@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1610-04372624-01 SOURCE = Namiki1610 SOURCE_ID = NS-016041635-0000 MOLECULAR_FORMULA = C23H25N5O2S2 MOLECULAR_WEIGHT = 467.616 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 2 NUM_OF_ACCEPTOR = 4 HOMO = -8.5920 LUMO = -0.6394 NUM_OF_CHIRAL_ATOMS = 1 LOGS = -6.5745 LOGP = 4.1657 NOTE =@<TRIPOS>MOLECULEHTS1610-04372624-01 57 61 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 -3.6000 -4.1589 -1.1850 N.ar 1 LGD -0.1111 2 C1 -2.9947 -3.6748 -2.2940 C.ar 1 LGD -0.0161 3 N2 -2.8066 -4.5571 -3.3012 N.ar 1 LGD -0.0690 4 C2 -3.7804 -5.4375 -1.5911 C.ar 1 LGD -0.2987 5 N3 -3.3282 -5.7099 -2.8399 N.ar 1 LGD -0.0178 6 C3 -2.5020 -2.2621 -2.4422 C.ar 1 LGD -0.3206 7 N4 -11.3072 -10.5338 3.9832 N.ar 1 LGD -0.1851 8 C4 -10.4516 -9.9746 3.0667 C.ar 1 LGD -0.1001 9 C5 -9.9092 -8.8016 3.6000 C.ar 1 LGD -0.1509 10 C6 -3.8819 -3.5448 0.1219 C.3 1 LGD 0.0040 11 S1 -4.4827 -6.6554 -0.6291 S.3 1 LGD 0.2896 12 C7 -10.5015 -8.6748 4.9371 C.ar 1 LGD -0.0948 13 S2 -3.2867 -0.8894 -1.7901 S.3 1 LGD 0.4787 14 C8 -11.3306 -9.7513 5.0952 C.ar 1 LGD -0.0113 15 C9 -7.1303 -7.3052 -0.3186 C.2 1 LGD 0.3056 16 C10 -1.3811 -1.9520 -3.2051 C.ar 1 LGD -0.0933 17 C11 -2.1309 0.1602 -2.4788 C.ar 1 LGD -0.3863 18 C12 -1.1507 -0.4897 -3.2149 C.ar 1 LGD -0.1492 19 O1 -7.3951 -8.2730 -1.0827 O.2 1 LGD -0.3554 20 O2 -1.8072 -4.4617 1.0055 O.3 1 LGD -0.2858 21 C13 -6.2323 -6.1608 -0.7314 C.3 1 LGD -0.3132 22 N5 -7.6378 -7.2273 0.9353 N.am 1 LGD -0.3822 23 C14 -2.5716 -3.2418 0.8770 C.3 1 LGD 0.0083 24 C15 -8.5512 -8.2231 1.5044 C.3 1 LGD -0.0057 25 C16 -8.9277 -7.8491 2.9451 C.3 1 LGD -0.0974 26 C17 -10.3478 -7.7199 5.9376 C.ar 1 LGD -0.0754 27 C18 -1.7736 -4.9254 2.3696 C.3 1 LGD -0.0165 28 C19 -12.0756 -9.9748 6.2484 C.ar 1 LGD -0.1372 29 C20 -2.8400 -2.7903 2.3195 C.3 1 LGD -0.1885 30 C21 -11.0842 -7.9118 7.1186 C.ar 1 LGD -0.1601 31 C22 -2.8417 -4.1084 3.1005 C.3 1 LGD -0.1956 32 C23 -11.9371 -9.0242 7.2722 C.ar 1 LGD -0.1126 33 H1 -11.8342 -11.3855 3.8539 H 1 LGD 0.2550 34 H2 -10.2970 -10.4527 2.1071 H 1 LGD 0.1689 35 H3 -4.4875 -4.2260 0.7172 H 1 LGD 0.1226 36 H4 -4.4569 -2.6314 -0.0182 H 1 LGD 0.1226 37 H5 -0.7545 -2.6709 -3.7141 H 1 LGD 0.1753 38 H6 -2.2577 1.2188 -2.2898 H 1 LGD 0.1695 39 H7 -0.3346 0.0008 -3.7252 H 1 LGD 0.1627 40 H8 -6.4940 -5.9198 -1.7618 H 1 LGD 0.1228 41 H9 -6.4346 -5.3076 -0.0841 H 1 LGD 0.1228 42 H10 -7.3834 -6.4293 1.4990 H 1 LGD 0.2239 43 H11 -1.9849 -2.4929 0.3437 H 1 LGD 0.1002 44 H12 -8.0694 -9.2017 1.4945 H 1 LGD 0.0964 45 H13 -9.4533 -8.2694 0.8928 H 1 LGD 0.0964 46 H14 -8.0242 -7.8204 3.5537 H 1 LGD 0.0879 47 H15 -9.3701 -6.8532 2.9503 H 1 LGD 0.0879 48 H16 -9.6927 -6.8704 5.8122 H 1 LGD 0.1367 49 H17 -1.9784 -5.9953 2.4155 H 1 LGD 0.0912 50 H18 -0.7881 -4.7125 2.7851 H 1 LGD 0.0912 51 H19 -12.7268 -10.8307 6.3563 H 1 LGD 0.1369 52 H20 -2.0198 -2.1583 2.6604 H 1 LGD 0.1069 53 H21 -3.7831 -2.2538 2.4234 H 1 LGD 0.1069 54 H22 -10.9957 -7.1953 7.9221 H 1 LGD 0.1312 55 H23 -3.8096 -4.6021 3.0153 H 1 LGD 0.0976 56 H24 -2.5889 -3.9592 4.1494 H 1 LGD 0.0976 57 H25 -12.4922 -9.1470 8.1908 H 1 LGD 0.1326@<TRIPOS>BOND1 1 2 1 2 1 4 1 3 1 10 1 4 2 3 2 5 2 6 1 6 3 5 1 7 4 5 2 8 4 11 1 9 6 13 1 10 6 16 2 11 7 8 1 12 7 14 1 13 8 9 2 14 9 12 1 15 9 25 1 16 10 23 1 17 11 21 1 18 12 14 ar 19 12 26 ar 20 13 17 1 21 14 28 ar 22 15 19 2 23 15 21 1 24 15 22 am 25 16 18 1 26 17 18 2 27 20 23 1 28 20 27 1 29 22 24 1 30 23 29 1 31 24 25 1 32 26 30 ar 33 27 31 1 34 28 32 ar 35 29 31 1 36 30 32 ar 37 7 33 1 38 8 34 1 39 10 35 1 40 10 36 1 41 16 37 1 42 17 38 1 43 18 39 1 44 21 40 1 45 21 41 1 46 22 42 1 47 23 43 1 48 24 44 1 49 24 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 32 57 1