furosemide Caco-2 3D 32 33 0 0 0 0 0 0 0 0 1 V2000 -0.8380 1.3560 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 0.2450 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 1.1540 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8750 1.9910 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 2.6500 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -1.0510 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 -1.9260 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 0.4300 0.9800 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 1.3530 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 -0.1330 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 3.7370 0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 4.5640 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 2.8290 -0.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 -1.2440 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -0.5220 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 -1.5360 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 -0.1690 2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5490 -0.3350 -0.1740 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 -2.8810 0.4310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4200 -0.5360 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7820 -1.3620 -1.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3310 -2.0440 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2540 -0.8860 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1520 0.9420 -0.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1720 -0.9010 0.9930 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4240 -1.2550 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 -1.8490 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5910 0.0390 0.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6920 -1.0600 -1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 -1.4670 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3780 -0.2410 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3950 0.1080 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 10 2 0 0 0 0 5 11 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 18 24 2 0 0 0 0 18 25 2 0 0 0 0 20 26 2 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > furosemide > -6.5 > -1.21 > 3.77187 > 125.96 > 0.212121 $$$$ guanabenz Caco-2 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 -1.1660 -0.2740 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 1.1220 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 -1.1750 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 -0.7960 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2110 -1.6100 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6960 1.5990 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 2.6610 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 2.3080 -0.7910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -0.6810 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3080 -1.3640 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 -2.9200 -0.0330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 -0.2870 -0.1660 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7320 0.7010 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7070 1.0730 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 -0.7310 -0.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 -1.5810 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 -0.1060 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 1.0430 0.8740 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 1.5060 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1280 1.5190 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 -0.6370 -0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 -1.3700 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 8 1 0 0 0 0 2 6 1 0 0 0 0 3 11 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 12 2 0 0 0 0 6 13 2 0 0 0 0 6 7 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 M END > guanabenz > -4.5 > 1.67 > 3.00601 > 75.04 > 0.181818 $$$$ fleroxacin Caco-2 3D 44 46 0 0 0 0 0 0 0 0 1 V2000 -1.8210 0.0710 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 -1.2220 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 1.0890 0.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 0.3160 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 -1.5460 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 -2.1700 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -3.1340 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0960 0.7480 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8400 1.5030 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 2.5360 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 2.9720 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4450 3.0990 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 -0.6380 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 1.3620 1.4730 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5390 -0.4890 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8700 -2.6970 -0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 -1.8670 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 2.7720 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 2.3000 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 2.3530 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 -0.3840 0.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9740 -0.7240 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 -2.7050 -0.6710 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 4.1000 -1.2490 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 0.9450 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4700 1.4080 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 1.5770 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 -1.3650 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 -2.3500 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 -1.0130 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4400 -1.9980 -0.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3940 -2.0460 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8140 0.1740 -0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 0.9040 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 1.8340 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 0.8250 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -1.4850 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 -1.6530 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9090 -2.3360 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1860 -0.2490 -0.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 -0.2120 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3030 -0.2100 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 -1.0830 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6530 0.6880 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 2 6 2 0 0 0 0 2 5 1 0 0 0 0 3 10 1 0 0 0 0 3 8 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 21 25 1 0 0 0 0 21 28 1 0 0 0 0 22 31 1 0 0 0 0 22 33 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 34 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 37 1 0 0 0 0 31 32 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 40 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 M END > fleroxacin > -4.81 > -0.29 > 3.93444 > 63.28 > 0.130435 $$$$ mibefradil Caco-2 3D 74 77 0 0 1 0 0 0 0 0 1 V2000 -2.2760 -0.1920 0.2480 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0210 0.8320 -0.6760 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3460 0.2750 1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 1.2350 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 -0.4420 2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 -0.3380 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 -0.9040 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3350 -0.9680 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 -1.5390 0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2640 1.5020 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 0.4130 -2.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4440 1.3290 -2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7540 0.5230 2.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 -0.4130 2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6560 1.1060 3.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 0.9370 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 1.6450 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 1.4150 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8670 -2.0350 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 1.2910 1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0030 2.4450 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6810 2.7630 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 -0.1360 -2.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 -1.1790 -2.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 -0.0910 -3.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 0.4660 -2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4180 -0.5210 -2.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6320 -0.5360 -3.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1850 -1.5390 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3130 -0.1730 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 0.6140 -0.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 -3.3460 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -3.4870 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6000 -3.2960 2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9380 -1.4740 0.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8330 1.8410 1.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1350 1.6330 2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1820 3.0140 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7460 3.7110 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 1.8370 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 2.1390 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 2.6540 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 0.2230 -1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -0.0350 -1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -0.6620 -1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 1.0380 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 -4.4130 0.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6200 2.6800 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8610 1.6190 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 2.5120 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 1.5140 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 -5.6550 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0470 -5.6400 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4160 -6.4400 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 -5.8730 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7390 3.2030 1.4710 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3450 0.4090 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0260 0.5210 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 -0.5070 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8440 0.2610 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5550 -0.4820 -0.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1080 -1.0670 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7220 0.9760 1.