@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1610-02965620-01 SOURCE = Namiki1610 SOURCE_ID = NS-013335565-0000 MOLECULAR_FORMULA = C24H32N6O5 MOLECULAR_WEIGHT = 484.557 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 8 HOMO = -8.8774 LUMO = -0.2747 NUM_OF_CHIRAL_ATOMS = 1 LOGS = -5.4415 LOGP = 2.6096 NOTE =@<TRIPOS>MOLECULEHTS1610-02965620-01 67 69 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 4.0433 1.0545 -0.6739 C.ar 1 LGD -0.0526 2 N1 3.1358 0.1085 -0.3900 N.ar 1 LGD -0.0781 3 N2 2.0276 0.6678 -0.9034 N.ar 1 LGD -0.0920 4 N3 3.5876 2.1427 -1.3177 N.ar 1 LGD -0.0749 5 N4 2.2757 1.8737 -1.4652 N.ar 1 LGD 0.0200 6 C2 -0.2594 0.7483 0.0859 C.2 1 LGD 0.3124 7 N5 -1.5196 0.2151 0.2042 N.am 1 LGD -0.2699 8 C3 5.4853 0.9055 -0.3046 C.ar 1 LGD 0.0057 9 C4 0.7066 0.0352 -0.8576 C.3 1 LGD 0.0001 10 C5 -2.6382 2.3930 -0.2258 C.2 1 LGD 0.2956 11 C6 -1.8275 -1.1167 -0.1692 C.ar 1 LGD -0.0266 12 O1 6.4581 1.8777 -0.4748 O.co2 1 LGD -0.0493 13 C7 -2.6634 1.0912 0.5884 C.3 1 LGD 0.0390 14 C8 -1.2656 -2.2018 0.5199 C.ar 1 LGD 0.0853 15 C9 6.0368 -0.2428 0.2559 C.ar 1 LGD -0.1617 16 N6 -3.0453 3.5216 0.4154 N.am 1 LGD -0.3693 17 C10 7.6545 1.3538 -0.0155 C.ar 1 LGD -0.0325 18 C11 7.4777 0.0557 0.4461 C.ar 1 LGD -0.2204 19 C12 -1.6680 -3.5974 0.1359 C.ar 1 LGD -0.2531 20 C13 -2.7677 -1.3514 -1.3086 C.ar 1 LGD -0.0875 21 O2 0.0610 1.8077 0.6975 O.2 1 LGD -0.3362 22 O3 -2.2596 2.4227 -1.4305 O.2 1 LGD -0.3852 23 C14 -2.9107 4.9186 -0.0397 C.3 1 LGD 0.1015 24 C15 -2.5587 -3.8245 -0.9236 C.ar 1 LGD 0.1071 25 C16 -3.1154 -2.6512 -1.6664 C.ar 1 LGD -0.1458 26 O4 -0.3748 -1.9689 1.5671 O.3 1 LGD -0.2105 27 O5 -2.9844 -5.0902 -1.3314 O.3 1 LGD -0.2102 28 C17 -2.7699 1.2649 2.1281 C.3 1 LGD -0.1670 29 C18 8.9473 2.1385 -0.0173 C.3 1 LGD -0.1379 30 C19 -1.4208 5.2758 -0.2382 C.3 1 LGD -0.2200 31 C20 -3.4707 5.8243 1.0767 C.3 1 LGD -0.2200 32 C21 -3.7369 5.1792 -1.3183 C.3 1 LGD -0.2200 33 C22 0.7653 -2.8607 1.6195 C.3 1 LGD -0.0684 34 C23 -2.3112 -6.2409 -0.7630 C.3 1 LGD -0.0657 35 C24 -3.0276 -0.0532 2.8731 C.3 1 LGD -0.2094 36 H1 0.8109 -0.9947 -0.5273 H 1 LGD 0.1419 37 H2 