@<TRIPOS>COMMENTLIGANDBOX_ID = HTS2204-04822029-01 SOURCE = Namiki2204 SOURCE_ID = NS-020189360-0000 MOLECULAR_FORMULA = C17H19N6OFS2 MOLECULAR_WEIGHT = 406.508 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 2 NUM_OF_ACCEPTOR = 5 NUM_OF_CHIRAL_ATOMS = 1 TPSA = 91.7400 HOMO = -9.3631 LUMO = -1.3024 mLOGS = -3.570 mLOGD = 1.798 mLOGPA = -5.643@<TRIPOS>MOLECULEHTS2204-04822029-01 46 49 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 N1 -1.0530 -1.0340 1.8800 N.ar 1 LGD -0.1747 2 C1 -0.7680 -0.2980 2.9950 C.ar 1 LGD 0.4386 3 C2 0.1210 -1.6910 1.5990 C.ar 1 LGD 0.4400 4 N2 1.0590 -1.3190 2.4620 N.ar 1 LGD -0.3613 5 C3 0.2210 1.7530 -0.8630 C.ar 1 LGD 0.4743 6 S1 -1.2110 2.0700 0.0940 S.3 1 LGD -0.2442 7 N3 0.5050 -0.3790 3.3180 N.ar 1 LGD -0.3036 8 C4 -0.1410 2.2930 1.4460 C.ar 1 LGD 0.3735 9 N4 1.1420 2.2180 1.1480 N.ar 1 LGD -0.2791 10 N5 1.3480 1.9100 -0.1820 N.ar 1 LGD -0.3232 11 C5 0.1990 1.3300 -2.2860 C.ar 1 LGD -0.1769 12 S2 -1.7480 1.1150 3.3830 S.3 1 LGD -0.3249 13 C6 -0.6370 2.4970 2.8590 C.3 1 LGD -0.0045 14 N6 -2.2770 -1.0840 1.1510 N.pl3 1 LGD -0.7753 15 C7 -0.9940 1.1340 -3.0320 C.ar 1 LGD 0.1397 16 C8 0.3360 -2.6220 0.4230 C.3 1 LGD -0.0764 17 O1 1.9890 -3.5710 -1.7380 O.3 1 LGD -0.4232 18 F1 -2.2130 1.3370 -2.4910 F 1 LGD -0.1366 19 C9 1.4300 1.0800 -2.9420 C.ar 1 LGD -0.0571 20 C10 -1.3650 3.8480 3.0260 C.3 1 LGD -0.0807 21 C11 0.8550 -2.7500 -2.0830 C.3 1 LGD 0.1394 22 C12 1.7610 -4.4670 -0.6300 C.3 1 LGD 0.1394 23 C13 -0.9460 0.7100 -4.3710 C.ar 1 LGD -0.1723 24 C14 1.5110 -3.6160 0.6370 C.3 1 LGD -0.1091 25 C15 0.5440 -1.8200 -0.8870 C.3 1 LGD -0.1091 26 C16 1.4710 0.6540 -4.2780 C.ar 1 LGD -0.1508 27 C17 0.2830 0.4690 -4.9950 C.ar 1 LGD -0.0871 28 H1 0.2280 2.4910 3.5350 H 1 LGD 0.1220 29 H2 -2.9990 -1.5250 1.7050 H 1 LGD 0.4100 30 H3 -2.4610 -0.1940 0.7090 H 1 LGD 0.4100 31 H4 -0.5730 -3.2250 0.2970 H 1 LGD 0.0614 32 H5 2.3720 1.2070 -2.4170 H 1 LGD 0.1684 33 H6 -2.2630 3.8910 2.3980 H 1 LGD 0.0562 34 H7 -1.6690 3.9960 4.0700 H 1 LGD 0.0562 35 H8 -0.7060 4.6790 2.7420 H 1 LGD 0.0562 36 H9 1.0860 -2.1460 -2.9690 H 1 LGD 0.0484 37 H10 -0.0160 -3.3790 -2.3090 H 1 LGD 0.0484 38 H11 2.6420 -5.1040 -0.4780 H 1 LGD 0.0484 39 H12 0.8960 -5.1120 -0.8310 H 1 LGD 0.0484 40 H13 -1.8700 0.5670 -4.9250 H 1 LGD 0.1531 41 H14 1.2940 -4.2730 1.4880 H 1 LGD 0.0613 42 H15 2.4310 -3.0670 0.8780 H 1 LGD 0.0613 43 H16 1.3720 -1.1110 -0.7570 H 1 LGD 0.0613 44 H17 -0.3540 -1.2320 -1.1080 H 1 LGD 0.0613 45 H18 2.4280 0.4660 -4.7580 H 1 LGD 0.1483 46 H19 0.3150 0.1400 -6.0300 H 1 LGD 0.1446@<TRIPOS>BOND1 1 2 1 2 1 3 1 3 3 4 2 4 5 6 1 5 6 8 1 6 2 7 2 7 8 13 1 8 8 9 2 9 9 10 1 10 5 11 1 11 2 12 1 12 12 13 1 13 1 14 1 14 11 15 ar 15 3 16 1 16 17 21 1 17 15 18 1 18 11 19 ar 19 13 20 1 20 21 25 1 21 22 24 1 22 15 23 ar 23 16 24 1 24 16 25 1 25 19 26 ar 26 23 27 ar 27 4 7 1 28 17 22 1 29 5 10 2 30 26 27 ar 31 13 28 1 32 14 29 1 33 14 30 1 34 16 31 1 35 19 32 1 36 20 33 1 37 20 34 1 38 20 35 1 39 21 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 27 46 1