@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2210-02283743-02 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>MOLECULEKSH2210-02283743-02 41 43 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 N1 -1.6026 0.6379 1.8031 N.ar 1 LGD 0.0593 2 C1 -0.2167 0.5541 1.8013 C.ar 1 LGD -0.3412 3 S1 0.7529 -0.9491 1.9184 S.O2 1 LGD 1.2861 4 C2 -1.9529 1.9528 1.7075 C.ar 1 LGD 0.4662 5 N2 -0.9080 2.7417 1.8270 N.ar 1 LGD -0.6349 6 C3 0.1474 1.8791 1.8009 C.ar 1 LGD 0.4446 7 S2 -3.4693 2.2267 2.5079 S.3 1 LGD -0.1918 8 N3 -2.4975 -0.2400 2.3355 N.ar 1 LGD -0.3983 9 C4 -3.5343 0.4546 2.7075 C.ar 1 LGD 0.4315 10 N4 1.6555 -0.9805 0.4446 N.pl3 1 LGD -0.7119 11 O1 -0.1617 -2.0927 1.8553 O.2 1 LGD -0.5619 12 O2 1.7877 -0.7995 2.9444 O.2 1 LGD -0.5619 13 C5 1.5579 -1.2782 -3.2333 C.ar 1 LGD -0.0413 14 C6 1.1151 -1.0977 -0.8301 C.ar 1 LGD 0.1848 15 C7 2.0150 -1.1813 -1.9056 C.ar 1 LGD -0.1813 16 C8 0.1692 -1.2821 -3.4931 C.ar 1 LGD -0.1114 17 C9 -0.7331 -1.1993 -2.4173 C.ar 1 LGD -0.0849 18 C10 1.5804 2.3525 1.8487 C.3 1 LGD -0.1216 19 C11 -0.2691 -1.1110 -1.0967 C.ar 1 LGD -0.1805 20 C12 -4.7535 -0.1568 3.3413 C.3 1 LGD -0.1415 21 C13 2.5748 -1.3768 -4.3677 C.3 1 LGD -0.0461 22 C14 -0.3693 -1.3710 -4.9191 C.3 1 LGD -0.0397 23 C15 2.0270 2.7169 3.2797 C.3 1 LGD -0.0884 24 H1 2.6558 -0.8920 0.5273 H 1 LGD 0.4544 25 H2 3.0834 -1.1726 -1.7075 H 1 LGD 0.1293 26 H3 -1.8036 -1.2010 -2.6034 H 1 LGD 0.1349 27 H4 2.2559 1.5906 1.4427 H 1 LGD 0.0565 28 H5 1.6975 3.2340 1.2056 H 1 LGD 0.0565 29 H6 -1.0019 -1.0471 -0.3016 H 1 LGD 0.1429 30 H7 -5.6721 0.2731 2.9234 H 1 LGD 0.0707 31 H8 -4.7863 -1.2415 3.1764 H 1 LGD 0.0707 32 H9 -4.7583 0.0186 4.4241 H 1 LGD 0.0707 33 H10 3.6053 -1.3419 -3.9925 H 1 LGD 0.0422 34 H11 2.4581 -2.3182 -4.9189 H 1 LGD 0.0422 35 H12 2.4559 -0.5492 -5.0778 H 1 LGD 0.0422 36 H13 -0.0353 -2.2935 -5.4101 H 1 LGD 0.0389 37 H14 -1.4662 -1.3661 -4.9396 H 1 LGD 0.0389 38 H15 -0.0262 -0.5214 -5.5226 H 1 LGD 0.0389 39 H16 1.9189 1.8579 3.9536 H 1 LGD 0.0454 40 H17 3.0796 3.0267 3.2861 H 1 LGD 0.0454 41 H18 1.4248 3.5440 3.6766 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