18 16 1 0 18 15 1 0 19 17 2 0 20 18 1 0 21 20 2 0 21 19 1 0 22 17 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M END > (126) -10.30 $$$$ 76_1BL4_II260905082741174661094a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 9.4800 -0.2640 -5.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4210 0.2350 -5.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5270 -1.6160 -6.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9750 -3.7380 -7.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1990 -3.7860 -6.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1520 -2.2530 -7.0010 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5160 -2.5810 -6.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3070 -4.8720 -7.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9430 -4.4840 -8.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -5.6850 -8.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2230 0.6100 -5.9070 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4550 1.8980 -6.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 0.7080 -4.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7480 1.1530 -3.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 0.4350 -4.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7610 1.1540 -2.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 -0.0370 -5.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6790 0.7090 -3.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 -0.1850 -4.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.5380 -2.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 0.1000 -3.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 -0.3550 -6.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 0.7850 -7.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6710 2.0660 -7.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3150 0.6600 -9.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5900 3.1040 -8.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 -0.7350 -10.1580 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2080 1.7680 -10.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 3.0030 -9.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 0.1290 -11.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 1.4500 -11.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 5 4 2 0 6 4 1 0 6 3 1 0 7 5 1 0 7 3 2 0 8 4 1 0 9 8 1 0 10 9 1 0 11 1 1 0 11 12 1 1 13 11 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 15 1 0 18 16 1 0 18 15 1 0 19 17 2 0 20 18 1 0 21 20 2 0 21 19 1 0 22 17 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M END > (127) -10.40 $$$$ 76_1BL4_II260905082741174661603a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 8.1070 0.8300 -6.3230 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3320 -0.1280 -6.4550 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2040 0.3360 -7.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0280 -1.5760 -6.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8590 -1.9110 -7.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8290 -2.6350 -6.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5560 -3.2440 -7.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5670 -3.9410 -6.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4350 -4.2140 -7.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5250 2.1630 -6.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5360 0.8370 -4.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2710 1.1290 -3.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2490 0.5910 -4.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 1.1080 -2.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9780 0.2090 -5.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 0.7920 -3.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 0.1220 -4.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 0.6770 -2.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 0.3580 -2.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 -0.1010 -6.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4580 1.0960 -7.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7180 2.2020 -6.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 1.2190 -8.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 3.2880 -7.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9820 0.1090 -9.6040 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 2.3590 -9.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9950 3.4050 -9.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0540 1.1250 -10.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3620 2.2960 -10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 6 4 2 1 0 5 4 2 0 6 4 1 0 7 5 1 0 8 6 2 0 9 8 1 0 9 7 2 0 1 10 1 1 11 1 1 0 12 11 1 0 13 11 2 0 14 12 2 0 15 13 1 0 16 14 1 0 16 13 1 0 17 15 2 0 18 16 1 0 19 18 2 0 19 17 1 0 20 15 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 1 0 26 23 2 0 27 26 1 0 27 24 2 0 28 25 1 0 29 26 1 0 29 28 2 0 M END > (128) -10.10 $$$$ 76_1BL4_II260905082741174662357a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 9.2050 -3.1540 -7.8230 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8900 -3.1950 -6.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7400 -1.7850 -5.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3880 -0.7240 -6.8220 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3890 -0.7100 -8.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1490 -2.0240 -8.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5750 -4.4860 -8.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5560 -5.0930 -9.4760 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1310 -4.7760 -9.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7110 -6.6150 -9.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7220 -4.5200 -10.7740 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0800 0.6770 -6.2370 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2770 1.4460 -6.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 0.7610 -4.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1780 1.2200 -3.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2370 0.4490 -4.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4380 1.1470 -2.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 -0.0230 -4.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2380 0.6860 -3.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 -0.2080 -4.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 0.4650 -2.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 0.0200 -2.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 -0.2880 -6.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5020 0.9480 -7.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 2.0430 -6.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 1.1100 -8.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6040 3.1810 -7.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7900 0.0170 -9.6810 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 2.2970 -9.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 3.3450 -8.7900 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 1.0990 -10.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 2.2770 -10.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 1 5 4 1 0 6 5 1 0 6 1 1 0 7 1 1 0 8 7 1 0 8 9 1 1 10 8 1 0 11 8 1 0 12 4 1 0 12 13 1 1 14 12 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M CHG 1 1 1 M END > (129) -10.30 $$$$ 76_1BL4_II260905082741174662547a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 9.4830 -0.5510 -5.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5870 -0.1810 -5.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1750 -1.9740 -5.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1030 -4.0730 -5.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5560 -2.9050 -4.8340 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4640 -3.9080 -6.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4830 -2.5610 -6.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3310 -5.3120 -4.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8410 -5.0270 -7.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6070 -5.2480 -7.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -5.6110 -8.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3090 0.4340 -5.8240 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6790 1.7260 -6.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3890 0.5650 -4.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7650 1.1250 -3.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0580 0.2020 -4.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7940 1.1100 -2.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0180 -0.4040 -5.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 0.5330 -3.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8270 -0.6510 -4.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 0.2760 -2.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5390 -0.3110 -3.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 -0.7900 -6.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 0.3500 -7.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5790 0.1450 -8.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 1.6450 -7.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9620 1.1810 -9.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 2.2770 -6.6160 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4640 2.6330 -8.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4490 2.4230 -9.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 3.8180 -7.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7820 3.8720 -8.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 5 3 2 0 5 4 1 0 6 4 1 0 7 6 2 0 7 3 1 0 8 4 1 0 9 6 1 0 10 9 2 0 11 9 1 0 12 1 1 0 12 13 1 1 14 12 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 31 2 0 32 29 1 0 M CHG 1 11 -1 M END > (130) -10.20 $$$$ 76_1BL4_II260905082741174666476a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 7.4470 0.5740 -4.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8620 1.0780 -3.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9420 0.9650 -2.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8680 0.4290 -3.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6370 0.1660 -2.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -0.3830 -3.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9010 -0.7050 -4.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0770 -0.4550 -5.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1390 0.1520 -4.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2820 0.5970 -5.9780 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6610 -0.0210 -5.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3990 -4.0050 -5.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2870 -3.4950 -5.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1600 -4.2710 -5.7920 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0880 -2.0180 -5.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8570 -3.7510 -5.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8070 -1.4390 -5.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2120 -1.2150 -5.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6440 -2.3660 -6.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0810 0.1670 -5.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8280 0.7530 -5.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4610 1.9330 -6.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -0.9080 -6.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1190 0.1340 -7.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 1.2300 -7.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8920 0.1950 -9.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1700 2.2430 -8.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1150 -0.8720 -9.6280 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7220 1.2580 -9.