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9270 -0.3030 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9880 0.6330 1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0700 -0.8030 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9800 -1.5040 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2780 1.0390 1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3800 1.7430 2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3320 -0.3700 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2270 -0.7400 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4330 0.5480 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4060 0.8820 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3460 1.6810 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 74 1 0 0 0 0 2 11 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 10 20 2 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 23 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 19 32 1 0 0 0 0 19 35 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 38 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 31 43 1 0 0 0 0 31 40 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 47 1 0 0 0 0 36 37 1 0 0 0 0 36 48 2 0 0 0 0 38 39 1 0 0 0 0 38 48 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 49 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 43 44 1 0 0 0 0 47 52 1 0 0 0 0 48 56 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 57 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 52 53 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 57 60 1 0 0 0 0 60 61 1 0 0 0 0 60 63 2 0 0 0 0 61 62 1 0 0 0 0 61 64 1 0 0 0 0 63 65 1 0 0 0 0 64 66 2 0 0 0 0 64 65 1 0 0 0 0 65 68 2 0 0 0 0 66 67 1 0 0 0 0 66 70 1 0 0 0 0 68 69 1 0 0 0 0 68 72 1 0 0 0 0 70 71 1 0 0 0 0 70 72 2 0 0 0 0 72 73 1 0 0 0 0 M END > mibefradil > -4.87 > 3.66 > 5.90811 > 51.9 > 0.207792 $$$$ verapamil Caco-2 3D 71 72 0 0 1 0 0 0 0 0 1 V2000 -2.4890 -0.9710 -1.0400 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6990 -0.1150 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 -2.0480 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0890 -2.5040 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 -1.5860 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 -0.0620 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 -0.6760 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 -1.7160 -2.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 0.2620 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 -0.0400 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6230 0.4140 -1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 0.2280 -2.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -3.2590 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3910 -4.0020 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 -3.7400 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 0.7510 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 1.4710 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 0.1150 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 1.3010 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 0.9680 -2.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 1.7000 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 1.5010 -2.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 0.4880 -3.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 -2.3720 -3.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9100 1.0820 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6700 1.2450 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3780 1.6280 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 -3.0030 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 -3.9550 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 -2.4760 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7830 1.6010 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9960 1.4660 2.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7950 -2.2030 0.7920 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8030 2.4200 0.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5620 0.3800 3.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9320 -0.5100 3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6510 0.6720 4.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5600 0.1440 2.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1990 -1.8070 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -1.2960 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -2.6890 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -3.0130 2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 -3.9030 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 -2.4260 2.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -3.3100 2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4320 3.7500 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2100 4.4220 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4900 4.0260 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3450 3.8850 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 -0.8070 1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 -1.3120 2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 -0.0320 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0290 -0.1300 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 1.0000 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 1.4030 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2700 -0.6130 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3210 -1.4680 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 1.6140 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4540 0.0320 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -0.3160 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4040 1.1310 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1490 2.7760 -0.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5570 1.7910 -0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8190 2.4300 -2.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 1.9950 -2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 3.3420 -2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 1.7360 -2.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2840 0.9530 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1650 1.4990 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6220 0.0390 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6850 0.6980 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 11 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 16 1 0 0 0 0 8 24 3 0 0 0 0 9 10 1 0 0 0 0 9 25 2 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 26 27 1 0 0 0 0 26 31 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 33 42 1 0 0 0 0 33 39 1 0 0 0 0 34 46 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 50 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 42 43 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 46 47 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 56 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 58 2 0 0 0 0 56 57 1 0 0 0 0 56 59 1 0 0 0 0 58 61 1 0 0 0 0 58 62 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 61 63 1 0 0 0 0 62 64 1 0 0 0 0 63 68 1 0 0 0 0 64 66 1 0 0 0 0 64 67 1 0 0 0 0 64 65 1 0 0 0 0 68 70 1 0 0 0 0 68 71 1 0 0 0 0 68 69 1 0 0 0 0 M END > verapamil > -4.58 > 2.07 > 5.14284 > 61.58 > 0.291667 $$$$ guanoxan Caco-2 3D 28 29 0 0 1 0 0 0 0 0 1 V2000 3.1880 1.8460 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 2.8380 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8570 0.8160 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 1.0080 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 -0.4630 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 -1.2480 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0440 -0.7250 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 0.2890 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 1.5750 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 2.3640 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 -1.9530 -0.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 -2.2100 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 -2.4140 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 -3.0920 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 -1.0200 0.7600 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2460 0.0840 1.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 -0.6730 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 -0.4540 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 -1.5320 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0150 0.5320 -0.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 1.3010 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 0.5120 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0280 1.6730 0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0280 1.7260 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 2.5580 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0940 -0.6380 -0.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 -1.4120 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -1.2880 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 28 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 M END > guanoxan > -4.71 > -0.83 > 2.93436 > 84.07 > 0.137931 $$$$ saquinavir Caco-2 3D 99103 0 0 1 0 0 0 0 0 1 V2000 -3.0830 0.9320 -0.8100 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 2.1380 0.0640 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1710 1.4130 -2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 0.5710 -2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1930 1.7800 -2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 0.0830 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 0.7010 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -0.4220 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3430 2.8970 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1270 3.9520 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9910 2.5540 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 1.8580 1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1580 2.5850 -2.4130 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0150 -1.0750 0.2910 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1360 2.7660 -1.2510 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4380 2.3860 1.9350 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 2.8440 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 1.2550 2.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9280 2.4960 -3.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2300 2.2980 -4.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4080 3.4580 -3.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 -1.7990 0.5310 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9910 -1.9610 -0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 -2.3130 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1770 1.6330 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8720 1.7980 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6970 0.6630 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 2.5690 3.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0110 1.4050 -3.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5530 0.4180 -3.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5740 1.4380 -4.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 -3.0890 1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 -2.8450 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -3.4020 1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -0.8990 1.2970 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 -0.3720 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9730 1.6200 -2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4930 2.5730 -2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7070 0.8120 -2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 3.3020 3.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 2.7180 2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 4.2750 2.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 3.4490 4.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 1.2310 4.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 1.4210 5.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 0.6310 4.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 0.6650 3.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 3.4440 4.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 3.6540 5.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 4.3900 3.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9860 2.9400 4.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 -4.2870 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 -0.6560 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 -4.9500 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0860 -4.6050 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -4.7680 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 -4.2900 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 -1.3730 0.1230 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0300 0.1630 1.9400 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 -6.0660 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 -6.5650 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 -5.8870 -1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 -6.2510 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -0.6860 -0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 -0.2670 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -2.8620 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 -2.9900 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 -3.3930 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 -6.5350 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8610 -7.3970 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6560 -0.6250 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -3.5330 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8670 -0.0070 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5670 -1.1060 1.