@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1610-02167033-01 SOURCE = Namiki1610 SOURCE_ID = NS-012624653-0000 MOLECULAR_FORMULA = C25H26N4O3 MOLECULAR_WEIGHT = 430.508 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 2 NUM_OF_ACCEPTOR = 4 HOMO = -8.5555 LUMO = -0.5769 NUM_OF_CHIRAL_ATOMS = 0 LOGS = -8.0543 LOGP = 3.6788 NOTE =@<TRIPOS>MOLECULEHTS1610-02167033-01 58 61 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 0.1060 1.8003 -0.2801 C.ar 1 LGD -0.1445 2 N1 2.4718 2.3308 -0.5765 N.am 1 LGD -0.2692 3 C2 -0.1980 3.1430 -0.3200 C.ar 1 LGD 0.0381 4 C3 1.5030 1.3040 -0.4228 C.2 1 LGD 0.3672 5 C4 2.1108 3.7026 -0.7380 C.2 1 LGD 0.3998 6 N2 0.7810 4.1270 -0.5094 N.am 1 LGD -0.2862 7 N3 -1.0235 1.0453 -0.1110 N.ar 1 LGD -0.1523 8 C5 -1.6499 3.2237 -0.1664 C.ar 1 LGD -0.0960 9 N4 3.8048 1.9911 -0.6607 N.2 1 LGD -0.0005 10 C6 -2.0729 1.9221 -0.0446 C.ar 1 LGD 0.0066 11 O1 1.8212 0.0716 -0.4086 O.2 1 LGD -0.3473 12 O2 2.9654 4.5666 -1.1118 O.2 1 LGD -0.3411 13 C7 4.4841 1.7260 0.4103 C.2 1 LGD -0.0056 14 C8 -2.5980 4.3679 -0.1419 C.ar 1 LGD -0.1089 15 C9 6.7019 2.4393 0.0701 C.2 1 LGD -0.0628 16 C10 5.7785 1.4909 0.2488 C.2 1 LGD -0.1173 17 C11 -3.5034 1.5643 0.1262 C.ar 1 LGD -0.1151 18 C12 -3.9615 4.0738 0.0086 C.ar 1 LGD 0.0447 19 C13 6.4681 3.9191 0.1778 C.ar 1 LGD -0.0500 20 C14 -4.4179 2.6262 0.1519 C.ar 1 LGD -0.1369 21 O3 -4.8370 5.1589 0.0236 O.3 1 LGD -0.2129 22 C15 6.2648 0.0412 0.1954 C.3 1 LGD -0.1165 23 C16 7.4556 4.7508 -0.3579 C.ar 1 LGD -0.1045 24 C17 5.3142 4.5503 0.9129 C.ar 1 LGD -0.1045 25 C18 -6.2524 4.8579 -0.0037 C.3 1 LGD -0.0644 26 C19 5.1931 -1.0473 -0.0258 C.3 1 LGD -0.1555 27 C20 6.8730 -2.9732 -0.6264 C.3 1 LGD -0.1577 28 C21 5.6909 -2.4853 0.2401 C.3 1 LGD -0.1531 29 C22 8.2557 -2.6948 -0.0093 C.3 1 LGD -0.2088 30 C23 7.3240 6.2386 -0.2869 C.ar 1 LGD -0.1286 31 C24 5.1992 5.9374 0.9871 C.ar 1 LGD -0.1286 32 C25 6.2284 6.8125 0.3525 C.ar 1 LGD -0.1202 33 H1 0.5153 5.0835 -0.6950 H 1 LGD 0.2795 34 H2 -1.0728 0.0382 -0.0529 H 1 LGD 0.2813 35 H3 4.0099 1.6446 1.3893 H 1 LGD 0.1263 36 H4 -2.2501 5.3859 -0.2420 H 1 LGD 0.1536 37 H5 7.6975 2.0949 -0.1748 H 1 LGD 0.1325 38 H6 -3.8238 0.5377 0.2264 H 1 LGD 0.1478 39 H7 -5.4632 2.3890 0.2788 H 1 LGD 0.1391 40 H8 6.7775 -0.1707 1.1335 H 1 LGD 0.0884 41 H9 6.9933 -0.0498 -0.6095 H 1 LGD 0.0884 42 H10 8.3141 4.3226 -0.8549 H 1 LGD 0.1268 43 H11 4.5827 3.9597 1.4379 H 1 LGD 0.1268 44 H12 -6.4876 4.2662 -0.8891 H 1 LGD 0.0815 45 H13 -6.8093 5.7941 -0.0415 H 1 LGD 0.0815 46 H14 -6.5333 4.3139 0.8985 H 1 LGD 0.0815 47 H15 4.8177 -0.9767 -1.0467 H 1 LGD 0.0907 48 H16 4.3567 -0.8752 0.6504 H 1 LGD 0.0907 49 H17 6.8141 -2.5371 -1.6232 H 1 LGD 0.0782 50 H18 6.7823 -4.0537 -0.7362 H 1 LGD 0.0782 51 H19 4.8490 -3.1506 0.0499 H 1 LGD 0.0771 52 H20 5.9425 -2.5926 1.2952 H 1 LGD 0.0771 53 H21 8.4671 -1.6295 0.0292 H 1 LGD 0.0701 54 H22 9.0256 -3.1719 -0.6143 H 1 LGD 0.0701 55 H23 8.3070 -3.1027 0.9997 H 1 LGD 0.0701 56 H24 8.0784 6.8686 -0.7346 H 1 LGD 0.1320 57 H25 4.3728 6.3803 1.5233 H 1 LGD 0.1320 58 H26 6.1321 7.8870 0.4054 H 1 LGD 0.1313@<TRIPOS>BOND1 2 4 am 2 1 3 2 3 1 4 1 4 2 5 am 5 3 6 1 6 1 7 1 7 3 8 1 8 2 9 1 9 7 10 1 10 4 11 2 11 5 12 2 12 9 13 2 13 8 14 ar 14 15 16 2 15 13 16 1 16 10 17 ar 17 14 18 ar 18 15 19 1 19 17 20 ar 20 18 21 1 21 16 22 1 22 19 23 ar 23 19 24 ar 24 21 25 1 25 22 26 1 26 27 28 1 27 26 28 1 28 27 29 1 29 23 30 ar 30 24 31 ar 31 31 32 ar 32 8 10 ar 33 5 6 am 34 18 20 ar 35 30 32 ar 36 6 33 1 37 7 34 1 38 13 35 1 39 14 36 1 40 15 37 1 41 17 38 1 42 20 39 1 43 22 40 1 44 22 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 29 55 1 59 30 56 1 60 31 57 1 61 32 58 1