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8530 2.2840 -9.7230 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3590 0.0390 -11.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5570 1.1520 -11.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 9 1 2 0 10 1 1 0 11 10 1 0 13 12 2 0 14 13 1 0 15 13 1 0 16 14 1 0 17 11 1 0 17 15 2 0 18 15 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 11 2 0 21 20 1 0 10 22 1 1 23 8 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 27 2 0 30 29 1 0 31 28 1 0 32 31 2 0 32 29 1 0 M END > (131) -10.60 $$$$ 76_1BL4_II260905082741174666920a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 8.0830 1.1490 -6.2250 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4630 0.5080 -6.5790 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9670 0.8500 -8.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0010 -0.3710 -8.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2600 -1.0150 -6.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0130 -1.8180 -5.5420 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8550 -2.9020 -6.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9850 -2.6030 -4.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9040 -4.0570 -6.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8770 -3.8920 -5.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1920 2.5350 -6.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5440 0.9200 -4.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1910 1.1650 -3.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3080 0.3910 -4.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4540 0.8640 -2.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 -0.1400 -5.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2840 0.4120 -3.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0910 -0.5370 -4.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1850 0.0070 -2.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0880 -0.4520 -2.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9700 -0.3660 -6.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 0.8700 -7.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7910 1.8620 -7.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1830 1.0770 -8.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 2.9790 -7.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2170 0.0620 -9.7140 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8630 2.2350 -9.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0620 3.2110 -8.9870 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2170 1.1450 -11.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4680 2.2680 -10.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 6 4 3 1 0 5 2 1 0 6 5 1 6 7 6 1 0 8 6 1 0 9 7 1 0 10 9 2 0 10 8 1 0 1 11 1 1 12 1 1 0 13 12 1 0 14 12 2 0 15 13 2 0 16 14 1 0 17 15 1 0 17 14 1 0 18 16 2 0 19 17 1 0 20 19 2 0 20 18 1 0 21 16 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 1 0 27 24 2 0 28 27 1 0 28 25 2 0 29 26 1 0 30 27 1 0 30 29 2 0 M CHG 1 5 1 M END > (132) -10.00 $$$$ 76_1BL4_II260905082741174667787a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 7.9960 0.6500 -6.2830 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3800 0.0340 -6.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7450 -1.3520 -6.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1300 -1.4440 -6.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5610 0.7250 -6.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5950 -0.1640 -6.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8050 -2.5000 -5.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -2.6990 -4.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9840 -2.6110 -6.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3690 -2.9770 -4.9650 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3940 -3.2490 -7.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9950 1.9090 -6.9550 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 0.7670 -4.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1020 1.0750 -3.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0920 0.5860 -4.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3270 1.0960 -2.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8300 0.2470 -5.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0850 0.8260 -3.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7280 0.2160 -4.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 0.7710 -2.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 0.4790 -2.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 -0.0550 -6.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4950 1.1220 -7.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 2.2160 -7.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0310 1.2230 -8.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 3.2970 -7.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0260 0.1060 -9.7160 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7820 2.3560 -9.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 3.4070 -9.2010 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1070 1.1140 -11.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4020 2.2810 -10.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 2 2 0 6 5 1 0 6 4 1 0 7 3 1 0 8 7 1 0 9 4 1 0 10 9 1 0 11 9 2 0 1 12 1 1 13 1 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 15 1 0 18 16 1 0 18 15 1 0 19 17 2 0 20 18 1 0 21 20 2 0 21 19 1 0 22 17 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M END > (133) -10.50 $$$$ 76_1BL4_II260905082741174668159a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 7.3090 0.6990 -4.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9070 1.1500 -3.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0800 1.1520 -2.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9090 0.6800 -3.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 0.5480 -2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6220 0.0900 -2.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7010 -0.2870 -4.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8360 -0.1970 -5.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0140 0.3550 -4.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0180 0.6670 -6.0820 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5300 1.9600 -6.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0880 -0.3830 -6.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2970 -0.3820 -6.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9360 -1.5850 -5.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9090 -1.5750 -6.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0340 -2.2540 -5.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4240 -3.6300 -5.3560 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5420 -4.6890 -6.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9030 -3.9090 -5.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2790 -6.0120 -6.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2780 -5.3080 -5.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1730 -6.2140 -5.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7530 -0.6930 -6.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7490 0.4190 -7.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 1.6330 -7.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3590 0.3380 -8.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 2.6520 -8.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2330 -0.9690 -9.4880 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3010 1.4200 -9.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 2.5910 -9.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5200 -0.1030 -10.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9700 1.1560 -10.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 9 1 2 0 10 1 1 0 10 11 1 1 12 10 1 0 13 12 2 0 14 12 1 0 15 13 1 0 16 14 2 0 16 15 1 0 17 16 1 6 18 17 1 0 19 17 1 0 20 18 1 0 21 19 1 0 22 20 1 0 22 21 1 0 23 8 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M END > (134) -10.00 $$$$ 76_1BL4_II260905082741174668663a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 7.3620 0.5860 -4.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9990 1.0800 -3.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1900 1.1670 -2.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9940 0.7230 -2.9780 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 0.5780 -2.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 0.1450 -2.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 -0.1310 -4.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 0.0060 -4.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0390 0.4130 -4.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0170 0.3620 -6.0670 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2310 1.0940 -6.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2460 -1.1350 -6.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2460 -1.7790 -7.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4600 -1.9150 -5.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4570 -3.1570 -7.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6740 -3.3010 -5.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6730 -3.9300 -6.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8930 -4.0750 -3.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8870 -5.3140 -6.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1050 -5.4500 -4.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0990 -6.0550 -5.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3020 -7.3770 -5.4070 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 -0.2610 -6.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 0.9740 -7.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5740 2.0310 -6.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8960 1.1240 -8.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 3.1450 -7.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8610 0.0280 -9.5690 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 2.2870 -9.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 3.3180 -8.9010 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9550 1.1000 -10.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 2.2650 -10.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 9 1 2 0 10 1 1 0 10 11 1 1 12 10 1 0 13 12 2 0 14 12 1 0 15 13 1 0 16 14 2 0 17 15 2 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 2 0 21 20 1 0 21 19 2 0 22 21 1 0 23 8 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M END > (135) -11.20 $$$$ 76_1BL4_II260905082741174669189a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 7.4920 0.6770 -4.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8220 1.1940 -3.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8590 1.0350 -2.4280 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8390 0.4590 -3.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5990 0.1150 -2.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6790 -0.4670 -3.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 -0.7200 -4.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 -0.4010 -5.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 0.2200 -4.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3840 0.6720 -5.8010 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7800 0.2210 -5.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0890 -2.9680 -4.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7230 -3.2650 -5.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6480 -1.7240 -4.8170 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7580 -2.2740 -5.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7520 -0.7420 -5.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3690 -1.0140 -5.