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8010 -3.6960 -0.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1230 -3.3700 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4470 -4.1390 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 -3.9080 -1.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0090 0.4780 -0.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9460 0.0910 1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8710 -0.2850 2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1490 1.0590 -1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1480 0.6900 0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9750 0.7680 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2540 1.1810 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2410 1.5410 -2.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4020 1.4480 -3.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4440 1.7820 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2960 1.8760 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4300 2.1460 -3.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4990 2.5160 -4.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5300 2.2660 -2.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4420 2.7290 -2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 2.7990 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 3.4950 -2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6810 3.7010 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8310 -1.3100 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 -0.7260 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 -2.0370 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 94 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 95 1 0 0 0 0 13 19 1 0 0 0 0 13 15 1 0 0 0 0 14 98 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 96 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 22 99 1 0 0 0 0 22 32 1 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 25 37 1 0 0 0 0 28 40 1 0 0 0 0 28 44 1 0 0 0 0 28 48 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 29 37 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 52 1 0 0 0 0 35 36 1 0 0 0 0 35 53 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 45 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 48 49 1 0 0 0 0 52 54 2 0 0 0 0 52 56 1 0 0 0 0 53 58 1 0 0 0 0 53 59 2 0 0 0 0 54 55 1 0 0 0 0 54 60 1 0 0 0 0 56 57 1 0 0 0 0 56 62 2 0 0 0 0 58 97 1 0 0 0 0 58 66 1 0 0 0 0 58 64 1 0 0 0 0 60 61 1 0 0 0 0 60 69 2 0 0 0 0 62 63 1 0 0 0 0 62 69 1 0 0 0 0 64 65 1 0 0 0 0 64 71 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 66 72 1 0 0 0 0 69 70 1 0 0 0 0 71 73 1 0 0 0 0 71 74 2 0 0 0 0 72 75 1 0 0 0 0 72 78 2 0 0 0 0 73 80 1 0 0 0 0 73 79 2 0 0 0 0 75 77 1 0 0 0 0 75 76 1 0 0 0 0 79 82 1 0 0 0 0 80 81 1 0 0 0 0 80 83 2 0 0 0 0 82 86 2 0 0 0 0 82 85 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 85 88 2 0 0 0 0 86 87 1 0 0 0 0 86 90 1 0 0 0 0 88 89 1 0 0 0 0 88 92 1 0 0 0 0 90 91 1 0 0 0 0 90 92 2 0 0 0 0 92 93 1 0 0 0 0 M END > saquinavir > -6.26 > 3 > 5.57686 > 130.93 > 0.203883 $$$$ lidocaine Caco-2 3D 39 39 0 0 0 0 0 0 0 0 1 V2000 -2.0390 -0.0490 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 -0.2110 0.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 0.5430 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 1.2670 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9360 -1.1500 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1550 -1.1990 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9380 1.4800 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3370 2.4830 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 2.4700 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 2.5150 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 3.3920 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 2.3970 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3080 -0.9180 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9930 -1.7510 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 -2.5650 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 -3.1520 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 -2.5720 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 -3.0380 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 -1.3680 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 -1.6890 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -2.1640 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -1.9430 -1.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8070 0.3900 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8630 0.5580 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4010 -0.1170 0.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6700 -0.3980 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 -1.1840 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 -0.7320 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 0.2600 -1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1860 -0.5750 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 1.0930 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 0.8520 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 1.1060 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 1.6950 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3130 0.6500 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5260 0.7980 -1.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 1.4900 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 1.3420 -2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 -0.0060 -2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 4 9 1 0 0 0 0 4 7 1 0 0 0 0 5 15 1 0 0 0 0 5 13 2 0 0 0 0 6 19 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 23 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 36 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 M END > lidocaine > -4.21 > 1.63 > 3.23241 > 24.46 > 0.25641 $$$$ Enalapril Caco-2 3D 55 56 0 0 1 0 0 0 0 0 1 V2000 -3.3030 1.0290 -0.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3080 1.8490 0.2790 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2750 0.4310 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 0.9990 -1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9960 0.0310 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 1.2000 -2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3600 2.1870 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8050 3.1700 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1380 1.4220 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9590 1.1460 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 -0.4710 -0.5500 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0930 0.5740 1.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5790 2.1120 -2.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2200 1.8960 -2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0490 3.0530 -2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3310 1.8770 2.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7410 1.3480 3.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1540 -0.0680 1.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 -0.3260 0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 -0.6880 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 -1.9180 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 -2.5150 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 -2.3660 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 -1.9250 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -0.9050 -0.7880 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4760 -0.3670 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 -0.8380 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 -0.6210 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -2.4300 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 1.1520 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 1.4000 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 1.6470 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 -3.0350 0.4430 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 -3.0840 -1.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9340 1.7040 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 -4.4460 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -4.8640 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 -4.8560 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 1.9030 -0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 1.6880 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 1.9740 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 1.8180 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -4.8260 2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 -5.9120 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 -4.4350 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 -4.4070 2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2160 2.3780 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 2.5330 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 2.4420 1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 2.6450 2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4550 2.6430 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4240 2.9990 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 -0.5770 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 2.7700 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -0.1400 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 54 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 10 16 1 0 0 0 0 10 18 2 0 0 0 0 11 55 1 0 0 0 0 11 21 1 0 0 0 0 11 19 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 53 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 29 34 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 35 1 0 0 0 0 33 36 1 0 0 0 0 35 39 2 0 0 0 0 35 41 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 43 1 0 0 0 0 39 40 1 0 0 0 0 39 47 1 0 0 0 0 41 42 1 0 0 0 0 41 49 2 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 43 44 1 0 0 0 0 47 48 1 0 0 0 0 47 51 2 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 M END > enalapril > -5.64 > -0.9 > 4.47575 > 91.59 > 0.25 $$$$ theophylline Caco-2 3D 21 22 0 0 0 0 0 0 0 0 1 V2000 1.0620 1.0990 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 -0.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 1.7690 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 1.5490 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 -1.0820 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4010 -0.6330 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 -1.5650 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 0.9660 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 2.9920 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 0.4750 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2440 0.4900 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 -0.4410 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -2.5530 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5950 -2.9600 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3430 -2.9370 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -2.8920 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 1.6480 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 0.9550 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 2.2640 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 2.2890 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -1.1180 -0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 13 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 8 17 1 0 0 0 0 8 12 1 0 0 0 0 10 11 1 0 0 0 0 12 21 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > theophylline > -4.35 > -0.02 > 2.36196 > 61.59 > 0.0909091 $$$$ Cyclosporine Caco-2 3D 196196 0 0 1 0 0 0 0 0 1 V2000 -4.8410 -2.6150 0.9030 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9490 -1.1660 1.