0.2491 0.0562 -1.8472 H 1 LGD 0.1419 38 H3 -3.5942 0.6241 0.2652 H 1 LGD 0.1122 39 H4 5.5299 -1.1654 0.4996 H 1 LGD 0.1684 40 H5 -3.3693 3.3964 1.3631 H 1 LGD 0.2204 41 H6 8.2295 -0.5988 0.8621 H 1 LGD 0.1626 42 H7 -1.2738 -4.4242 0.7043 H 1 LGD 0.1443 43 H8 -3.1796 -0.5164 -1.8567 H 1 LGD 0.1648 44 H9 -3.7987 -2.8141 -2.4870 H 1 LGD 0.1546 45 H10 -3.6138 1.9150 2.3556 H 1 LGD 0.0938 46 H11 -1.8696 1.7342 2.5224 H 1 LGD 0.0938 47 H12 9.7909 1.4601 0.1033 H 1 LGD 0.0959 48 H13 8.9379 2.8515 0.8058 H 1 LGD 0.0959 49 H14 9.0514 2.6756 -0.9594 H 1 LGD 0.0959 50 H15 -1.3133 6.3314 -0.4861 H 1 LGD 0.0846 51 H16 -0.9865 4.6911 -1.0478 H 1 LGD 0.0846 52 H17 -0.8585 5.0729 0.6735 H 1 LGD 0.0846 53 H18 -3.3774 6.8747 0.8013 H 1 LGD 0.0846 54 H19 -2.9258 5.6606 2.0066 H 1 LGD 0.0846 55 H20 -4.5237 5.6035 1.2514 H 1 LGD 0.0846 56 H21 -3.3354 4.6221 -2.1628 H 1 LGD 0.0846 57 H22 -3.7093 6.2383 -1.5740 H 1 LGD 0.0846 58 H23 -4.7748 4.8841 -1.1665 H 1 LGD 0.0846 59 H24 0.4498 -3.8595 1.9190 H 1 LGD 0.0844 60 H25 1.4726 -2.4796 2.3560 H 1 LGD 0.0844 61 H26 1.2519 -2.9005 0.6444 H 1 LGD 0.0844 62 H27 -1.2419 -6.1829 -0.9695 H 1 LGD 0.0849 63 H28 -2.7148 -7.1450 -1.2187 H 1 LGD 0.0849 64 H29 -2.4846 -6.2793 0.3129 H 1 LGD 0.0849 65 H30 -3.8637 -0.5865 2.4215 H 1 LGD 0.0806 66 H31 -3.2687 0.1585 3.9139 H 1 LGD 0.0806 67 H32 -2.1434 -0.6828 2.8533 H 1 LGD 0.0806@<TRIPOS>BOND1 1 2 2 2 1 4 1 3 1 8 1 4 2 3 1 5 3 5 1 6 3 9 1 7 4 5 2 8 6 7 am 9 6 9 1 10 6 21 2 11 7 11 1 12 7 13 1 13 8 12 1 14 8 15 2 15 10 13 1 16 10 16 am 17 10 22 2 18 11 14 ar 19 11 20 ar 20 12 17 1 21 13 28 1 22 14 19 ar 23 14 26 1 24 15 18 1 25 16 23 1 26 17 18 2 27 17 29 1 28 19 24 ar 29 20 25 ar 30 23 30 1 31 23 31 1 32 23 32 1 33 24 25 ar 34 24 27 1 35 26 33 1 36 27 34 1 37 28 35 1 38 9 36 1 39 9 37 1 40 13 38 1 41 15 39 1 42 16 40 1 43 18 41 1 44 19 42 1 45 20 43 1 46 25 44 1 47 28 45 1 48 28 46 1 49 29 47 1 50 29 48 1 51 29 49 1 52 30 50 1 53 30 51 1 54 30 52 1 55 31 53 1 56 31 54 1 57 31 55 1 58 32 56 1 59 32 57 1 60 32 58 1 61 33 59 1 62 33 60 1 63 33 61 1 64 34 62 1 65 34 63 1 66 34 64 1 67 35 65 1 68 35 66 1 69 35 67 1