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0040 0.5650 -5.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8150 1.1180 -5.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0250 -4.1150 -4.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3330 -2.6240 -5.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4930 1.9680 -6.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -0.6830 -6.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 0.4990 -7.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6400 0.3930 -8.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0550 1.7460 -7.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 1.4770 -9.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8600 2.2450 -6.4450 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3470 2.7840 -8.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 2.6680 -9.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7450 3.8050 -7.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5910 3.9610 -8.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 9 1 2 0 10 1 1 0 11 10 1 0 13 12 1 0 14 12 2 0 15 13 2 0 16 14 1 0 17 11 2 0 17 15 1 0 17 16 1 0 18 16 2 0 19 11 1 0 19 18 1 0 20 12 1 0 21 15 1 0 10 22 1 1 23 8 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 31 2 0 32 29 1 0 M END > (136) -10.00 $$$$ 76_1BL4_II260905082741174671242a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 8.4450 0.4140 -6.0620 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8110 -1.0120 -6.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9510 -1.6150 -5.8560 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4770 -4.6600 -3.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8160 -4.7110 -3.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0360 -3.6360 -4.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7520 -3.7680 -3.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9890 -2.7080 -5.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3200 -2.7540 -4.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0060 -1.7140 -5.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1520 -1.0050 -5.9250 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4930 -5.6690 -3.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5740 1.2850 -6.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7400 0.5690 -4.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3080 1.0820 -3.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4080 0.3270 -4.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4600 1.1090 -2.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 -0.1210 -5.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3080 0.6070 -3.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0870 -0.2980 -4.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1480 0.3940 -2.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -0.0690 -2.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0200 -0.3380 -6.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5930 0.8880 -7.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 1.7700 -6.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0850 1.2520 -8.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 2.8970 -7.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2470 0.4560 -9.6360 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 2.4140 -9.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 3.2510 -8.7140 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1220 1.6250 -10.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2260 2.6170 -10.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 4 2 0 6 4 1 0 7 5 1 0 8 3 1 0 8 6 2 0 9 8 1 0 9 7 2 0 10 9 1 0 11 3 1 0 11 10 2 0 12 4 1 0 1 13 1 1 14 1 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M END > (137) -10.90 $$$$ 76_1BL4_II260905082741174672679a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 9.9090 0.3580 -5.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3140 1.8080 -5.8810 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7950 2.0210 -5.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2660 3.0140 -4.8260 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4130 2.4010 -3.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0680 3.3050 -3.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3760 2.8310 -2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4430 4.1850 -2.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8370 4.1370 -2.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7320 4.3330 -5.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3920 0.1410 -6.0290 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1940 -1.1830 -6.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5780 0.4800 -4.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1070 1.1370 -3.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2590 0.2120 -4.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2840 1.1230 -2.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 -0.3360 -5.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1430 0.5570 -3.1110 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -0.6570 -4.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 0.2480 -2.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -0.3840 -2.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8650 -0.5350 -6.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6700 0.7060 -7.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 1.7800 -6.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.9590 -8.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7390 2.9430 -7.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 -0.0170 -9.7920 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 2.1730 -9.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1680 3.1640 -8.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2090 1.1340 -11.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4910 2.2570 -10.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 4 1 0 7 5 1 0 8 6 1 0 9 8 1 0 9 7 1 0 4 10 1 6 11 1 1 0 11 12 1 1 13 11 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 15 1 0 18 16 1 0 18 15 1 0 19 17 2 0 20 18 1 0 21 20 2 0 21 19 1 0 22 17 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M CHG 1 2 1 M END > (138) -10.10 $$$$ 76_1BL4_II260905082741174672730a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 9.1350 -1.9720 -7.9080 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5970 -1.6400 -7.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5640 -0.5430 -7.5960 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4530 -2.8750 -6.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3120 -4.0800 -6.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0790 -4.6270 -5.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8230 -3.5480 -4.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2860 0.1340 -6.2690 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3750 1.0750 -5.8430 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8970 0.8860 -6.2210 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0330 2.2140 -6.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2390 0.8510 -4.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7520 1.4250 -3.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0310 0.2860 -4.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0450 1.1110 -2.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9090 -0.3720 -5.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9610 0.4490 -3.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -0.8620 -4.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9240 -0.0640 -2.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 -0.7290 -2.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 -0.5200 -6.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 0.7850 -7.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 1.8890 -6.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1260 0.9670 -8.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8540 3.0760 -7.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9550 -0.1600 -9.7230 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 2.2040 -9.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4070 3.2770 -8.7850 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 0.9820 -10.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6130 2.2030 -10.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 1 3 1 1 0 1 4 1 1 5 4 1 0 6 5 1 0 7 6 1 0 8 3 1 0 8 9 1 6 10 8 1 0 10 11 1 1 12 10 1 0 13 12 1 0 14 12 2 0 15 13 2 0 16 14 1 0 17 15 1 0 17 14 1 0 18 16 2 0 19 17 1 0 20 19 2 0 20 18 1 0 21 16 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 1 0 27 24 2 0 28 27 1 0 28 25 2 0 29 26 1 0 30 27 1 0 30 29 2 0 M CHG 1 9 1 M END > (139) -10.70 $$$$ 76_1BL4_II260905082741174673940a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 10.4110 -1.3510 -6.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7910 -0.2570 -5.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1330 -0.0810 -5.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6310 1.0970 -4.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7950 2.1890 -4.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4520 2.0550 -4.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9380 0.8580 -5.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4550 0.7880 -5.8900 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0600 1.9100 -6.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6710 0.8060 -4.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1750 1.2680 -3.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3510 0.4580 -4.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2840 1.2460 -2.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 -0.0790 -5.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1910 0.6680 -2.9380 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 -0.4010 -4.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 0.3440 -2.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -0.1930 -2.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 -0.3660 -6.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6950 0.8360 -7.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 1.7200 -6.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 1.1540 -8.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 2.8100 -7.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3310 0.3360 -9.6340 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 2.2810 -9.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 3.1240 -8.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1760 1.4570 -10.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 2.4420 -10.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2570 3.4480 -4.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2490 4.6300 -4.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6680 5.9530 -4.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2170 6.8070 -5.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 2 1 0 7 6 2 0 8 7 1 0 8 9 1 6 10 8 1 0 11 10 1 0 12 10 2 0 13 11 2 0 14 12 1 0 15 13 1 0 15 12 1 0 16 14 2 0 17 15 1 0 18 17 2 0 18 16 1 0 19 14 1 0 20 19 1 0 21 20 2 0 22 20 1 0 23 21 1 0 24 22 1 0 25 22 2 0 26 25 1 0 26 23 2 0 27 24 1 0 28 25 1 0 28 27 2 0 29 5 1 0 30 29 2 3 31 30 1 0 32 31 1 0 M CHG 1 1 -1 M END > (140) -10.00 $$$$ 76_1BL4_II260905082741174675752a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 9.5260 -0.3340 -6.1070 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7000 -1.4640 -7.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9650 -2.8610 -6.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3980 -3.0710 -5.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6750 0.6950 -6.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6080 0.5930 -5.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9730 0.6050 -5.