@<TRIPOS>COMMENTLIGANDBOX_ID = HTS2204-03089181-01 SOURCE = Namiki2204 SOURCE_ID = NS-016040791-0000 MOLECULAR_FORMULA = C15H15N5O MOLECULAR_WEIGHT = 281.319 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 4 NUM_OF_CHIRAL_ATOMS = 0 TPSA = 72.7000 HOMO = -8.9650 LUMO = -0.9268 mLOGS = -4.329 mLOGD = 2.701 mLOGPA = -5.469@<TRIPOS>MOLECULEHTS2204-03089181-01 36 38 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 N1 -4.0050 2.9770 0.2660 N.ar 1 LGD -0.1576 2 N2 -2.6790 2.7660 0.3260 N.ar 1 LGD -0.2173 3 C1 -2.4900 1.4290 0.2170 C.ar 1 LGD 0.0090 4 N3 -4.6230 1.7450 0.1190 N.ar 1 LGD 0.0775 5 N4 1.1630 -0.8370 0.2970 N.am 1 LGD -0.5646 6 C2 -3.6660 0.7860 0.0890 C.ar 1 LGD -0.0416 7 C3 -0.0510 -1.5030 0.1150 C.2 1 LGD 0.6819 8 C4 2.4360 -1.3950 0.4270 C.ar 1 LGD 0.5626 9 C5 -1.3210 -0.6850 0.0990 C.ar 1 LGD -0.1649 10 C6 -1.2780 0.7300 0.2280 C.ar 1 LGD -0.0296 11 C7 -3.7830 -0.5980 -0.0450 C.ar 1 LGD -0.1533 12 N5 2.6270 -2.7360 0.4100 N.ar 1 LGD -0.6803 13 O1 -0.0950 -2.7130 -0.0310 O.2 1 LGD -0.5274 14 C8 -2.5810 -1.3370 -0.0390 C.ar 1 LGD -0.0452 15 C9 3.5250 -0.5000 0.5930 C.ar 1 LGD -0.2535 16 C10 -6.0810 1.5900 0.0210 C.3 1 LGD 0.0618 17 C11 3.8710 -3.2310 0.5510 C.ar 1 LGD 0.4354 18 C12 3.3200 1.0140 0.6180 C.3 1 LGD -0.0451 19 C13 4.8220 -1.0270 0.7410 C.ar 1 LGD -0.0625 20 C14 -6.5690 1.3780 -1.4260 C.3 1 LGD -0.1168 21 C15 4.9980 -2.4160 0.7200 C.ar 1 LGD -0.2849 22 H1 1.1150 0.1670 0.3570 H 1 LGD 0.3235 23 H2 -0.3440 1.2720 0.3350 H 1 LGD 0.1458 24 H3 -4.7480 -1.0850 -0.1470 H 1 LGD 0.1500 25 H4 -2.6300 -2.4180 -0.1370 H 1 LGD 0.1644 26 H5 -6.3860 0.7350 0.6370 H 1 LGD 0.0704 27 H6 -6.5590 2.4880 0.4350 H 1 LGD 0.0704 28 H7 3.9630 -4.3160 0.5280 H 1 LGD 0.0274 29 H8 2.8750 1.3660 -0.3210 H 1 LGD 0.0424 30 H9 2.6570 1.3090 1.4400 H 1 LGD 0.0424 31 H10 4.2690 1.5480 0.7520 H 1 LGD 0.0424 32 H11 5.6780 -0.3710 0.8720 H 1 LGD 0.1387 33 H12 -6.1280 0.4710 -1.8570 H 1 LGD 0.0522 34 H13 -7.6610 1.2740 -1.4510 H 1 LGD 0.0522 35 H14 -6.2900 2.2310 -2.0570 H 1 LGD 0.0522 36 H15 5.9860 -2.8520 0.8320 H 1 LGD 0.1420@<TRIPOS>BOND1 1 2 2 2 1 4 1 3 2 3 1 4 3 6 ar 5 3 10 ar 6 4 6 1 7 4 16 1 8 5 7 am 9 5 8 1 10 6 11 ar 11 7 9 1 12 7 13 2 13 8 12 ar 14 8 15 ar 15 9 10 ar 16 9 14 ar 17 11 14 ar 18 12 17 ar 19 15 18 1 20 15 19 ar 21 16 20 1 22 17 21 ar 23 19 21 ar 24 5 22 1 25 10 23 1 26 11 24 1 27 14 25 1 28 16 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 18 30 1 33 18 31 1 34 19 32 1 35 20 33 1 36 20 34 1 37 20 35 1 38 21 36 1