@<TRIPOS>COMMENTLIGANDBOX_ID = HTS2204-07073474-01 SOURCE = Namiki2204 SOURCE_ID = NS-043763257-0000 MOLECULAR_FORMULA = C16H18N2O3S2 MOLECULAR_WEIGHT = 350.461 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 0 NUM_OF_ACCEPTOR = 4 NUM_OF_CHIRAL_ATOMS = 0 TPSA = 67.3400 HOMO = -9.6397 LUMO = -1.3865 mLOGS = -3.106 mLOGD = 2.592 mLOGPA = -4.637@<TRIPOS>MOLECULEHTS2204-07073474-01 41 42 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 C1 2.6890 2.5860 2.1790 C.3 1 LGD -0.0174 2 C2 3.1520 1.3210 1.5110 C.ar 1 LGD -0.1182 3 C3 3.3960 0.1490 2.1720 C.ar 1 LGD 0.3306 4 N1 3.8220 -0.8950 1.4070 N.ar 1 LGD -0.6142 5 C4 3.9200 -0.5700 0.1320 C.ar 1 LGD 0.4190 6 C5 4.4120 -1.5110 -0.9340 C.3 1 LGD 0.0812 7 N2 5.8880 -1.5140 -1.0230 N.am 1 LGD -0.4238 8 C6 6.6300 -2.5230 -0.3940 C.2 1 LGD 0.6904 9 O1 6.0970 -3.4190 0.2400 O.2 1 LGD -0.5624 10 C7 8.1220 -2.4600 -0.5410 C.2 1 LGD -0.2460 11 C8 8.9410 -3.3690 0.0320 C.2 1 LGD -0.1310 12 C9 6.4650 -0.4010 -1.6890 C.ar 1 LGD 0.0173 13 C10 6.9600 0.6800 -0.9470 C.ar 1 LGD -0.0747 14 C11 7.5040 1.7900 -1.6050 C.ar 1 LGD -0.1496 15 C12 7.5680 1.8380 -3.0120 C.ar 1 LGD 0.0229 16 C13 8.1610 3.0890 -3.6570 C.3 1 LGD -0.0685 17 C14 7.0810 0.7350 -3.7650 C.ar 1 LGD -0.2310 18 C15 6.5230 -0.3680 -3.0900 C.ar 1 LGD -0.0440 19 S1 7.1170 0.6770 -5.5810 S.O2 1 LGD 1.0369 20 O2 6.8610 -0.7000 -6.0150 O.2 1 LGD -0.5821 21 O3 8.2830 1.4110 -6.0810 O.2 1 LGD -0.5821 22 C16 5.6580 1.6370 -6.0540 C.3 1 LGD -0.1993 23 S2 3.4690 1.1080 -0.2040 S.3 1 LGD -0.2386 24 H1 3.4160 2.9210 2.9300 H 1 LGD 0.0498 25 H2 2.5630 3.3940 1.4480 H 1 LGD 0.0498 26 H3 1.7270 2.4340 2.6840 H 1 LGD 0.0498 27 H4 3.2820 -0.0040 3.2370 H 1 LGD 0.0453 28 H5 4.0410 -2.5240 -0.7320 H 1 LGD 0.0805 29 H6 3.9990 -1.2020 -1.9020 H 1 LGD 0.0805 30 H7 8.5590 -1.6600 -1.1330 H 1 LGD 0.1358 31 H8 8.5560 -4.1910 0.6320 H 1 LGD 0.1285 32 H9 10.0200 -3.3050 -0.0910 H 1 LGD 0.1285 33 H10 6.9130 0.6620 0.1390 H 1 LGD 0.1521 34 H11 7.8760 2.6230 -1.0130 H 1 LGD 0.1443 35 H12 9.1580 2.8850 -4.0680 H 1 LGD 0.0590 36 H13 7.5260 3.4680 -4.4650 H 1 LGD 0.0590 37 H14 8.2710 3.9040 -2.9310 H 1 LGD 0.0590 38 H15 6.1300 -1.2120 -3.6500 H 1 LGD 0.1651 39 H16 5.5860 1.6570 -7.1490 H 1 LGD 0.0992 40 H17 4.7650 1.1600 -5.6320 H 1 LGD 0.0992 41 H18 5.7500 2.6600 -5.6700 H 1 LGD 0.0992@<TRIPOS>BOND1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 6 1 6 6 7 1 7 7 8 am 8 8 9 2 9 8 10 1 10 10 11 2 11 7 12 1 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 15 16 1 16 15 17 ar 17 17 18 ar 18 12 18 ar 19 17 19 1 20 19 20 2 21 19 21 2 22 19 22 1 23 5 23 1 24 2 23 1 25 1 24 1 26 1 25 1 27 1 26 1 28 3 27 1 29 6 28 1 30 6 29 1 31 10 30 1 32 11 31 1 33 11 32 1 34 13 33 1 35 14 34 1 36 16 35 1 37 16 36 1 38 16 37 1 39 18 38 1 40 22 39 1 41 22 40 1 42 22 41 1