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2850 0.3940 -3.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4160 0.4340 -3.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3600 0.3000 -3.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1360 0.3590 -6.1780 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3090 1.6810 -6.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3650 0.3950 -4.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8640 0.8540 -3.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0430 0.0550 -4.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9900 0.7540 -2.6620 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -0.4270 -5.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8710 0.2510 -3.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7720 -0.7120 -4.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6890 -0.0540 -2.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 -0.5410 -3.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9330 -0.5820 -6.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6670 0.6430 -7.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 1.5870 -7.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 0.9290 -8.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4820 2.7100 -8.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5680 0.0240 -9.7730 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 2.0910 -9.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 2.9970 -9.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6810 1.1580 -11.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 2.2110 -10.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 3 2 1 0 4 3 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 7 2 0 10 9 1 0 10 8 2 0 11 1 1 0 11 12 1 1 13 11 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 15 1 0 18 16 1 0 18 15 1 0 19 17 2 0 20 18 1 0 21 20 2 0 21 19 1 0 22 17 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M END > (141) -10.50 $$$$ 76_1BL4_II260905082741174676449a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 7.4730 0.7360 -4.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0370 1.2300 -3.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2430 1.0890 -2.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1310 0.4900 -3.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0360 0.0810 -2.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 -0.4820 -2.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -0.6150 -4.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0320 -0.2220 -5.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 0.3190 -4.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1320 0.7310 -6.2300 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3500 2.0520 -6.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4350 -0.0360 -6.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6820 0.6370 -6.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4790 -1.4460 -5.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8900 -0.0480 -5.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5230 -2.4900 -5.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7000 -2.0980 -5.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9290 -1.4350 -5.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0770 -3.6950 -5.7120 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3930 -3.4290 -5.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5150 0.9210 -5.9530 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 -0.3630 -6.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7220 0.9450 -7.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 2.0940 -6.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0510 1.0890 -8.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0860 3.2750 -7.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -0.0920 -9.9280 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9060 2.3240 -9.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 3.4350 -8.8300 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7350 1.0310 -11.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 2.2800 -10.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 9 1 2 0 10 1 1 0 10 11 1 1 12 10 1 0 13 12 2 0 14 12 1 0 15 13 1 0 16 14 1 0 17 14 2 0 18 17 1 0 18 15 2 0 19 16 2 0 20 19 1 0 20 17 1 0 21 15 1 0 22 8 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M END > (142) -10.10 $$$$ 76_1BL4_II260905082741174677351a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 8.2910 -0.7950 -6.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9900 0.6530 -6.1600 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1520 1.4630 -6.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3260 0.7490 -4.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0170 1.1660 -3.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0310 0.4950 -4.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2700 1.1600 -2.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 0.0650 -4.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0560 0.7300 -2.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 -0.1380 -4.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9550 0.5250 -2.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 0.0890 -2.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4700 -0.1990 -6.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 1.0220 -7.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6280 2.1640 -6.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8560 1.0690 -8.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 3.2520 -7.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7140 -0.1480 -9.5050 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 2.2130 -9.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 3.3220 -8.9930 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8950 0.8500 -10.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 2.0790 -10.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8780 -1.6690 -5.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2980 -3.0840 -5.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1190 -4.1840 -6.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9120 -4.9960 -5.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0080 -5.6580 -5.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4040 -5.1330 -3.3950 S 0 0 0 0 0 0 0 0 0 0 0 0 11.4970 -6.2970 -4.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7600 -6.1270 -3.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 1 4 2 1 0 5 4 1 0 6 4 2 0 7 5 2 0 8 6 1 0 9 7 1 0 9 6 1 0 10 8 2 0 11 9 1 0 12 11 2 0 12 10 1 0 13 8 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 15 1 0 18 16 1 0 19 16 2 0 20 19 1 0 20 17 2 0 21 18 1 0 22 19 1 0 22 21 2 0 23 1 1 0 24 23 1 0 25 24 1 0 26 25 1 0 27 26 2 0 28 26 1 0 29 27 1 0 30 28 1 0 30 29 2 0 M END > (143) -10.20 $$$$ 76_1BL4_II260905082741174677579a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 7.4090 0.5720 -4.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0290 1.0040 -3.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1950 1.0950 -2.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9990 0.6910 -3.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8300 0.5170 -2.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 0.0960 -2.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 -0.1290 -4.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8440 0.0620 -5.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 0.4350 -4.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1190 0.3130 -6.0800 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4240 -0.4050 -5.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2500 -3.9900 -4.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6570 -4.0410 -4.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7380 -2.7940 -4.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5610 -3.0980 -4.8590 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5900 -1.7460 -5.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9520 -1.9880 -5.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6070 -0.8780 -5.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7030 0.0870 -6.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4970 -4.9250 -4.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3530 1.5400 -6.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 -0.1100 -6.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5660 1.1020 -7.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 2.1450 -7.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 1.2450 -8.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5110 3.2450 -7.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9820 0.1470 -9.7870 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 2.4010 -9.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 3.4300 -9.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0300 1.2100 -11.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3400 2.3740 -10.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 9 1 2 0 10 1 1 0 11 10 1 0 13 12 2 0 14 12 1 0 15 13 1 0 16 11 1 0 16 14 2 0 17 16 1 0 17 15 2 0 18 17 1 0 19 11 2 0 19 18 1 0 20 12 1 0 10 21 1 1 22 8 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M CHG 1 20 -1 M END > (144) -10.20 $$$$ 76_1BL4_II260905082741174677956a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 7.3640 0.5230 -4.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7510 1.0590 -3.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8140 0.9530 -2.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7820 0.3310 -3.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 -0.0220 -2.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -0.6140 -3.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 -0.8610 -4.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0180 -0.5360 -5.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0610 0.0840 -4.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2080 0.5140 -5.9800 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4820 -0.2180 -5.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0020 2.0880 -4.5400 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8730 0.8320 -4.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7150 1.8370 -5.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8230 -0.1730 -4.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6320 0.4710 -5.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9250 -1.5510 -5.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7850 -2.2750 -5.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5790 -1.6230 -5.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7660 2.4940 -3.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8610 -3.9930 -5.4290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 1.8450 -6.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1920 -0.8110 -6.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 0.3510 -7.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 1.3680 -7.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 0.4880 -9.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 2.4220 -8.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 -0.5580 -9.6990 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5170 1.5890 -9.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 2.5710 -9.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 0.4490 -11.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 1.5570 -11.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 9 1 2 0 10 1 1 0 11 10 1 0 13 12 1 0 14 12 1 0 15 13 1 0 16 11 1 0 16 14 1 0 16 15 2 0 17 15 1 0 18 17 2 0 19 11 2 0 19 18 1 0 12 20 1 1 21 18 1 0 10 22 1 1 23 8 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 27 2 0 30 29 1 0 31 28 1 0 32 31 2 0 32 29 1 0 M END > (145) -10.30 $$$$ 76_1BL4_II260905082741174678268a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 7.4460 0.6360 -4.