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8670 -2.8800 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2000 -3.3620 0.8210 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5040 -0.2920 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 -0.7000 2.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0170 -0.4010 3.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6430 -1.4630 2.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 0.1440 2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0370 -3.9910 -0.9920 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8300 -4.5830 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9290 -2.1050 -0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1470 -3.2200 2.0360 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9010 -3.1140 -0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3160 -3.2830 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5230 1.2110 0.6570 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9630 -0.6470 -0.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1170 -4.4670 -2.0270 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4030 -3.5410 3.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7050 -2.7410 3.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8370 -4.4630 3.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8790 -1.8680 2.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7340 -1.9300 2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2190 -1.0810 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2600 -1.6080 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2760 1.8940 0.2570 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7610 2.0050 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7380 2.9670 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7730 -4.9020 -1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 -3.4100 -3.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 -3.8270 -3.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -2.5450 -2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3400 -3.6900 4.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0520 -3.0380 4.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 2.8960 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 1.4090 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 1.9830 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 0.3880 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3860 1.3980 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0750 1.3360 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9050 2.0210 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2450 0.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0480 1.0900 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8220 2.3280 -1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7440 2.8690 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9900 2.9690 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8100 1.4210 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -5.4880 -2.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 -4.7030 -0.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3150 -2.9440 -3.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1470 -2.2760 -4.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8920 -3.8050 -4.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8820 -2.4060 -2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2050 -4.6630 5.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4550 -5.2810 5.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 3.7970 0.5550 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2800 3.1610 2.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -5.7250 -1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 -6.5230 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 -6.0850 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 -5.9060 -3.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 -6.8460 -3.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 -6.0750 -3.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 -5.1490 -4.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0830 -4.7350 6.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1120 -4.4830 6.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0600 -5.7470 6.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7210 -4.0400 7.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3410 3.0770 0.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1480 4.6370 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3210 4.0180 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 5.3920 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -4.4170 -1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 3.5250 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 1.7850 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 1.7270 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 0.9610 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 1.6440 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4460 5.4180 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2580 4.7340 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 -4.3350 -2.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 -3.4730 -0.9160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 5.0280 -0.5000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6360 2.7390 -0.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 6.4140 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4270 7.0690 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1790 7.0220 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 5.8920 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8640 6.1910 -1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8000 6.7190 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0950 6.9140 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0110 5.4990 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 -3.1530 -2.0320 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0860 -5.4600 -2.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -5.1990 -3.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2980 -6.2840 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 -5.7920 -3.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 5.3060 0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 5.3830 -2.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8870 4.7090 -2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 5.1350 -2.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -2.9380 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 -1.8840 -2.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 -1.0260 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.8070 -2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 5.1090 1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5200 5.5970 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 6.0860 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 4.6690 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 6.2790 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 6.8070 -2.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3920 7.1040 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 -3.7370 -0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 -4.4080 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1270 -2.0790 0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 -1.7320 -4.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 -1.8480 -4.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 5.1220 2.0190 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6060 4.8900 2.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 6.7980 -3.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 6.5040 -4.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 7.7920 -3.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 6.0960 -3.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 7.9100 -2.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 7.7010 -3.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 8.8610 -2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 8.0000 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1550 -3.6910 1.3360 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4000 -2.7530 -5.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 -2.5110 -6.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -2.7400 -4.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 -3.7510 -4.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 -0.3160 -4.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 0.4320 -4.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 -0.1640 -4.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 -0.1840 -5.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 4.1660 1.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 4.5550 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 4.8670 3.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 5.6650 4.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 3.9120 3.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 4.8610 3.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6130 -2.2800 1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2200 -4.7830 1.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0760 -4.6380 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6420 2.8490 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6810 -1.6840 1.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9740 -1.7270 2.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6550 -6.1790 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 -6.2670 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4150 -6.9320 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7900 -6.3760 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7050 -4.7580 3.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4280 -5.5570 3.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1920 -3.8100 3.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8630 -4.8990 3.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 2.0810 0.3460 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7060 2.2630 1.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1900 -0.4100 1.6950 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3970 -2.1940 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2430 -2.8050 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7720 -2.7730 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7800 -1.3680 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.1080 1.1280 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 0.6710 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 1.3690 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5630 0.8660 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 2.0970 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 0.6340 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6170 0.7200 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7320 -0.4390 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1970 -0.2860 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0110 -1.4330 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2750 1.2090 -0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3240 0.5600 2.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8200 0.4380 3.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8090 0.2430 3.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2290 0.9120 3.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3590 0.3650 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9250 -0.7840 3.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1770 2.0190 2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7250 2.6700 3.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5780 2.1450 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1290 2.3150 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3380 -3.0920 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9570 -4.4250 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9170 -3.9820 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6370 1.2530 1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5950 -5.3490 -2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 4.4950 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 5.6220 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 -3.3210 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 6.1180 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 -3.9460 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3020 2.7910 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8480 -0.2600 2.