@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1710-04956318-03 SOURCE = Namiki1710 SOURCE_ID = NS-021577937-0000 MOLECULAR_FORMULA = C25H29N5O3 MOLECULAR_WEIGHT = 447.539 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 4 NUM_OF_CHIRAL_ATOMS = 3 TPSA = 87.5400 HOMO = -8.7218 LUMO = 0.2656 LOGP = 2.456 LOGS = -4.311@<TRIPOS>MOLECULEHTS1710-04956318-03 62 65 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 -0.0852 -0.2316 1.7325 N.am 1 LGD -0.4501 2 C1 -1.3117 -1.0212 1.9802 C.3 1 LGD 0.0349 3 C2 -1.5834 -2.0241 0.8235 C.2 1 LGD 0.6607 4 C3 -2.4552 0.0013 2.1602 C.3 1 LGD -0.1056 5 C4 -1.9809 1.2704 1.4342 C.3 1 LGD 0.1150 6 C5 -0.4260 1.1877 1.4776 C.3 1 LGD 0.1283 7 N2 4.3931 1.4297 -1.7830 N.ar 1 LGD -0.5645 8 C6 1.1857 -0.7886 1.9126 C.2 1 LGD 0.6722 9 N3 3.7466 0.1943 0.0451 N.ar 1 LGD -0.1789 10 C7 4.4320 1.3205 -0.4414 C.ar 1 LGD 0.4184 11 N4 -2.5057 1.2480 0.0598 N.am 1 LGD -0.5671 12 C8 2.3742 0.1595 2.1700 C.3 1 LGD -0.1759 13 C9 3.2669 -0.3920 -1.0885 C.ar 1 LGD -0.0647 14 C10 3.6609 0.3562 -2.1521 C.ar 1 LGD 0.0623 15 C11 -3.7333 1.7868 -0.2866 C.2 1 LGD 0.6648 16 N5 -2.6061 -2.9584 1.0237 N.am 1 LGD -0.4597 17 C12 3.6654 -0.2777 1.4355 C.3 1 LGD 0.0574 18 O1 -0.9679 -1.9739 -0.2291 O.2 1 LGD -0.6400 19 O2 1.3401 -1.9952 2.0023 O.2 1 LGD -0.6283 20 C13 0.2597 1.8192 0.2516 C.ar 1 LGD -0.1035 21 O3 -4.4492 2.2808 0.5675 O.2 1 LGD -0.6242 22 C14 2.4809 -1.5439 -1.2196 C.ar 1 LGD -0.1275 23 C15 -4.1458 1.7346 -1.7537 C.3 1 LGD -0.1713 24 C16 -3.1681 -3.2820 2.3517 C.3 1 LGD 0.0688 25 C17 -3.0663 -3.8202 -0.0823 C.3 1 LGD 0.0688 26 C18 3.2934 0.0084 -3.4578 C.ar 1 LGD -0.0719 27 C19 0.2569 1.1885 -1.0099 C.ar 1 LGD -0.1161 28 C20 0.8808 3.0774 0.3787 C.ar 1 LGD -0.1161 29 C21 2.0834 -1.9095 -2.5211 C.ar 1 LGD -0.1190 30 C22 2.4883 -1.1372 -3.6357 C.ar 1 LGD -0.1544 31 C23 1.4771 3.6958 -0.7320 C.ar 1 LGD -0.1329 32 C24 0.8187 1.8239 -2.1268 C.ar 1 LGD -0.1329 33 C25 1.4365 3.0743 -1.9883 C.ar 1 LGD -0.1220 34 H1 -1.1829 -1.5898 2.9092 H 1 LGD 0.0906 35 H2 -3.4211 -0.3612 1.7856 H 1 LGD 0.0724 36 H3 -2.5728 0.2240 3.2283 H 1 LGD 0.0724 37 H4 -2.3263 2.1731 1.9548 H 1 LGD 0.1002 38 H5 -0.1086 1.7463 2.3673 H 1 LGD 0.0489 39 H6 4.9422 2.0022 0.2264 H 1 LGD 0.0650 40 H7 -1.9392 0.8363 -0.6668 H 1 LGD 0.3429 41 H8 2.1497 1.2014 1.9297 H 1 LGD 0.0854 42 H9 2.5612 0.1377 3.2507 H 1 LGD 0.0854 43 H10 3.7683 -1.3699 1.4540 H 1 LGD 0.0747 44 H11 4.5252 0.1375 1.9763 H 1 LGD 0.0747 45 H12 2.1811 -2.1372 -0.3641 H 1 LGD 0.1557 46 H13 -4.1898 0.6919 -2.0917 H 1 LGD 0.0672 47 H14 -5.1305 2.1982 -1.8936 H 1 LGD 0.0672 48 H15 -3.4090 2.2685 -2.3668 H 1 LGD 0.0672 49 H16 -3.8045 -2.4594 2.6993 H 1 LGD 0.0500 50 H17 -3.7719 -4.1969 2.2991 H 1 LGD 0.0500 51 H18 -2.3551 -3.4462 3.0697 H 1 LGD 0.0500 52 H19 -4.0886 -4.1706 0.1082 H 1 LGD 0.0500 53 H20 -3.0607 -3.2561 -1.0236 H 1 LGD 0.0500 54 H21 -2.3967 -4.6845 -0.1752 H 1 LGD 0.0500 55 H22 3.6038 0.6124 -4.3054 H 1 LGD 0.1457 56 H23 -0.2021 0.2156 -1.1382 H 1 LGD 0.1473 57 H24 0.9014 3.5798 1.3416 H 1 LGD 0.1473 58 H25 1.4622 -2.7884 -2.6677 H 1 LGD 0.1284 59 H26 2.1746 -1.4264 -4.6344 H 1 LGD 0.1300 60 H27 1.9605 4.6621 -0.6214 H 1 LGD 0.1360 61 H28 0.7850 1.3398 -3.0984 H 1 LGD 0.1360 62 H29 1.8881 3.5563 -2.8506 H 1 LGD 0.1344@<TRIPOS>BOND1 1 2 1 2 2 3 1 3 2 4 1 4 5 6 1 5 1 6 1 6 7 10 2 7 1 8 am 8 9 17 1 9 9 10 1 10 5 11 1 11 8 12 1 12 9 13 1 13 13 14 ar 14 11 15 am 15 3 16 am 16 12 17 1 17 3 18 2 18 8 19 2 19 6 20 1 20 15 21 2 21 13 22 ar 22 15 23 1 23 16 24 1 24 16 25 1 25 14 26 ar 26 20 27 ar 27 20 28 ar 28 22 29 ar 29 29 30 ar 30 28 31 ar 31 27 32 ar 32 31 33 ar 33 4 5 1 34 32 33 ar 35 7 14 1 36 26 30 ar 37 2 34 1 38 4 35 1 39 4 36 1 40 5 37 1 41 6 38 1 42 10 39 1 43 11 40 1 44 12 41 1 45 12 42 1 46 17 43 1 47 17 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 23 48 1 52 24 49 1 53 24 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 27 56 1 60 28 57 1 61 29 58 1 62 30 59 1 63 31 60 1 64 32 61 1 65 33 62 1