@<TRIPOS>COMMENTLIGANDBOX_ID = HTS2204-01486306-01 SOURCE = Namiki2204 SOURCE_ID = NS-012650585-0000 MOLECULAR_FORMULA = C30H34N4O5S MOLECULAR_WEIGHT = 562.690 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 5 NUM_OF_CHIRAL_ATOMS = 1 TPSA = 83.5800 HOMO = -8.1858 LUMO = -0.6363 mLOGS = -4.355 mLOGD = 2.963 mLOGPA = -5.129@<TRIPOS>MOLECULEHTS2204-01486306-01 74 77 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 N1 3.1170 -0.6390 0.2070 N.am 1 LGD -0.3452 2 C1 2.0980 0.1370 -0.3170 C.2 1 LGD 0.5836 3 C2 2.5830 -1.7950 0.7570 C.2 1 LGD 0.6792 4 N2 0.8870 -0.4900 -0.1110 N.am 1 LGD -0.4629 5 C3 1.0650 -1.7920 0.5460 C.3 1 LGD 0.0157 6 C4 0.6090 -3.0000 -0.3220 C.3 1 LGD -0.1528 7 C5 1.4770 -3.2080 -1.5730 C.2 1 LGD 0.6563 8 C6 4.4970 -0.3550 0.0220 C.ar 1 LGD -0.0145 9 S1 2.3000 1.5180 -1.2500 S.2 1 LGD -0.5592 10 C7 -0.4390 0.0740 -0.4040 C.3 1 LGD 0.1203 11 O1 3.2220 -2.6780 1.3030 O.2 1 LGD -0.5402 12 C8 -4.6600 1.4730 0.1450 C.ar 1 LGD 0.1289 13 N3 1.6540 -2.1290 -2.4320 N.am 1 LGD -0.4835 14 C9 7.2460 0.2090 -0.3770 C.ar 1 LGD 0.2209 15 C10 -4.7560 2.8150 -0.2840 C.ar 1 LGD 0.1326 16 N4 8.6030 0.4920 -0.5810 N.pl3 1 LGD -0.7475 17 O2 1.9690 -4.2960 -1.8150 O.2 1 LGD -0.5553 18 C11 -3.3950 0.9270 0.4550 C.ar 1 LGD -0.1825 19 C12 5.0290 0.8860 0.4090 C.ar 1 LGD -0.0617 20 C13 5.3440 -1.3180 -0.5520 C.ar 1 LGD -0.0617 21 C14 6.7050 -1.0390 -0.7520 C.ar 1 LGD -0.1876 22 C15 6.3910 1.1670 0.2080 C.ar 1 LGD -0.1876 23 C16 -3.5850 3.5950 -0.3980 C.ar 1 LGD -0.1799 24 C17 2.6520 -1.9580 -3.3900 C.ar 1 LGD 0.0393 25 C18 -2.2320 1.7070 0.3370 C.ar 1 LGD -0.0921 26 C19 -0.8710 1.1020 0.6610 C.3 1 LGD -0.0499 27 C20 4.6260 -1.3890 -5.3390 C.ar 1 LGD 0.1251 28 C21 -2.3330 3.0420 -0.0890 C.ar 1 LGD -0.1141 29 O3 -5.8180 0.7190 0.2470 O.3 1 LGD -0.3358 30 C22 2.5100 -0.8590 -4.2570 C.ar 1 LGD -0.1261 31 C23 3.8100 -2.7610 -3.4960 C.ar 1 LGD -0.1261 32 O4 -6.0050 3.3340 -0.5860 O.3 1 LGD -0.3374 33 C24 3.4810 -0.5750 -5.2290 C.ar 1 LGD -0.1553 34 C25 4.7840 -2.4760 -4.4670 C.ar 1 LGD -0.1553 35 O5 5.6160 -1.1490 -6.2730 O.3 1 LGD -0.3538 36 C26 9.0900 1.8570 -0.8560 C.3 1 LGD 0.2275 37 C27 9.6390 -0.5590 -0.5730 C.3 1 LGD 0.2275 38 C28 -5.8320 -0.6600 0.6530 C.3 1 LGD 0.1399 39 C29 -6.2140 4.6820 -1.0410 C.3 1 LGD 0.1391 40 C30 5.5620 -0.0570 -7.2080 C.3 1 LGD 0.1396 41 H1 0.5610 -1.7850 