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7830 1.2070 -3.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8110 1.1240 -2.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7960 0.5050 -3.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 0.2380 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3550 -3.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 -0.7210 -4.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 -0.5040 -5.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1460 0.1720 -4.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3130 0.6360 -5.9030 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6160 -0.0500 -5.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8640 -3.5040 -4.6910 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0200 -4.0600 -3.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8680 -2.1130 -4.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3310 -3.7280 -4.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6770 -1.4370 -5.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0440 -1.3230 -4.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6810 -1.9630 -4.5010 S 0 0 0 0 0 0 0 0 0 0 0 0 11.9940 0.0600 -5.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7960 0.6900 -5.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5900 -4.1720 -4.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5300 1.9650 -6.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3350 -0.9800 -6.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 0.1050 -7.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 1.1390 -7.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1790 0.2020 -8.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 2.1250 -8.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5180 -0.8200 -9.2730 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0710 1.2340 -9.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 2.2030 -9.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9080 0.0810 -10.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0620 1.1510 -10.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 9 1 2 0 10 1 1 0 11 10 1 0 13 12 1 0 14 12 1 0 15 13 1 0 16 11 1 0 16 14 2 0 17 14 1 0 18 17 1 0 18 15 1 0 19 17 2 0 20 11 2 0 20 19 1 0 21 12 1 0 10 22 1 1 23 8 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 27 2 0 30 29 1 0 31 28 1 0 32 31 2 0 32 29 1 0 M END > (146) -10.30 $$$$ 76_1BL4_II260905082741174678694a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 9.5250 0.0910 -5.8980 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5920 -1.4300 -5.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5470 -2.1880 -6.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4370 0.6230 -7.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2400 1.8090 -6.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6900 3.0270 -6.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2990 1.6670 -5.9490 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0400 0.5730 -6.0820 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0560 1.8630 -6.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2930 0.6140 -4.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7960 1.1240 -3.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0090 0.1880 -4.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9930 0.8940 -2.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.3370 -5.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 0.3490 -3.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 -0.7290 -4.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7450 -0.0570 -2.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7150 -0.6090 -3.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 -0.4340 -6.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4200 0.8740 -7.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 1.8120 -6.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 1.2140 -8.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 3.0070 -7.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9340 0.2970 -9.7520 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 2.4450 -9.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8180 3.3700 -8.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 1.5220 -10.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 2.6150 -10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 1 4 1 6 5 4 1 0 6 5 1 0 7 5 2 0 8 1 1 0 8 9 1 1 10 8 1 0 11 10 1 0 12 10 2 0 13 11 2 0 14 12 1 0 15 13 1 0 15 12 1 0 16 14 2 0 17 15 1 0 18 17 2 0 18 16 1 0 19 14 1 0 20 19 1 0 21 20 2 0 22 20 1 0 23 21 1 0 24 22 1 0 25 22 2 0 26 25 1 0 26 23 2 0 27 24 1 0 28 25 1 0 28 27 2 0 M CHG 1 2 1 M END > (147) -10.10 $$$$ 76_1BL4_II260905082741174679531a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 8.3500 -1.5030 -6.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6830 -2.0340 -5.5400 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6890 -4.2680 -4.9700 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9720 -3.4660 -5.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4730 -3.3680 -4.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9190 -2.5120 -6.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5740 -2.2470 -6.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7140 -5.4650 -4.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4970 -5.5420 -3.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4990 -5.6120 -2.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2450 0.0230 -5.9320 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5760 0.5440 -5.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 0.4010 -4.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1310 0.9570 -3.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1950 0.2700 -4.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2680 1.1720 -2.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9980 -0.2340 -4.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0740 0.7530 -3.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 -0.1960 -4.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8650 0.7690 -2.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 0.3100 -2.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0040 -0.7780 -6.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9190 0.2210 -7.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2590 1.4450 -7.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4700 0.0040 -8.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 2.3500 -8.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3430 -1.3640 -9.4370 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 0.9750 -9.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 2.1620 -9.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5150 -0.6740 -10.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9470 0.5750 -11.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 4 3 1 0 5 2 1 0 5 3 1 0 6 4 1 0 7 2 1 0 7 6 1 0 8 3 1 0 9 8 1 0 10 9 3 0 11 1 1 0 11 12 1 1 13 11 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 15 1 0 18 16 1 0 18 15 1 0 19 17 2 0 20 18 1 0 21 20 2 0 21 19 1 0 22 17 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M CHG 1 3 1 M END > (148) -10.30 $$$$ 76_1BL4_II260905082741174679665a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 8.0560 0.5840 -6.1640 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2560 -0.3440 -6.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5150 -2.2400 -6.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2280 -1.7620 -6.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3530 -1.1280 -6.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6060 0.0690 -6.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9660 -3.6530 -6.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0720 -2.5730 -6.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1610 1.1600 -6.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8230 -1.1570 -6.0870 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4550 -1.4470 -7.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3900 -2.0510 -4.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3950 1.9150 -6.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3840 0.6930 -4.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0150 1.1170 -3.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0660 0.4660 -4.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1930 1.1800 -2.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8480 0.0260 -5.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7770 -3.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 -0.0170 -4.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 0.6970 -2.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6790 0.3150 -2.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 -0.3720 -6.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 0.8160 -7.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 1.9180 -7.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3060 0.9250 -8.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 3.0070 -7.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3670 -0.1970 -9.5100 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1520 2.0710 -9.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 3.1310 -9.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6040 0.8250 -10.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 2.0000 -10.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 4 2 1 0 5 3 1 0 6 2 2 0 6 5 1 0 7 3 1 0 8 4 1 0 9 6 1 0 10 5 1 0 10 11 1 6 12 10 1 0 1 13 1 1 14 1 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M CHG 2 8 -1 9 -1 M END > (149) -10.10 $$$$ 76_1BL4_II260905082741174679924a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 7.5960 0.7770 -4.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2170 1.1590 -3.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4090 1.1010 -2.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2370 0.6300 -3.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 0.3620 -2.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 -0.0880 -2.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -0.2750 -4.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 -0.0280 -5.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 0.4470 -4.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2610 0.7520 -6.1820 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4120 -0.2670 -6.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9990 -1.6530 -6.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0210 -3.1230 -9.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2920 -2.9790 -8.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2280 -4.1260 -7.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6720 -1.7760 -8.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5530 -3.9880 -6.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9620 -2.7130 -5.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7460 2.0510 -6.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0620 -0.2410 -6.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7860 0.9610 -7.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 2.1030 -7.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 1.0170 -8.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 3.1910 -7.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8150 -0.1820 -9.9300 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7880 2.1620 -9.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 3.2650 -9.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7300 0.8130 -11.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 2.0340 -11.