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 1185 1 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 5 1 0 0 0 0 3 10 1 0 0 0 0 3 12 2 0 0 0 0 4186 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 16 1 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 13187 1 0 0 0 0 13 22 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 16188 1 0 0 0 0 16 27 1 0 0 0 0 16 26 1 0 0 0 0 18189 1 0 0 0 0 18 30 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 36 1 0 0 0 0 26 35 1 0 0 0 0 27 28 1 0 0 0 0 27 40 1 0 0 0 0 27 44 1 0 0 0 0 29 48 1 0 0 0 0 29 49 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 50 1 0 0 0 0 33 34 1 0 0 0 0 33 54 2 0 0 0 0 35 56 1 0 0 0 0 35 57 2 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 45 1 0 0 0 0 48 61 1 0 0 0 0 48 58 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 50 51 1 0 0 0 0 54 55 1 0 0 0 0 54 65 1 0 0 0 0 56190 1 0 0 0 0 56 70 1 0 0 0 0 56 69 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 58 73 1 0 0 0 0 61 63 1 0 0 0 0 61 64 1 0 0 0 0 61 62 1 0 0 0 0 65 67 1 0 0 0 0 65 68 1 0 0 0 0 65 66 1 0 0 0 0 69 75 1 0 0 0 0 69 74 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 70 79 1 0 0 0 0 73 81 1 0 0 0 0 73 82 2 0 0 0 0 74 83 1 0 0 0 0 74 84 2 0 0 0 0 75 77 1 0 0 0 0 75 78 1 0 0 0 0 75 76 1 0 0 0 0 79 80 1 0 0 0 0 79 85 1 0 0 0 0 79 89 1 0 0 0 0 81 94 1 0 0 0 0 81 93 1 0 0 0 0 83191 1 0 0 0 0 83 99 1 0 0 0 0 83 98 1 0 0 0 0 85 87 1 0 0 0 0 85 88 1 0 0 0 0 85 86 1 0 0 0 0 89 91 1 0 0 0 0 89 92 1 0 0 0 0 89 90 1 0 0 0 0 93192 1 0 0 0 0 93103 1 0 0 0 0 93102 1 0 0 0 0 94 96 1 0 0 0 0 94 97 1 0 0 0 0 94 95 1 0 0 0 0 98107 1 0 0 0 0 98106 1 0 0 0 0 99100 1 0 0 0 0 99101 1 0 0 0 0 99111 1 0 0 0 0 102113 1 0 0 0 0 102115 2 0 0 0 0 103104 1 0 0 0 0 103105 1 0 0 0 0 103116 1 0 0 0 0 106118 1 0 0 0 0 106119 2 0 0 0 0 107109 1 0 0 0 0 107110 1 0 0 0 0 107108 1 0 0 0 0 111112 1 0 0 0 0 111120 1 0 0 0 0 111124 1 0 0 0 0 113114 1 0 0 0 0 113128 1 0 0 0 0 116117 1 0 0 0 0 116129 1 0 0 0 0 116133 1 0 0 0 0 118193 1 0 0 0 0 118139 1 0 0 0 0 118137 1 0 0 0 0 120122 1 0 0 0 0 120123 1 0 0 0 0 120121 1 0 0 0 0 124126 1 0 0 0 0 124127 1 0 0 0 0 124125 1 0 0 0 0 128194 1 0 0 0 0 128144 1 0 0 0 0 128143 1 0 0 0 0 129131 1 0 0 0 0 129132 1 0 0 0 0 129130 1 0 0 0 0 133135 1 0 0 0 0 133136 1 0 0 0 0 133134 1 0 0 0 0 137138 1 0 0 0 0 137146 1 0 0 0 0 139141 1 0 0 0 0 139142 1 0 0 0 0 139140 1 0 0 0 0 143147 1 0 0 0 0 143148 2 0 0 0 0 144145 1 0 0 0 0 144149 1 0 0 0 0 144153 1 0 0 0 0 146157 1 0 0 0 0 146158 2 0 0 0 0 147160 1 0 0 0 0 147159 1 0 0 0 0 149151 1 0 0 0 0 149152 1 0 0 0 0 149150 1 0 0 0 0 153155 1 0 0 0 0 153156 1 0 0 0 0 153154 1 0 0 0 0 157195 1 0 0 0 0 157166 1 0 0 0 0 157164 1 0 0 0 0 159196 1 0 0 0 0 159171 1 0 0 0 0 159170 1 0 0 0 0 160162 1 0 0 0 0 160163 1 0 0 0 0 160161 1 0 0 0 0 164165 1 0 0 0 0 164170 1 0 0 0 0 166168 1 0 0 0 0 166169 1 0 0 0 0 166167 1 0 0 0 0 170174 2 0 0 0 0 171172 1 0 0 0 0 171173 1 0 0 0 0 171175 1 0 0 0 0 175176 1 0 0 0 0 175177 1 0 0 0 0 175181 1 0 0 0 0 177179 1 0 0 0 0 177180 1 0 0 0 0 177178 1 0 0 0 0 181183 1 0 0 0 0 181184 1 0 0 0 0 181182 1 0 0 0 0 M END > cyclosporine > -6.05 > 2.31 > 6.55055 > 181.48 > 0.204082 $$$$ antipyrine Caco-2 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 14.3860 -12.4320 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9060 -12.4390 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2840 -11.3180 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2080 -13.5970 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1840 -13.7200 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1970 -11.3090 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6160 -11.8530 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0010 -9.8620 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6100 -13.1890 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8150 -14.7680 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8520 -13.7440 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7420 -11.3300 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8550 -11.0110 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0960 -12.4920 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6960 -14.5790 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6750 -10.4300 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8630 -9.3550 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4730 -9.6210 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4770 -9.6280 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4080 -13.7910 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3690 -14.6190 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2280 -10.4720 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6610 -11.6030 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8630 -10.4310 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8710 -10.4360 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0970 -12.5100 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 15 1 0 0 0 0 5 11 1 0 0 0 0 6 16 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 9 2 0 0 0 0 8 18 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 11 14 2 0 0 0 0 12 22 1 0 0 0 0 12 14 1 0 0 0 0 13 24 1 0 0 0 0 13 23 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > antipyrine > -4.55 > 0.34 > 2.74078 > 20.49 > 0.111111 $$$$ proscillaridin Caco-2 3D 80 85 0 0 1 0 0 0 0 0 1 V2000 3.3030 -0.5770 -0.5760 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9840 -1.1330 -0.0060 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0120 0.4610 0.3190 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1600 0.1490 -1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 0.8590 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0160 -0.5450 -2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1440 -1.6930 -0.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -2.1590 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 -0.0380 0.4860 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2950 -2.0140 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -2.7920 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 -1.4070 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9650 1.2020 -0.6550 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9890 1.5040 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 2.1210 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 2.1640 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 -0.1600 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.6680 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4680 -0.8930 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 0.6250 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 0.9190 -2.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 0.3130 -2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2940 1.8500 -2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 -0.6230 1.0670 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7560 0.8820 1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 0.3390 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 1.7020 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 -2.6870 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 -3.2670 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3470 -3.3660 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4460 0.8720 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 -1.6200 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 0.5400 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 1.2140 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 1.1090 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 -1.3530 2.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 -1.8980 2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 -2.0810 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -0.6450 3.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 1.7900 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8570 2.7370 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -0.3130 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3620 -1.0460 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 -1.6140 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5190 -2.3580 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 0.0380 1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 -0.6830 2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 0.8960 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5650 1.5230 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2160 2.2490 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2560 -0.5940 -0.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 -0.5930 0.1980 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0900 0.2510 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 -1.2580 0.4210 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2660 -0.0820 -0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5970 -0.5720 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8110 0.7510 0.7530 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5500 -0.3700 -1.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0730 1.4630 0.2620 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9120 0.5130 2.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1010 0.0950 2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7010 0.2480 -1.9650 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0340 1.5780 -1.2670 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2420 0.8000 0.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1010 -0.1470 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8940 -0.7160 -2.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6110 -1.5740 -2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2100 -1.0840 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7360 -0.2110 -2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0610 2.5360 -1.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1940 2.2030 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 -1.7640 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 0.5650 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8560 2.2760 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 0.1790 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4190 -1.2440 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9790 1.4250 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1000 2.4690 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4520 0.4880 -3.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9960 1.9460 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 72 1 0 0 0 0 2 10 1 0 0 0 0 2 9 1 0 0 0 0 3 17 1 0 0 0 0 3 14 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 7 8 1 0 0 0 0 9 73 1 0 0 0 0 9 25 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 13 74 1 0 0 0 0 13 21 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 24 36 1 0 0 0 0 24 33 1 0 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 31 40 1 0 0 0 0 31 42 2 0 0 0 0 32 44 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 46 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 40 41 1 0 0 0 0 40 49 2 0 0 0 0 42 43 1 0 0 0 0 42 51 1 0 0 0 0 44 45 1 0 0 0 0 44 52 1 0 0 0 0 46 48 1 0 0 0 0 46 47 1 0 0 0 0 46 52 1 0 0 0 0 49 50 1 0 0 0 0 49 53 1 0 0 0 0 51 53 1 0 0 0 0 52 75 1 0 0 0 0 52 54 1 0 0 0 0 53 55 2 0 0 0 0 54 56 1 0 0 0 0 56 76 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 57 77 1 0 0 0 0 57 59 1 0 0 0 0 57 60 1 0 0 0 0 58 62 1 0 0 0 0 59 78 1 0 0 0 0 59 63 1 0 0 0 0 59 64 1 0 0 0 0 60 61 1 0 0 0 0 62 79 1 0 0 0 0 62 66 1 0 0 0 0 62 63 1 0 0 0 0 63 80 1 0 0 0 0 63 70 1 0 0 0 0 64 65 1 0 0 0 0 66 68 1 0 0 0 0 66 69 1 0 0 0 0 66 67 1 0 0 0 0 70 71 1 0 0 0 0 M END > proscillaridin > -6.2 > 2.48 > 5.69378 > 116.19 > 0.117647 $$$$ coumarin Caco-2 3D 17 18 0 0 0 0 0 0 0 0 1 V2000 0.2230 -0.8060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 0.5840 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 -1.2770 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -2.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0970 1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 2.