@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1610-04372623-01 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>MOLECULEHTS1610-04372623-01 57 61 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 -3.1579 -0.7004 0.0647 N.ar 1 LGD -0.1111 2 C1 -4.4882 -0.6049 -0.1608 C.ar 1 LGD -0.0161 3 N2 -5.0659 0.5753 0.1545 N.ar 1 LGD -0.0690 4 C2 -2.9437 0.5476 0.5434 C.ar 1 LGD -0.2987 5 N3 -4.0483 1.3320 0.6087 N.ar 1 LGD -0.0178 6 C3 -5.3287 -1.7295 -0.6916 C.ar 1 LGD -0.3206 7 N4 7.2751 3.5511 0.0441 N.ar 1 LGD -0.1851 8 C4 5.9142 3.3764 0.0047 C.ar 1 LGD -0.1001 9 C5 5.6276 2.0093 -0.0536 C.ar 1 LGD -0.1509 10 C6 -2.2259 -1.8335 -0.0668 C.3 1 LGD 0.0040 11 S1 -1.4258 1.1278 1.0564 S.3 1 LGD 0.2896 12 C7 6.9340 1.3407 -0.0452 C.ar 1 LGD -0.0948 13 S2 -4.8452 -2.7733 -1.9575 S.3 1 LGD 0.4787 14 C8 7.8731 2.3305 0.0136 C.ar 1 LGD -0.0113 15 C9 0.6126 2.2147 -0.4349 C.2 1 LGD 0.3056 16 C10 -6.6068 -1.9877 -0.2097 C.ar 1 LGD -0.0933 17 C11 -6.3115 -3.6414 -1.8638 C.ar 1 LGD -0.3863 18 C12 -7.1926 -3.1538 -0.9092 C.ar 1 LGD -0.1492 19 O1 0.5035 3.4718 -0.4342 O.2 1 LGD -0.3554 20 O2 -1.6323 -4.0301 0.8261 O.3 1 LGD -0.2858 21 C13 -0.5816 1.2910 -0.5512 C.3 1 LGD -0.3132 22 N5 1.8188 1.6042 -0.3298 N.am 1 LGD -0.3822 23 C14 -2.6538 -3.0170 0.8212 C.3 1 LGD 0.0083 24 C15 3.0901 2.3282 -0.2296 C.3 1 LGD -0.0057 25 C16 4.2654 1.3458 -0.1200 C.3 1 LGD -0.0974 26 C17 7.3184 -0.0963 -0.0883 C.ar 1 LGD -0.0754 27 C18 -1.6984 -4.7951 2.0486 C.3 1 LGD -0.0165 28 C19 9.3358 2.0650 0.0375 C.ar 1 LGD -0.1372 29 C20 -2.8337 -2.6818 2.3049 C.3 1 LGD -0.1885 30 C21 8.6900 -0.3855 -0.0666 C.ar 1 LGD -0.1601 31 C22 -2.7196 -4.0716 2.9383 C.3 1 LGD -0.1956 32 C23 9.7221 0.7191 -0.0029 C.ar 1 LGD -0.1126 33 H1 7.7537 4.4394 0.0876 H 1 LGD 0.2550 34 H2 5.2568 4.2372 0.0189 H 1 LGD 0.1689 35 H3 -1.2253 -1.5193 0.2281 H 1 LGD 0.1226 36 H4 -2.1869 -2.1489 -1.1089 H 1 LGD 0.1226 37 H5 -7.0989 -1.4399 0.5816 H 1 LGD 0.1753 38 H6 -6.4287 -4.4797 -2.5392 H 1 LGD 0.1695 39 H7 -8.1661 -3.5718 -0.6996 H 1 LGD 0.1627 40 H8 -1.2502 1.7411 -1.2854 H 1 LGD 0.1228 41 H9 -0.2346 0.3204 -0.9070 H 1 LGD 0.1228 42 H10 1.8401 0.5946 -0.3315 H 1 LGD 0.2239 43 H11 -3.5718 -3.4701 0.4481 H 1 LGD 0.1002 44 H12 3.0689 2.9716 0.6508 H 1 LGD 0.0964 45 H13 3.2173 2.9497 -1.1168 H 1 LGD 0.0964 46 H14 4.1392 0.7374 0.7752 H 1 LGD 0.0879 47 H15 4.2549 0.6812 -0.9836 H 1 LGD 0.0879 48 H16 6.5760 -0.8794 -0.1337 H 1 LGD 0.1367 49 H17 -2.0195 -5.8156 1.8379 H 1 LGD 0.0912 50 H18 -0.7138 -4.7997 2.5165 H 1 LGD 0.0912 51 H19 10.0622 2.8636 0.0827 H 1 LGD 0.1369 52 H20 -2.0265 -2.0369 2.6526 H 1 LGD 0.1069 53 H21 -3.8019 -2.2245 2.5071 H 1 LGD 0.1069 54 H22 9.0164 -1.4146 -0.0958 H 1 LGD 0.1312 55 H23 -3.6798 -4.5851 2.8833 H 1 LGD 0.0976 56 H24 -2.3882 -4.0163 3.9743 H 1 LGD 0.0976 57 H25 10.7721 0.4662 0.0116 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