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 14 13 2 0 15 14 1 0 16 14 1 0 16 12 1 0 17 15 2 0 18 17 1 0 18 12 2 0 10 19 1 1 20 8 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 1 0 26 23 2 0 27 26 1 0 27 24 2 0 28 25 1 0 29 26 1 0 29 28 2 0 M END > (150) -10.20 $$$$ 76_1BL4_II260905082741174680600a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 7.3430 0.6050 -4.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9170 1.0790 -3.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0980 1.0010 -2.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9630 0.4590 -3.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 0.1380 -2.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 -0.3880 -3.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 -0.5880 -4.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8790 -0.2810 -5.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0520 0.2420 -4.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0310 0.5520 -6.2140 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5290 1.8390 -6.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1970 -0.3700 -6.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4510 0.0670 -6.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3630 -1.7120 -6.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4060 -0.8810 -6.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3640 -2.6110 -5.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7650 -2.0110 -6.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8740 -3.9170 -5.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2270 -3.3300 -6.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2450 -4.2660 -5.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5030 -3.6960 -6.2030 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 -0.5050 -6.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 0.7550 -7.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 1.8050 -7.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 0.9390 -8.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 2.9450 -7.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1020 -0.1390 -9.7400 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9040 2.1260 -9.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1520 3.1500 -9.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2560 0.9720 -11.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 2.1370 -10.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 4 1 0 9 1 2 0 10 1 1 0 10 11 1 1 12 10 1 0 13 12 1 0 14 12 2 0 15 13 1 0 16 14 1 0 17 14 1 0 17 15 2 0 18 16 2 0 19 17 1 0 20 18 1 0 20 19 2 0 21 19 1 0 22 8 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M END > (151) -10.40 $$$$ 76_1BL4_II260905082741174681652a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 10.1120 -2.6230 -6.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0430 -2.3330 -7.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3280 -1.1900 -7.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7240 -0.3530 -6.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 -0.6780 -5.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5300 -1.8220 -5.6620 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9830 -4.1430 -6.8750 S 0 0 1 0 0 6 0 0 0 0 0 0 10.0390 -5.2170 -6.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6610 -4.0770 -8.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2190 -4.1700 -5.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6380 -4.1380 -6.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9450 0.9340 -6.1290 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8100 2.0710 -6.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2190 0.7670 -4.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7250 1.1290 -3.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9470 0.2750 -4.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8830 0.8830 -2.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8440 -0.2630 -5.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 0.3490 -3.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7430 -0.6640 -4.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 -0.0770 -2.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 -0.5800 -3.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8980 -0.3740 -6.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5990 0.8670 -7.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8020 1.8830 -7.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0900 1.1020 -8.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5390 3.0220 -7.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1030 0.1060 -9.9680 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7730 2.2870 -9.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9950 3.2620 -9.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1030 1.2310 -11.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3570 2.3480 -10.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 7 2 0 9 7 2 0 7 10 1 1 11 10 1 0 12 4 1 0 12 13 1 1 14 12 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 16 1 0 19 17 1 0 19 16 1 0 20 18 2 0 21 19 1 0 22 21 2 0 22 20 1 0 23 18 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 1 0 32 31 2 0 M END > (152) -10.00 $$$$ 76_1BL4_II260905082741174682844a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 10.5130 1.7200 -9.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7850 0.9420 -8.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8610 1.3400 -7.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0320 2.2630 -8.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4400 2.5250 -9.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1850 1.7640 -10.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1780 1.7870 -12.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0160 0.4310 -12.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7360 -0.7110 -11.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6350 0.8160 -6.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2490 0.1970 -5.9880 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2930 -1.2120 -6.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5470 0.4870 -4.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0920 1.0470 -3.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 0.2700 -4.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2150 1.1520 -2.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0290 -0.2350 -5.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0670 0.6380 -3.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 -0.3990 -4.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8820 0.4700 -2.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -0.0530 -2.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9270 -0.5900 -6.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6870 0.6130 -7.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7990 1.6230 -7.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3130 0.8140 -8.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 2.7200 -7.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4520 -0.1860 -9.5000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0360 1.9580 -9.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 2.9270 -9.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5620 0.8870 -10.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 1.9880 -10.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 5 1 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 3 1 0 11 10 1 0 11 12 1 1 13 11 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 15 1 0 18 16 1 0 18 15 1 0 19 17 2 0 20 18 1 0 21 20 2 0 21 19 1 0 22 17 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 1 0 31 30 2 0 M END > (153) -10.20 $$$$ 76_1BL4_II260905084156279021907a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 7.8220 1.6200 -3.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1990 1.1900 -2.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0080 0.8570 -3.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 0.3390 -2.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 -0.0020 -3.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 0.1380 -4.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 0.6400 -5.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9570 1.0350 -4.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1570 1.5650 -4.8720 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1970 2.0350 -3.6820 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1140 1.1730 -4.5030 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8590 2.1070 -5.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0570 0.2880 -3.6240 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8970 0.0030 -2.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0850 1.2450 -2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2160 -1.0090 -3.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5870 0.9410 -2.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2140 -0.3000 -4.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4740 -0.6760 -1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4580 -2.1860 -1.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8310 0.7710 -6.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 1.6930 -7.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4710 -0.1130 -7.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 1.3360 -8.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4060 0.2610 -8.8140 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2200 -1.3150 -7.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7560 -1.2060 -7.2340 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3820 -1.7450 -5.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3880 -1.8620 -8.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0600 0.2140 -7.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 11 12 1 6 13 11 1 0 15 14 1 0 16 14 1 0 17 15 1 0 13 17 1 1 18 16 1 0 18 13 1 0 19 14 1 0 20 19 1 0 21 7 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 24 2 0 25 23 1 0 26 23 1 0 27 26 1 0 27 28 1 1 29 27 1 0 30 27 1 0 M CHG 2 10 1 14 1 M END > (154) -10.10 $$$$ 76_1BL4_II260905084156279023170a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 7.8490 1.5450 -3.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0730 1.4000 -2.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0020 0.7890 -2.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 0.3660 -2.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 -0.2380 -3.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9840 -0.4740 -4.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1150 -0.0970 -5.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1240 0.5500 -4.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3210 1.0480 -4.7840 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0490 2.1450 -3.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9550 2.2060 -2.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4340 3.0270 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3110 3.7450 -1.9410 S 0 0 0 0 0 0 0 0 0 0 0 0 11.4750 1.6620 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6330 1.2190 -2.1050 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3090 0.6500 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1890 3.7930 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4220 3.8070 0.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4370 4.6050 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2190 -0.3260 -6.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -1.4900 -7.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3010 0.7010 -7.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3720 -1.0720 -8.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3850 0.2550 -8.7080 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 2.1410 -7.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0610 2.8880 -7.7190 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9370 4.2120 -6.