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 1.0770 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 2.1410 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 -1.2050 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 -1.8920 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 0.9500 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 1.5970 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 0.1810 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 0.5580 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6280 -1.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 8 1 0 0 0 0 2 6 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 6 13 2 0 0 0 0 6 7 1 0 0 0 0 8 15 2 0 0 0 0 8 9 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > coumarin > -4.11 > -1.39 > 2.25023 > 26.91 > 0 $$$$ nitrendipine Caco-2 3D 46 47 0 0 1 0 0 0 0 0 1 V2000 0.5150 -0.2640 0.7940 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0890 1.1640 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -0.4690 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 -1.2400 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 1.7370 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 1.8830 1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 0.1890 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 -1.3350 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 -1.2770 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 -0.6550 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 -2.0770 -0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 -2.0970 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 0.9520 -1.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 0.3110 -2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 3.1810 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 3.8290 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 3.5050 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 3.2740 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 2.6270 0.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 1.8110 2.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 -0.0120 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4370 0.4910 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 -1.0760 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 0.4180 -2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1320 -1.1390 0.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 -2.2280 1.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 -2.0950 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 -2.9240 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 -3.5710 -2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 2.0700 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3390 1.3370 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 1.5860 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 -1.9350 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -1.5820 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8820 -1.8510 2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9770 -2.9790 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 -2.9380 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 -3.6060 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0650 -2.0680 0.6460 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.7610 3.1890 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1660 3.6680 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2290 3.9340 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 2.7740 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 -1.3110 1.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9620 -2.7940 0.1530 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5110 -0.4080 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 46 1 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 4 9 2 0 0 0 0 5 15 1 0 0 0 0 5 13 1 0 0 0 0 6 20 2 0 0 0 0 6 19 1 0 0 0 0 7 21 1 0 0 0 0 7 13 1 0 0 0 0 8 26 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 2 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 30 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 33 1 0 0 0 0 27 37 2 0 0 0 0 27 39 1 0 0 0 0 28 29 1 0 0 0 0 28 37 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 40 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 38 1 0 0 0 0 39 45 1 0 0 0 0 39 44 2 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 M CHG 1 39 1 M CHG 1 45 -1 M END > nitrendipine > -4.77 > 0.97 > 3.58351 > 99.98 > 0.234043 $$$$ epinephrine Caco-2 3D 26 26 0 0 1 0 0 0 0 0 1 V2000 -0.2460 -0.6540 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 -0.9290 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 -1.5060 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 0.1290 1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2530 0.3790 2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 -1.1220 0.7620 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3130 -0.4510 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 0.5970 1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 1.1970 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -0.4020 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 -0.8220 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8060 -0.5480 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 -2.5110 0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 -2.6650 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8790 0.2930 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 -0.7360 -1.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 -0.3930 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 1.0410 0.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 1.3660 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 0.7510 0.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6090 0.5000 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 1.7290 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 1.3550 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 1.5700 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 2.7980 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -0.9650 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 6 26 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 13 14 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 M END > epinephrine > -6.02 > -2.59 > 2.75545 > 77.99 > 0.269231 $$$$ tiacrilast Caco-2 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 12.6210 -12.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6410 -13.3450 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9250 -14.0590 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0680 -13.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0400 -11.9210 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8820 -11.2640 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3100 -14.0480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4260 -13.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4940 -11.9770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2950 -11.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3280 -9.9790 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7710 -11.3050 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9110 -11.9970 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8020 -10.3050 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2010 -11.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8890 -12.9970 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0770 -11.1390 0.0010 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7010 -12.3190 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3960 -12.0070 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2290 -10.0520 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7820 -13.8580 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9410 -15.0590 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8720 -10.2640 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2770 -13.9480 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8340 -11.8210 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7550 -12.8950 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7550 -12.8940 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1650 -11.3740 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 17 1 0 0 0 0 2 21 1 0 0 0 0 2 3 2 0 0 0 0 3 22 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 8 24 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 17 18 1 0 0 0 0 18 26 1 0 0 0 0 18 25 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 M END > tiacrilast > -4.9 > -1.05 > 3.91652 > 100 > 0.172414 $$$$ amoxicillin Caco-2 3D 44 46 0 0 1 0 0 0 0 0 1 V2000 -2.6060 1.1210 -0.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 0.3710 -0.6740 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7040 0.3990 0.4110 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8240 2.0270 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 1.4250 -0.0550 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6270 -1.2680 0.0720 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4300 -1.1010 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0640 0.8890 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 2.9310 1.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 0.9240 1.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 1.1300 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0460 -1.9360 1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1250 -1.7830 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 -2.9950 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6090 -1.6470 2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0620 -1.5650 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1510 -1.5380 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7240 -0.9310 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7540 -2.5900 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1860 1.4300 -1.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0780 1.7220 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0540 0.8020 0.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 0.1970 1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 -0.1210 -0.3250 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9040 -0.2180 2.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 0.0860 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 -1.5080 -0.7120 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 -1.6780 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 -2.0570 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 1.3120 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 2.0860 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 -0.8980 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 -1.8310 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4570 1.5420 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 2.4850 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 -0.6710 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4020 -1.4330 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 0.5500 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6430 0.7780 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1320 0.0410 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 0.3420 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 0.5890 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 2.0600 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 0.5330 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 2 41 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 42 1 0 0 0 0 3 8 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 43 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 20 1 0 0 0 0 8 22 2 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 44 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 30 1 0 0 0 0 26 32 2 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 30 31 1 0 0 0 0 30 34 2 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > amoxicillin > -6.1 > -1.69 > 4.19839 > 158.58 > 0.217391 $$$$ diltiazem Caco-2 3D 55 57 0 0 1 0 0 0 0 0 1 V2000 1.4930 -0.4580 -0.2030 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9770 0.7830 0.5280 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0090 -0.5990 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 -0.5660 -1.9250 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 0.5600 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 1.9390 -0.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 -1.7880 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 -2.6080 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 0.4420 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 1.3450 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 -0.6740 -1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 0.5170 0.