1.5200 H 1 LGD 0.1022 42 H2 0.6550 -3.9130 0.2850 H 1 LGD 0.0897 43 H3 -0.4350 -2.8740 -0.6320 H 1 LGD 0.0897 44 H4 -0.4100 0.5570 -1.3890 H 1 LGD 0.0707 45 H5 -1.1780 -0.7350 -0.4500 H 1 LGD 0.0707 46 H6 1.0410 -1.3400 -2.2830 H 1 LGD 0.3217 47 H7 -3.3010 -0.1020 0.7870 H 1 LGD 0.1330 48 H8 4.3880 1.6320 0.8690 H 1 LGD 0.1454 49 H9 4.9460 -2.2820 -0.8520 H 1 LGD 0.1454 50 H10 7.3320 -1.7960 -1.2120 H 1 LGD 0.1398 51 H11 6.7780 2.1320 0.5220 H 1 LGD 0.1398 52 H12 -3.6290 4.6290 -0.7260 H 1 LGD 0.1429 53 H13 -0.1100 1.8880 0.7360 H 1 LGD 0.0601 54 H14 -0.9070 0.6120 1.6420 H 1 LGD 0.0601 55 H15 -1.4410 3.6530 -0.1860 H 1 LGD 0.1431 56 H16 1.6370 -0.2180 -4.1770 H 1 LGD 0.1458 57 H17 3.9950 -3.5890 -2.8230 H 1 LGD 0.1458 58 H18 3.3330 0.2790 -5.8820 H 1 LGD 0.1416 59 H19 5.6710 -3.0980 -4.5370 H 1 LGD 0.1416 60 H20 9.3140 2.3760 0.0840 H 1 LGD 0.0352 61 H21 9.9990 1.8260 -1.4700 H 1 LGD 0.0352 62 H22 8.3320 2.4270 -1.4080 H 1 LGD 0.0352 63 H23 9.3760 -1.3460 0.1460 H 1 LGD 0.0352 64 H24 9.7360 -1.0040 -1.5710 H 1 LGD 0.0352 65 H25 10.6090 -0.1420 -0.2750 H 1 LGD 0.0352 66 H26 -5.4260 -0.7650 1.6670 H 1 LGD 0.0384 67 H27 -6.8620 -1.0380 0.6490 H 1 LGD 0.0384 68 H28 -5.2350 -1.2680 -0.0400 H 1 LGD 0.0384 69 H29 -5.6790 4.8560 -1.9820 H 1 LGD 0.0401 70 H30 -7.2840 4.8540 -1.2120 H 1 LGD 0.0401 71 H31 -5.8630 5.3980 -0.2870 H 1 LGD 0.0401 72 H32 6.4580 -0.0660 -7.8410 H 1 LGD 0.0389 73 H33 4.6790 -0.1500 -7.8530 H 1 LGD 0.0389 74 H34 5.5220 0.9010 -6.6750 H 1 LGD 0.0389@<TRIPOS>BOND1 1 2 am 2 1 3 am 3 2 4 am 4 3 5 1 5 5 6 1 6 6 7 1 7 1 8 1 8 2 9 2 9 4 10 1 10 3 11 2 11 12 18 ar 12 7 13 am 13 14 21 ar 14 15 23 ar 15 14 16 1 16 7 17 2 17 18 25 ar 18 8 19 ar 19 8 20 ar 20 20 21 ar 21 19 22 ar 22 23 28 ar 23 13 24 1 24 25 26 1 25 10 26 1 26 27 34 ar 27 25 28 ar 28 12 29 1 29 24 30 ar 30 24 31 ar 31 15 32 1 32 30 33 ar 33 31 34 ar 34 27 35 1 35 16 36 1 36 16 37 1 37 29 38 1 38 32 39 1 39 35 40 1 40 4 5 1 41 14 22 ar 42 27 33 ar 43 12 15 ar 44 5 41 1 45 6 42 1 46 6 43 1 47 10 44 1 48 10 45 1 49 13 46 1 50 18 47 1 51 19 48 1 52 20 49 1 53 21 50 1 54 22 51 1 55 23 52 1 56 26 53 1 57 26 54 1 58 28 55 1 59 30 56 1 60 31 57 1 61 33 58 1 62 34 59 1 63 36 60 1 64 36 61 1 65 36 62 1 66 37 63 1 67 37 64 1 68 37 65 1 69 38 66 1 70 38 67 1 71 38 68 1 72 39 69 1 73 39 70 1 74 39 71 1 75 40 72 1 76 40 73 1 77 40 74 1