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 2.0810 -7.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 3.2220 -9.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 13 11 1 0 13 12 1 0 14 12 2 0 15 11 2 0 15 14 1 0 16 14 1 0 17 12 1 0 18 17 2 0 19 17 1 0 20 7 1 0 21 20 2 0 22 20 1 0 23 21 1 0 24 23 2 0 24 22 1 0 25 22 1 0 26 25 1 0 26 27 1 1 28 26 1 0 29 26 1 0 M END > (155) -10.90 $$$$ 76_1BL4_II260905084156279034372a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 8.2400 0.6730 -3.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4380 0.8690 -2.5060 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2380 0.8100 -3.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9340 0.9410 -2.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8600 0.8050 -3.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 0.5150 -4.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2190 0.4100 -5.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3420 0.5610 -4.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6780 0.4940 -4.7390 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6630 0.7010 -3.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1320 1.9740 -2.8300 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4240 2.9610 -2.3150 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4840 3.9230 -3.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4570 1.8000 -2.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4990 3.0300 -3.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7120 0.7940 -1.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5690 2.5100 -3.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8380 3.6340 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1750 3.2100 0.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1220 4.1390 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0690 2.6570 1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3440 0.0780 -6.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3240 -1.1280 -7.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 1.0360 -7.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -0.8140 -8.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8320 0.4930 -8.8240 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4850 2.4870 -7.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1870 3.1670 -7.9900 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9180 2.4960 -7.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 4.6390 -7.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 3.1670 -9.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 6 13 12 1 0 14 11 1 0 14 12 1 0 15 11 1 0 15 13 1 0 16 14 2 0 12 17 1 6 18 12 1 0 19 18 1 0 20 19 1 0 21 19 1 0 22 7 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 25 2 0 26 24 1 0 27 24 1 0 28 27 1 0 28 29 1 1 30 28 1 0 31 28 1 0 M CHG 2 10 1 19 1 M END > (156) -11.30 $$$$ 76_1BL4_II260905084156279037936b RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 8.1950 0.8200 -3.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3760 1.1310 -2.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 0.9090 -3.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8760 1.0300 -2.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 0.7370 -3.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 0.2980 -4.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 0.1900 -5.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 0.4840 -4.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6470 0.4340 -4.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6070 0.9860 -3.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0770 2.2730 -4.0130 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0400 2.0230 -5.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7210 3.1230 -2.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5190 4.1590 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9620 4.8220 -1.9530 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5260 2.8060 -1.2740 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5250 4.2330 -3.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8210 4.5120 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 -0.2510 -6.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 -1.5040 -7.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 0.6180 -7.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 -1.2930 -8.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6670 -0.0090 -8.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7290 2.0630 -7.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4130 2.8680 -7.6040 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0420 3.4840 -6.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4100 3.9440 -8.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 1.9340 -7.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 11 12 1 6 13 11 1 0 15 14 2 0 16 13 1 0 16 14 1 0 17 13 2 0 17 15 1 0 18 14 1 0 19 7 1 0 20 19 2 0 21 19 1 0 22 20 1 0 23 22 2 0 23 21 1 0 24 21 1 0 25 24 1 0 25 26 1 1 27 25 1 0 28 25 1 0 M CHG 1 10 1 M END > (157) -10.50 $$$$ 76_1BL4_II260905084156279041006a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 5.2000 0.0950 -5.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0650 -0.3020 -4.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 -0.1880 -3.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9390 0.3240 -2.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1370 0.7660 -3.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2370 1.3080 -2.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9690 1.5080 -3.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4690 1.0890 -4.8600 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2370 0.6330 -4.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 -0.0010 -6.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2480 1.1050 -7.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3320 0.7870 -8.8120 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4700 -0.5380 -8.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4550 -1.0830 -7.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 2.5150 -7.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7770 3.1490 -7.5030 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6670 4.5160 -6.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 2.2740 -7.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 3.3940 -8.9080 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2730 2.0840 -3.6990 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3700 1.0490 -3.6160 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1710 1.1160 -4.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2180 1.2150 -2.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6360 1.5770 -5.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5470 0.4980 -4.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5820 0.5630 -2.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 1.7950 -1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3090 0.9360 -3.6600 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4280 2.3540 -3.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 1 1 0 9 8 1 0 9 5 1 0 10 1 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 10 2 0 14 13 1 0 15 11 1 0 16 15 1 0 16 17 1 1 18 16 1 0 19 16 1 0 20 7 1 0 21 20 1 6 22 21 1 0 23 21 1 0 24 22 2 0 25 22 1 0 26 23 1 0 27 23 2 0 28 26 1 0 28 25 1 0 28 29 1 6 M CHG 1 20 1 M END > (158) -11.10 $$$$ 76_1BL4_II260905084156279044725a RDKit 3D 27 31 0 0 0 0 0 0 0 0999 V2000 5.1500 0.2010 -5.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9420 0.2090 -4.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 0.5910 -3.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 0.9240 -2.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2100 0.9150 -3.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4190 1.1370 -2.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2030 1.0270 -3.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5850 0.6630 -4.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2790 0.5850 -4.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2510 -0.1860 -6.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 0.7400 -7.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4240 0.1620 -8.7030 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3710 -1.1450 -8.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2650 -1.4210 -7.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4670 2.1880 -7.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 2.9800 -7.4080 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8920 2.1050 -7.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 3.8020 -8.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1330 3.9430 -6.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5320 1.1720 -3.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2570 2.1110 -4.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4390 2.7440 -3.6150 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0290 3.8170 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1860 1.7080 -2.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0050 3.6730 -1.4650 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7380 2.3710 -1.6110 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8370 2.5880 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 1 1 0 9 8 1 0 9 5 1 0 10 1 1 0 11 10 1 0 12 11 1 0 13 12 2 0 14 13 1 0 14 10 2 0 15 11 1 0 16 15 1 0 16 17 1 1 18 16 1 0 19 16 1 0 20 7 1 0 21 20 1 0 22 21 1 1 23 22 1 0 24 22 1 0 25 23 1 6 26 25 1 0 26 24 1 0 26 27 1 1 27 25 1 0 M CHG 1 24 1 M END > (159) -10.20 $$$$ 76_1BL4_II260905084156279048921a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 9.4330 0.9560 -3.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9380 2.1480 -4.1720 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0700 1.6360 -5.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3770 3.2620 -3.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8030 3.6710 -3.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2370 4.4900 -4.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9240 3.3940 -2.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5590 4.6880 -4.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9760 4.0500 -3.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0190 2.6030 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3450 3.2660 -0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0160 0.7940 -3.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1780 1.0550 -2.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4950 0.4060 -4.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.8180 -3.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1540 0.4200 -4.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 0.9000 -2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 0.1140 -5.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 0.5950 -3.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 0.1830 -4.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 -0.3030 -6.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1670 -1.5470 -7.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5120 0.5850 -7.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -1.3110 -8.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6060 -0.0210 -8.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6400 2.0290 -7.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3400 2.8360 -7.7410 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0890 1.9610 -7.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 4.0340 -6.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3590 3.3370 -9.