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 0.4530 2.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7690 3.1540 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9960 -1.9160 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 -2.8290 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 0.3130 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8590 1.1160 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.4060 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 -1.4600 -2.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 -2.3330 -3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8790 0.4960 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6060 1.0950 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8230 0.9540 1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 4.3150 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 4.3640 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 5.2540 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 4.1580 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 3.3610 1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8170 -0.8550 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 0.9540 -1.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 1.9010 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 -1.0290 -3.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 -1.6190 -3.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3850 -0.9470 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4330 -1.4430 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 -1.4690 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1790 -0.9970 -0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1720 0.2270 -2.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0350 0.6230 -3.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7070 -1.0150 1.8210 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6330 -0.4420 1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1680 -0.9350 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7110 -0.5900 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4300 0.6300 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0070 -2.4360 2.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 -2.8480 2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9760 -2.5160 2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0270 -3.0180 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7700 -0.4970 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7660 -1.0360 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7420 -0.6260 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6390 0.5670 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0820 -1.3270 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 0.9480 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 54 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 55 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 9 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 11 20 2 0 0 0 0 11 19 1 0 0 0 0 12 22 1 0 0 0 0 12 19 1 0 0 0 0 14 25 1 0 0 0 0 14 29 2 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 17 18 1 0 0 0 0 17 30 2 0 0 0 0 19 31 2 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 30 38 1 0 0 0 0 31 32 1 0 0 0 0 31 39 1 0 0 0 0 33 34 1 0 0 0 0 33 39 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 41 1 0 0 0 0 38 42 1 0 0 0 0 39 40 1 0 0 0 0 41 46 1 0 0 0 0 41 50 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 42 43 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 46 47 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 50 51 1 0 0 0 0 M END > diltiazem > -4.38 > 2.22 > 4.14573 > 73.53 > 0.192982 $$$$ remikiren Caco-2 3D 94 97 0 0 1 0 0 0 0 0 1 V2000 8.4580 -10.9730 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6000 -10.0070 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8770 -10.6410 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8890 -10.2680 -0.2830 S 0 0 0 0 0 0 0 0 0 0 0 0 12.1280 -10.4080 -0.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2750 -11.2190 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5310 -10.5200 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7780 -10.7470 0.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4710 -9.7640 -1.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9810 -9.9880 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0800 -11.0680 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9320 -8.5770 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6030 -7.3260 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5980 -10.7580 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7230 -12.2050 -0.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4650 -11.9700 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9720 -9.6930 1.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8790 -12.0210 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7580 -13.0560 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8440 -11.3850 1.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1420 -12.5990 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2290 -13.6030 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5790 -14.7290 -1.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5080 -15.3750 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8000 -14.6890 0.7840 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9560 -13.5710 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0970 -7.4470 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6110 -6.1800 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4290 -4.9720 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9340 -4.8130 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4070 -6.0890 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3450 -8.6770 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3160 -7.5450 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5510 -11.4510 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -10.8350 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8260 -12.7440 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4610 -11.7710 1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9720 -9.9530 -1.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5510 -9.0020 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1490 -7.5840 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0550 -6.4680 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0420 -5.3990 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1210 -5.3450 0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3010 -6.3660 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6060 -11.8450 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4380 -11.1230 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6260 -9.7960 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1260 -9.9240 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2960 -11.3990 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7590 -11.2530 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9800 -9.8140 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9380 -11.2950 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9690 -8.3530 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3930 -8.6800 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0590 -7.1650 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8030 -10.5100 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2760 -12.9730 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3890 -12.3440 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9370 -9.5010 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2160 -11.3120 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6230 -12.3260 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7940 -14.0130 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3870 -12.9990 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2530 -12.9930 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1890 -12.4420 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9510 -16.2090 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 -14.9770 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9110 -12.8970 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6130 -7.5800 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2330 -8.2340 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5810 -6.2900 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0930 -6.0340 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9430 -5.1200 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7640 -4.1460 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8080 -4.0280 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4240 -4.6660 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9080 -6.2260 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4330 -5.9770 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4250 -8.3610 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3940 -8.8750 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 -11.4850 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -10.6240 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0410 -9.9950 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0850 -13.3960 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6910 -13.1420 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8790 -12.5350 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7210 -12.4250 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2760 -10.9300 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3260 -12.1650 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1540 -8.3810 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6840 -6.5070 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6600 -4.6350 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1070 -4.5410 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 -6.3270 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 46 1 0 0 0 0 1 45 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 47 1 0 0 0 0 2 32 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 3 20 2 0 0 0 0 4 34 1 0 0 0 0 4 38 2 0 0 0 0 4 39 2 0 0 0 0 5 48 1 0 0 0 0 5 6 1 0 0 0 0 6 49 1 0 0 0 0 6 21 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 50 1 0 0 0 0 8 10 1 0 0 0 0 10 51 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 11 52 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 12 13 1 0 0 0 0 13 55 1 0 0 0 0 13 31 1 0 0 0 0 13 27 1 0 0 0 0 14 56 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 18 19 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 21 22 1 0 0 0 0 22 26 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 66 1 0 0 0 0 24 25 1 0 0 0 0 25 67 1 0 0 0 0 25 26 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 28 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 28 29 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 30 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 31 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 32 33 1 0 0 0 0 33 40 2 0 0 0 0 33 44 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 34 37 1 0 0 0 0 35 82 1 0 0 0 0 35 81 1 0 0 0 0 35 83 1 0 0 0 0 36 85 1 0 0 0 0 36 84 1 0 0 0 0 36 86 1 0 0 0 0 37 88 1 0 0 0 0 37 87 1 0 0 0 0 37 89 1 0 0 0 0 40 90 1 0 0 0 0 40 41 1 0 0 0 0 41 91 1 0 0 0 0 41 42 2 0 0 0 0 42 92 1 0 0 0 0 42 43 1 0 0 0 0 43 93 1 0 0 0 0 43 44 2 0 0 0 0 44 94 1 0 0 0 0 M END > remikiren > -6.13 > 2.75 > 5.65514 > 131.95 > 0.237113 $$$$ sulpiride Caco-2 3D 46 47 0 0 1 0 0 0 0 0 1 V2000 13.2340 -12.5540 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8580 -13.7600 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7990 -12.5330 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7840 -11.1240 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0080 -14.9980 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2580 -13.9140 -0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0500 -13.6110 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1360 -10.5960 -0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9160 -10.2640 0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6730 -14.9240 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6450 -15.2990 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3070 -13.3320 -0.0340 S 0 0 0 0 0 0 0 0 0 0 0 0 16.3010 -11.3600 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3620 -14.7330 -0.