@<TRIPOS>COMMENTLIGANDBOX_ID = HTS2204-04231180-01 SOURCE = Namiki2204 SOURCE_ID = NS-019377611-0000 MOLECULAR_FORMULA = C18H15NO3S MOLECULAR_WEIGHT = 325.387 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 0 NUM_OF_ACCEPTOR = 4 NUM_OF_CHIRAL_ATOMS = 2 TPSA = 67.1600 HOMO = -9.0233 LUMO = -0.9811 mLOGS = -2.752 mLOGD = 2.053 mLOGPA = -4.570@<TRIPOS>MOLECULEHTS2204-04231180-01 38 40 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 C1 0.9720 1.0470 0.2230 C.3 1 LGD -0.1755 2 C2 2.0940 -1.0850 -0.7550 C.ar 1 LGD -0.1431 3 C3 1.4100 -0.4290 0.3880 C.2 1 LGD 0.6191 4 C4 -0.2320 1.1670 -0.7310 C.2 1 LGD 0.5822 5 S1 2.6290 -2.7670 -0.6920 S.3 1 LGD -0.0281 6 C5 -0.2150 2.3350 -1.7550 C.3 1 LGD -0.1940 7 C6 2.4060 -0.5120 -1.9700 C.ar 1 LGD -0.1059 8 C7 0.7020 1.7120 1.5100 C.1 1 LGD 0.2196 9 O1 -1.2530 3.9310 -0.2420 O.3 1 LGD -0.3389 10 N1 0.5100 2.2580 2.5070 N.1 1 LGD -0.3229 11 C8 3.2630 -2.6450 -2.3240 C.ar 1 LGD -0.0199 12 C9 -1.4800 2.3560 -2.6540 C.3 1 LGD -0.0125 13 C10 3.0690 -1.4010 -2.8630 C.ar 1 LGD -0.1751 14 C11 -2.6930 2.8850 -1.8940 C.ar 1 LGD -0.1501 15 C12 -0.0920 3.7200 -1.0690 C.3 1 LGD 0.1576 16 C13 -2.5180 3.6500 -0.7190 C.ar 1 LGD 0.1400 17 O2 1.2100 -1.0390 1.4270 O.2 1 LGD -0.4850 18 O3 -1.1550 0.3700 -0.6740 O.2 1 LGD -0.4639 19 C14 3.9430 -3.7640 -3.0660 C.3 1 LGD -0.0292 20 C15 -3.9950 2.6100 -2.3520 C.ar 1 LGD -0.0886 21 C16 -3.6330 4.1150 -0.0060 C.ar 1 LGD -0.1436 22 C17 -5.1090 3.0860 -1.6420 C.ar 1 LGD -0.1572 23 C18 -4.9290 3.8360 -0.4690 C.ar 1 LGD -0.0990 24 H1 1.8170 1.5810 -0.2270 H 1 LGD 0.0909 25 H2 0.6600 2.1960 -2.4010 H 1 LGD 0.0689 26 H3 2.1870 0.5110 -2.2450 H 1 LGD 0.1417 27 H4 -1.2920 3.0040 -3.5200 H 1 LGD 0.0612 28 H5 -1.6760 1.3540 -3.0580 H 1 LGD 0.0612 29 H6 3.3850 -1.1130 -3.8600 H 1 LGD 0.1572 30 H7 -0.0440 4.5020 -1.8380 H 1 LGD 0.0628 31 H8 0.8200 3.7870 -0.4650 H 1 LGD 0.0628 32 H9 4.6120 -3.3790 -3.8460 H 1 LGD 0.0521 33 H10 4.5430 -4.3780 -2.3840 H 1 LGD 0.0521 34 H11 3.2040 -4.4170 -3.5470 H 1 LGD 0.0521 35 H12 -4.1430 2.0240 -3.2540 H 1 LGD 0.1326 36 H13 -3.4920 4.6940 0.9020 H 1 LGD 0.1480 37 H14 -6.1120 2.8700 -1.9980 H 1 LGD 0.1335 38 H15 -5.7920 4.2010 0.0810 H 1 LGD 0.1369@<TRIPOS>BOND1 2 3 1 2 1 3 1 3 1 4 1 4 2 5 1 5 4 6 1 6 2 7 2 7 1 8 1 8 9 15 1 9 8 10 3 10 5 11 1 11 6 12 1 12 7 13 1 13 12 14 1 14 6 15 1 15 14 16 ar 16 3 17 2 17 4 18 2 18 11 19 1 19 14 20 ar 20 16 21 ar 21 20 22 ar 22 21 23 ar 23 11 13 2 24 9 16 1 25 22 23 ar 26 1 24 1 27 6 25 1 28 7 26 1 29 12 27 1 30 12 28 1 31 13 29 1 32 15 30 1 33 15 31 1 34 19 32 1 35 19 33 1 36 19 34 1 37 20 35 1 38 21 36 1 39 22 37 1 40 23 38 1