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 6 4 2 1 0 5 4 1 0 6 5 1 0 7 5 2 0 8 6 1 0 9 8 2 0 9 7 1 0 10 7 1 0 11 10 1 0 12 1 1 0 13 12 1 0 14 12 2 0 15 13 2 0 16 15 1 0 16 14 1 0 17 15 1 0 18 16 1 0 19 17 2 0 20 19 1 0 20 18 2 0 21 18 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 24 2 0 25 23 1 0 26 23 1 0 27 26 1 0 27 28 1 6 29 27 1 0 30 27 1 0 M CHG 1 1 1 M END > (160) -10.30 $$$$ 76_1BL4_II260905084156279051420a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 7.9440 1.4930 -3.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2530 1.1600 -2.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1500 0.6400 -3.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9780 0.1160 -2.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -0.3760 -3.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0880 -0.3910 -4.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1800 0.1250 -5.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2140 0.6350 -4.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4120 1.1900 -4.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2160 2.1560 -3.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2540 1.6100 -4.5230 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1010 2.8570 -5.7510 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2330 1.6960 -6.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1600 3.4060 -4.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2140 2.2740 -5.0770 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8250 2.5950 -5.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6860 1.4090 -3.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3490 3.7450 -6.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9420 5.1130 -6.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2730 0.0860 -6.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 -0.9640 -7.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 1.2290 -7.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4930 -0.3650 -8.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5120 0.9650 -8.7480 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1510 2.6150 -7.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 3.2630 -7.3240 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6180 2.2900 -7.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5630 4.5500 -6.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 3.6330 -8.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 1 13 12 1 0 14 12 1 0 15 13 1 6 15 14 1 0 16 11 1 0 16 15 1 0 17 11 1 0 17 15 1 0 18 12 1 0 19 18 1 0 20 7 1 0 21 20 2 0 22 20 1 0 23 21 1 0 24 22 1 0 24 23 2 0 25 22 1 0 26 25 1 0 26 27 1 6 28 26 1 0 29 26 1 0 M CHG 2 10 1 12 1 M END > (161) -10.50 $$$$ 76_1BL4_II260905084156279056057a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 8.2240 0.8370 -3.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.9370 -2.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 0.5330 -3.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9580 0.4300 -2.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9290 0.0170 -3.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1080 -0.3400 -4.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3370 -0.2800 -5.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4110 0.1680 -4.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7250 0.3710 -4.7710 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6180 1.1470 -3.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8950 2.6090 -3.7690 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8050 2.7740 -4.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4880 3.1310 -2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6360 4.1360 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3690 4.4280 -1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9560 4.6560 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7310 4.4760 -1.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1300 4.8560 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1840 4.7310 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4760 -0.6230 -6.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9600 -1.7620 -7.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1610 0.2450 -7.6300 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8730 -1.5070 -8.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3800 -0.2970 -8.8490 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 1.6020 -7.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 2.6940 -8.2320 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4300 2.7520 -9.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1370 4.0560 -7.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8920 2.4640 -7.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 11 12 1 6 13 11 1 0 14 13 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 16 1 0 19 18 2 0 19 17 1 0 20 7 1 0 21 20 2 0 22 20 1 0 23 21 1 0 24 22 1 0 24 23 2 0 25 22 1 0 26 25 1 0 26 27 1 6 28 26 1 0 29 26 1 0 M CHG 1 10 1 M END > (162) -10.10 $$$$ 76_1BL4_II260905084156279057516a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 8.0510 1.3410 -3.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2710 1.2200 -2.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1430 0.7510 -3.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9180 0.3980 -2.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 -0.0610 -3.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 -0.2050 -4.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 0.1050 -5.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2410 0.5950 -4.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4840 0.9880 -4.9270 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3010 1.7910 -3.5980 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0500 1.4420 -2.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4700 2.0170 -2.4330 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4510 1.8910 -0.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4390 1.2280 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1190 3.2280 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2590 4.3440 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5460 3.3610 -1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8450 5.5900 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1310 4.5860 -2.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2880 5.7110 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6030 1.6660 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2590 -0.0150 -6.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3650 -1.1180 -7.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 1.0770 -7.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 -0.6050 -8.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3060 0.7250 -8.8970 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 2.4970 -7.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 3.1890 -7.5600 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8270 4.5280 -6.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 2.3550 -7.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 3.5110 -8.9540 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 1 14 13 1 0 14 12 1 0 15 13 1 0 16 15 1 0 17 15 2 0 17 12 1 0 18 16 2 0 19 17 1 0 20 19 2 0 20 18 1 0 21 13 1 0 22 7 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 25 2 0 26 24 1 0 27 24 1 0 28 27 1 0 28 29 1 1 30 28 1 0 31 28 1 0 M END > (163) -12.00 $$$$ 76_1BL4_II260905084156279061544a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 8.0770 1.4950 -3.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3130 1.2490 -2.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1970 0.7830 -3.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 0.3550 -2.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9710 -0.0700 -3.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0870 -0.1100 -4.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 0.2720 -5.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2950 0.7330 -4.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5260 1.1940 -4.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2950 2.0070 -3.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2080 1.3480 -2.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2350 2.2770 -1.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3080 2.7400 -2.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1160 3.5520 -1.9840 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5270 3.6200 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3550 2.8480 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6490 2.4650 -4.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8630 3.3290 -5.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3180 0.2370 -6.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5140 -0.8040 -7.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 1.3720 -7.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4950 -0.2140 -8.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 1.1040 -8.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 2.7600 -7.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6690 3.3730 -7.4610 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5250 4.7310 -6.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 2.4790 -7.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 3.6300 -8.8710 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 12 2 0 17 13 1 0 18 17 1 0 19 7 1 0 20 19 2 0 21 19 1 0 22 20 1 0 23 21 1 0 23 22 2 0 24 21 1 0 25 24 1 0 25 26 1 1 27 25 1 0 28 25 1 0 M END > (164) -10.80 $$$$ 76_1BL4_II260905084156279071119a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 8.1880 0.9150 -3.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3190 0.9510 -2.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 0.5750 -3.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8860 0.3990 -2.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 -0.0010 -3.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 -0.2600 -4.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3130 -0.1170 -5.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 0.3180 -4.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6660 0.5600 -4.7460 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4790 1.2310 -3.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2560 1.7520 -4.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6800 3.1890 -4.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0880 3.2770 -3.6000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8890 1.9780 -3.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0030 3.6990 -2.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9110 3.4490 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8420 4.8370 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0060 2.7570 -1.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8980 4.9760 -1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8860 2.7440 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8560 6.1960 -2.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4950 -0.3520 -6.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4700 -1.5120 -7.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7090 0.6670 -7.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7510 -1.1060 -8.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 0.2100 -8.8140 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8030 2.0960 -7.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 2.8430 -7.1350 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3660 4.1340 -7.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 1.9500 -7.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.2030 -5.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 14 1 1 15 13 1 0 17 16 1 0 18 16 2 0 18 15 1 0 19 17 2 0 19 15 1 0 20 16 1 0 21 19 1 0 22 7 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 25 2 0 26 24 1 0 27 24 1 0 28 27 1 0 28 29 1 6 30 28 1 0 31 28 1 0 M END > (165) -11.60 $$$$