@<TRIPOS>COMMENTLIGANDBOX_ID = HTS2204-06365883-01 SOURCE = Namiki2204 SOURCE_ID = NS-024150465-0000 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 = -8.7523 LUMO = -1.3916 mLOGS = -2.328 mLOGD = 1.671 mLOGPA = -5.228@<TRIPOS>MOLECULEHTS2204-06365883-01 41 43 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 N1 0.7360 -0.7420 -0.0400 N.ar 1 LGD 0.0599 2 C1 -0.2180 -1.5830 -0.6050 C.ar 1 LGD -0.3324 3 S1 -2.0010 -1.4140 -0.4000 S.O2 1 LGD 1.2807 4 C2 1.9710 -1.1800 -0.4140 C.ar 1 LGD 0.4650 5 N2 1.9100 -2.3330 -1.0400 N.ar 1 LGD -0.6360 6 C3 0.5740 -2.5260 -1.2280 C.ar 1 LGD 0.4439 7 S2 3.1380 -0.8050 0.8150 S.3 1 LGD -0.1866 8 N3 0.6280 0.0270 1.0820 N.ar 1 LGD -0.4233 9 C4 1.8190 0.1000 1.6060 C.ar 1 LGD 0.4412 10 N4 -2.2390 -1.1890 1.3040 N.pl3 1 LGD -0.7011 11 O1 -2.6280 -2.6960 -0.7350 O.2 1 LGD -0.5629 12 O2 -2.4380 -0.1410 -0.9810 O.2 1 LGD -0.5629 13 C5 -1.8950 -2.6560 4.6800 C.ar 1 LGD -0.0417 14 C6 -1.9200 -2.1190 2.2880 C.ar 1 LGD 0.1877 15 C7 -2.2020 -1.7780 3.6220 C.ar 1 LGD -0.1815 16 C8 -1.2900 -3.9010 4.3980 C.ar 1 LGD -0.1145 17 C9 -1.0000 -4.2400 3.0650 C.ar 1 LGD -0.0836 18 C10 0.0400 -3.7120 -1.9970 C.3 1 LGD -0.1327 19 C11 -1.3080 -3.3600 2.0170 C.ar 1 LGD -0.1901 20 C12 2.1280 0.8660 2.8630 C.3 1 LGD -0.1421 21 C13 -2.2230 -2.2440 6.1130 C.3 1 LGD -0.0463 22 C14 -0.9440 -4.8850 5.5140 C.3 1 LGD -0.0397 23 C15 -0.5240 -3.3020 -3.3740 C.3 1 LGD -0.0831 24 H1 -2.5790 -0.2880 1.6050 H 1 LGD 0.4598 25 H2 -2.6650 -0.8190 3.8400 H 1 LGD 0.1312 26 H3 -0.5290 -5.1910 2.8350 H 1 LGD 0.1360 27 H4 0.8450 -4.4420 -2.1550 H 1 LGD 0.0709 28 H5 -0.7280 -4.2390 -1.4200 H 1 LGD 0.0709 29 H6 -1.0580 -3.6610 1.0070 H 1 LGD 0.1382 30 H7 2.3960 0.1840 3.6800 H 1 LGD 0.0702 31 H8 2.9700 1.5520 2.7060 H 1 LGD 0.0702 32 H9 1.2670 1.4620 3.1920 H 1 LGD 0.0702 33 H10 -2.6880 -1.2510 6.1540 H 1 LGD 0.0422 34 H11 -2.9200 -2.9530 6.5770 H 1 LGD 0.0422 35 H12 -1.3150 -2.2060 6.7290 H 1 LGD 0.0422 36 H13 -0.4640 -5.7900 5.1210 H 1 LGD 0.0392 37 H14 -0.2540 -4.4340 6.2370 H 1 LGD 0.0392 38 H15 -1.8460 -5.1990 6.0540 H 1 LGD 0.0392 39 H16 0.2560 -2.8350 -3.9880 H 1 LGD 0.0401 40 H17 -0.9030 -4.1800 -3.9110 H 1 LGD 0.0401 41 H18 -1.3490 -2.5870 -3.2650 H 1 LGD 0.0401@<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