@<TRIPOS>COMMENTLIGANDBOX_ID = HTS2204-03747961-01 SOURCE = Namiki2204 SOURCE_ID = NS-017839598-0000 MOLECULAR_FORMULA = C22H18N2O2S MOLECULAR_WEIGHT = 374.463 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 0 NUM_OF_ACCEPTOR = 4 NUM_OF_CHIRAL_ATOMS = 0 TPSA = 62.9800 HOMO = -8.8539 LUMO = -1.5635 mLOGS = -3.991 mLOGD = 3.136 mLOGPA = -4.768@<TRIPOS>MOLECULEHTS2204-03747961-01 45 47 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 N1 0.4640 -2.0250 0.1060 N.ar 1 LGD -0.6159 2 C1 -0.2910 -1.0470 -0.3600 C.ar 1 LGD 0.5169 3 C2 -0.1330 0.3630 0.0330 C.2 1 LGD -0.0340 4 C3 0.1030 -3.2340 -0.4060 C.ar 1 LGD 0.4228 5 S1 -1.5160 -1.6270 -1.5030 S.3 1 LGD -0.2385 6 C4 -0.9390 -3.2780 -1.2970 C.ar 1 LGD -0.1541 7 C5 -0.9410 1.3760 -0.4110 C.2 1 LGD -0.0412 8 C6 0.9010 0.6790 0.9740 C.1 1 LGD 0.2016 9 N2 1.7420 0.8780 1.7430 N.1 1 LGD -0.3486 10 C7 -1.4520 7.1770 0.3530 C.2 1 LGD 0.6538 11 C8 0.7770 -4.5030 -0.0390 C.ar 1 LGD -0.1373 12 C9 -1.3060 5.6860 0.1520 C.ar 1 LGD -0.1163 13 O1 -0.5960 7.8550 0.8990 O.2 1 LGD -0.5233 14 C10 -1.0020 2.8650 -0.1850 C.ar 1 LGD -0.0408 15 C11 0.3940 -5.7590 -0.5680 C.ar 1 LGD -0.1010 16 C12 1.8490 -4.4730 0.8810 C.ar 1 LGD -0.1010 17 C13 -2.2870 4.9320 -0.5200 C.ar 1 LGD -0.0799 18 C14 -0.1670 5.0200 0.6380 C.ar 1 LGD -0.0799 19 O2 -2.6270 7.6850 -0.1300 O.3 1 LGD -0.4340 20 C15 -2.1310 3.5470 -0.6880 C.ar 1 LGD -0.1210 21 C16 -0.0130 3.6340 0.4720 C.ar 1 LGD -0.1210 22 C17 2.5130 -5.6500 1.2610 C.ar 1 LGD -0.1338 23 C18 1.0600 -6.9350 -0.1860 C.ar 1 LGD -0.1338 24 C19 2.1220 -6.8900 0.7300 C.ar 1 LGD -0.0658 25 C20 2.8410 -8.1700 1.1390 C.3 1 LGD -0.0355 26 C21 -2.8900 9.0950 0.0030 C.3 1 LGD 0.1328 27 C22 3.8640 -8.6210 0.0770 C.3 1 LGD -0.0879 28 H1 -1.4070 -4.0950 -1.8280 H 1 LGD 0.1897 29 H2 -1.7520 1.0910 -1.0760 H 1 LGD 0.1266 30 H3 -0.4190 -5.8510 -1.2790 H 1 LGD 0.1396 31 H4 2.1800 -3.5330 1.3130 H 1 LGD 0.1396 32 H5 -3.1790 5.4090 -0.9170 H 1 LGD 0.1576 33 H6 0.6140 5.5780 1.1480 H 1 LGD 0.1576 34 H7 -2.9110 2.9980 -1.2070 H 1 LGD 0.1448 35 H8 0.9010 3.1980 0.8450 H 1 LGD 0.1448 36 H9 3.3350 -5.5950 1.9700 H 1 LGD 0.1346 37 H10 0.7470 -7.8870 -0.6060 H 1 LGD 0.1346 38 H11 3.3560 -8.0290 2.0980 H 1 LGD 0.0464 39 H12 2.1100 -8.9730 1.2980 H 1 LGD 0.0464 40 H13 -3.8710 9.3350 -0.4260 H 1 LGD 0.0490 41 H14 -2.8910 9.3840 1.0620 H 1 LGD 0.0490 42 H15 -2.1240 9.6770 -0.5240 H 1 LGD 0.0490 43 H16 4.6320 -7.8520 -0.0740 H 1 LGD 0.0358 44 H17 4.3640 -9.5460 0.3920 H 1 LGD 0.0358 45 H18 3.3710 -8.8100 -0.8850 H 1 LGD 0.0358@<TRIPOS>BOND1 1 2 2 2 2 3 1 3 1 4 1 4 2 5 1 5 4 6 2 6 3 7 2 7 3 8 1 8 8 9 3 9 10 12 1 10 4 11 1 11 12 18 ar 12 10 13 2 13 7 14 1 14 11 15 ar 15 11 16 ar 16 17 20 ar 17 18 21 ar 18 10 19 1 19 14 20 ar 20 14 21 ar 21 16 22 ar 22 15 23 ar 23 22 24 ar 24 24 25 1 25 19 26 1 26 25 27 1 27 5 6 1 28 23 24 ar 29 12 17 ar 30 6 28 1 31 7 29 1 32 15 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 20 34 1 37 21 35 1 38 22 36 1 39 23 37 1 40 25 38 1 41 25 39 1 42 26 40 1 43 26 41 1 44 26 42 1 45 27 43 1 46 27 44 1 47 27 45 1