@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2210-02283743-01 SOURCE = Kishida2210 IDNUMBER = M810-1731 SALTDATA = - SUPPLIER = ChemDiv SOURCE_ID = KS151-4642658 LIB = 1 MOLECULAR_FORMULA = C15H18N4O2S2 MOLECULAR_WEIGHT = 350.465 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 4 NUM_OF_CHIRAL_ATOMS = 0 TPSA = 76.3600 HOMO = -8.6693 LUMO = -1.3568 mLOGS = -2.755 mLOGD = 1.369 mLOGPA = -5.224@<TRIPOS>MOLECULEKSH2210-02283743-01 41 43 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 N1 -2.4730 1.4870 -0.0430 N.ar 1 LGD 0.0579 2 C1 -2.3980 0.3070 0.6910 C.ar 1 LGD -0.3359 3 S1 -1.0890 -0.9250 0.6080 S.O2 1 LGD 1.2797 4 C2 -3.6080 2.1480 0.3270 C.ar 1 LGD 0.4663 5 N2 -4.3710 1.4090 1.1010 N.ar 1 LGD -0.6352 6 C3 -3.5890 0.3270 1.3800 C.ar 1 LGD 0.4428 7 S2 -4.2090 3.0960 -0.9970 S.3 1 LGD -0.1917 8 N3 -1.9270 1.7600 -1.2630 N.ar 1 LGD -0.3975 9 C4 -2.7160 2.6170 -1.8480 C.ar 1 LGD 0.4307 10 N4 -0.4140 -0.9190 2.2070 N.pl3 1 LGD -0.7095 11 O1 -0.0390 -0.4210 -0.2830 O.2 1 LGD -0.5600 12 O2 -1.6720 -2.2630 0.4840 O.2 1 LGD -0.5600 13 C5 1.4160 1.0020 4.7800 C.ar 1 LGD -0.0415 14 C6 0.2450 0.1540 2.7990 C.ar 1 LGD 0.1832 15 C7 0.7480 -0.0340 4.0980 C.ar 1 LGD -0.1813 16 C8 1.5830 2.2550 4.1500 C.ar 1 LGD -0.1112 17 C9 1.0760 2.4470 2.8520 C.ar 1 LGD -0.0850 18 C10 -4.0410 -0.7830 2.2980 C.3 1 LGD -0.1212 19 C11 0.4130 1.4100 2.1800 C.ar 1 LGD -0.1808 20 C12 -2.4590 3.1790 -3.2200 C.3 1 LGD -0.1410 21 C13 1.9480 0.7480 6.1880 C.3 1 LGD -0.0460 22 C14 2.2990 3.4060 4.8540 C.3 1 LGD -0.0398 23 C15 -4.9970 -1.7640 1.5890 C.3 1 LGD -0.0885 24 H1 -0.5400 -1.7520 2.7620 H 1 LGD 0.4540 25 H2 0.6190 -0.9970 4.5850 H 1 LGD 0.1291 26 H3 1.1950 3.4070 2.3580 H 1 LGD 0.1350 27 H4 -3.1820 -1.3380 2.6940 H 1 LGD 0.0562 28 H5 -4.5530 -0.3550 3.1690 H 1 LGD 0.0562 29 H6 0.0350 1.6080 1.1840 H 1 LGD 0.1440 30 H7 -2.7190 4.2440 -3.2650 H 1 LGD 0.0705 31 H8 -1.4030 3.0800 -3.5000 H 1 LGD 0.0705 32 H9 -3.0590 2.6530 -3.9740 H 1 LGD 0.0705 33 H10 1.7010 -0.2620 6.5390 H 1 LGD 0.0422 34 H11 3.0400 0.8490 6.2190 H 1 LGD 0.0422 35 H12 1.5190 1.4580 6.9060 H 1 LGD 0.0422 36 H13 3.3270 3.1290 5.1160 H 1 LGD 0.0389 37 H14 2.3520 4.2990 4.2190 H 1 LGD 0.0389 38 H15 1.7770 3.6900 5.7760 H 1 LGD 0.0389 39 H16 -4.5090 -2.2270 0.7220 H 1 LGD 0.0454 40 H17 -5.3070 -2.5630 2.2750 H 1 LGD 0.0454 41 H18 -5.8980 -1.2440 1.2400 H 1 LGD 0.0454@<TRIPOS>BOND1 1 2 1 2 2 3 1 3 1 4 1 4 4 5 2 5 2 6 2 6 4 7 1 7 1 8 1 8 8 9 2 9 3 10 1 10 3 11 2 11 3 12 2 12 13 15 ar 13 10 14 1 14 14 15 ar 15 16 17 ar 16 17 19 ar 17 6 18 1 18 14 19 ar 19 9 20 1 20 13 21 1 21 16 22 1 22 18 23 1 23 7 9 1 24 5 6 1 25 13 16 ar 26 10 24 1 27 15 25 1 28 17 26 1 29 18 27 1 30 18 28 1 31 19 29 1 32 20 30 1 33 20 31 1 34 20 32 1 35 21 33 1 36 21 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 23 41 1