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0220 -12.2390 -1.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9380 -12.8100 1.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5240 -10.6280 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7530 -11.2680 -0.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7510 -9.2670 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7540 -10.3360 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8590 -12.6230 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1340 -8.9210 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2110 -13.2480 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3420 -11.6440 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4490 -15.8940 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2270 -9.5770 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1150 -15.7530 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6420 -15.3670 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2880 -15.7130 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2730 -15.7810 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2430 -12.2720 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3690 -11.4400 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3610 -14.4710 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5870 -15.0620 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4570 -10.5310 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7760 -9.3230 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0540 -8.6060 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8720 -10.4920 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6350 -10.4350 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7880 -12.5750 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1180 -13.1900 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6850 -8.4050 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0450 -8.3970 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2750 -14.1690 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9540 -12.6840 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2850 -13.2980 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 24 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 25 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 26 1 0 0 0 0 8 13 1 0 0 0 0 10 27 1 0 0 0 0 11 29 1 0 0 0 0 11 28 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 2 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 17 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 17 35 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 19 37 1 0 0 0 0 19 36 1 0 0 0 0 19 22 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 45 1 0 0 0 0 23 44 1 0 0 0 0 23 46 1 0 0 0 0 M END > sulpiride > -6.16 > -1.15 > 4.22866 > 110.95 > 0.212766 $$$$ bosentan Caco-2 3D 68 71 0 0 0 0 0 0 0 0 1 V2000 -2.3420 0.7080 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 -0.4450 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 0.5630 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 1.9150 -0.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 -1.6320 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 -0.3520 -0.2570 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 0.5560 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2730 -0.6580 -0.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5310 1.6400 -0.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 2.8040 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 -1.7160 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 -1.6500 0.0480 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1270 1.4730 -1.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8780 2.2580 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6400 0.5140 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 2.6570 1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 3.9740 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 4.1170 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0650 -2.9690 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5090 -1.1730 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 -2.6810 -0.9260 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.1600 1.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1150 1.6510 -3.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5990 2.6050 -3.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 0.8430 -3.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8350 3.6610 2.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 3.5790 3.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 1.6140 1.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 4.9540 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6180 5.8330 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4110 -3.0600 0.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2480 -4.0190 0.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 -0.3140 -1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 0.1020 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 -1.7290 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 -2.4060 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7890 1.6460 -4.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 0.7750 -4.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 4.7950 2.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 5.5510 2.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 0.7700 2.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 0.4560 2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8300 -0.1190 3.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 1.2550 3.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9870 -4.2500 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0630 -4.3370 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7770 -5.2270 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1330 -6.0760 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3220 -0.0090 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 0.6580 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 -1.4180 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4990 -1.8460 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1760 -5.3760 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6200 -6.3380 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2660 -0.5660 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7610 -0.2390 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1470 0.6430 -1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2260 0.8060 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8580 0.1560 -2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6610 1.6160 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6160 -1.5120 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5040 -2.1520 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3060 -2.0720 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6720 -1.2560 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2480 0.5140 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3070 0.7600 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6810 1.4370 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1140 -0.1000 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 10 17 2 0 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 2 0 0 0 0 12 22 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 16 26 2 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 19 32 2 0 0 0 0 19 31 1 0 0 0 0 20 33 2 0 0 0 0 20 35 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 28 41 1 0 0 0 0 29 30 1 0 0 0 0 29 39 2 0 0 0 0 31 45 2 0 0 0 0 32 47 1 0 0 0 0 33 34 1 0 0 0 0 33 49 1 0 0 0 0 35 36 1 0 0 0 0 35 51 2 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 45 46 1 0 0 0 0 45 53 1 0 0 0 0 47 48 1 0 0 0 0 47 53 2 0 0 0 0 49 50 1 0 0 0 0 49 55 2 0 0 0 0 51 52 1 0 0 0 0 51 55 1 0 0 0 0 53 54 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 61 1 0 0 0 0 56 65 1 0 0 0 0 57 59 1 0 0 0 0 57 60 1 0 0 0 0 57 58 1 0 0 0 0 61 63 1 0 0 0 0 61 64 1 0 0 0 0 61 62 1 0 0 0 0 65 67 1 0 0 0 0 65 68 1 0 0 0 0 65 66 1 0 0 0 0 M END > bosentan > -5.98 > 1.3 > 4.83652 > 117.36 > 0.225352 $$$$ ceftriaxone Caco-2 3D 53 56 0 0 1 0 0 0 0 0 1 V2000 0.0060 -2.4240 -0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 -2.4950 -1.3640 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0420 -1.5950 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 -2.5830 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 -2.5710 -0.5080 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1580 -1.1440 -2.4770 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -0.3630 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -2.0800 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 -2.1530 1.9100 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 -1.4040 -0.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 -0.5650 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 0.1390 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 0.4090 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 1.0180 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 0.5660 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 1.5990 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 0.4080 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -1.4760 2.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -3.1060 1.1070 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.9850 -1.3610 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 0.3170 -1.0520 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7500 -0.1300 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 -2.3390 0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4220 0.3740 -0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0840 1.1370 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9710 -0.1190 -0.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 0.7830 0.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2630 -0.0290 -1.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8750 1.2690 0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 0.4870 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6490 2.3660 -0.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6510 -1.2080 -0.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 0.5570 0.7910 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1230 1.3420 1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3020 1.9250 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 0.5360 2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7130 2.0310 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6020 -0.1020 -1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 2.9290 0.9270 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9230 3.4100 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9600 -0.7860 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5640 -1.6690 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4150 -0.2360 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9440 -0.1600 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0480 0.1620 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7530 0.8160 2.6340 Na 0 0 0 0 0 0 0 0 0 0 0 0 8.4050 -0.3980 -2.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1990 4.6500 -0.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0460 4.8130 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 5.4220 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2320 0.0060 0.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 -3.4610 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 -3.5110 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 2 52 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 53 1 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 19 1 0 0 0 0 8 18 2 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 24 28 2 0 0 0 0 24 27 1 0 0 0 0 25 29 2 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 34 1 0 0 0 0 27 33 1 0 0 0 0 28 38 1 0 0 0 0 29 30 1 0 0 0 0 29 39 1 0 0 0 0 31 40 2 0 0 0 0 32 41 1 0 0 0 0 33 45 1 0 0 0 0 33 46 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 38 45 1 0 0 0 0 38 47 2 0 0 0 0 39 40 1 0 0 0 0 40 48 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 45 51 2 0 0 0 0 48 50 1 0 0 0 0 48 49 1 0 0 0 0 M CHG 1 19 -1 M END > ceftriaxone > -6.88 > -1.23 > 5.20312 > 212.05 > 0.214286 $$$$