@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1610-05288771-01 SOURCE = Namiki1610 SOURCE_ID = NS-017885461-0000 MOLECULAR_FORMULA = C14H18N4O3S MOLECULAR_WEIGHT = 322.388 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 2 NUM_OF_ACCEPTOR = 4 HOMO = -9.2871 LUMO = -1.4259 NUM_OF_CHIRAL_ATOMS = 0 LOGS = ? LOGP = 2.3316 NOTE =@<TRIPOS>MOLECULEHTS1610-05288771-01 40 41 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 -4.5389 0.8363 0.2623 C.ar 1 LGD 0.0834 2 N1 -5.0958 2.0730 0.3606 N.ar 1 LGD -0.1060 3 S1 4.6229 -3.6216 0.6691 S.O2 1 LGD 2.4921 4 N2 -6.4359 2.0574 0.2202 N.ar 1 LGD -0.0729 5 C2 -5.5936 -0.0394 0.0582 C.ar 1 LGD -0.2784 6 N3 -3.1952 0.4363 0.3535 N.am 1 LGD -0.3296 7 C3 -2.1684 0.8562 -0.4212 C.2 1 LGD 0.4133 8 C4 -6.8306 0.7776 0.0238 C.ar 1 LGD -0.1009 9 C5 3.3691 -2.4587 0.2166 C.ar 1 LGD -0.7002 10 O1 4.2467 -4.1646 2.0047 O.2 1 LGD -0.8512 11 O2 5.9593 -3.0014 0.4432 O.2 1 LGD -0.8512 12 N4 -0.9959 0.2442 -0.1382 N.am 1 LGD -0.4088 13 O3 -2.2937 1.7210 -1.3319 O.2 1 LGD -0.4055 14 C6 2.0510 -2.8890 0.0681 C.ar 1 LGD -0.0276 15 C7 3.7209 -1.0176 0.0220 C.ar 1 LGD -0.0276 16 C8 4.4147 -4.9452 -0.4770 C.3 1 LGD -0.8059 17 C9 0.2451 0.4527 -0.8911 C.3 1 LGD 0.0489 18 C10 1.3049 -0.5558 -0.4863 C.ar 1 LGD -0.0534 19 C11 -4.3435 3.3079 0.6057 C.3 1 LGD -0.0528 20 C12 0.9910 -1.9090 -0.3195 C.ar 1 LGD -0.1431 21 C13 2.7222 -0.1020 -0.3064 C.ar 1 LGD -0.1431 22 C14 -8.2557 0.3206 -0.1901 C.3 1 LGD -0.1273 23 H1 -5.5278 -1.1107 -0.0629 H 1 LGD 0.1565 24 H2 -3.0146 -0.3118 1.0065 H 1 LGD 0.2374 25 H3 -0.9888 -0.4320 0.6117 H 1 LGD 0.2245 26 H4 1.7909 -3.9259 0.2219 H 1 LGD 0.1552 27 H5 4.7390 -0.6788 0.1452 H 1 LGD 0.1552 28 H6 3.6232 -5.6032 -0.1175 H 1 LGD 0.1466 29 H7 5.3512 -5.4980 -0.5497 H 1 LGD 0.1466 30 H8 4.1464 -4.5357 -1.4508 H 1 LGD 0.1466 31 H9 0.6124 1.4616 -0.7004 H 1 LGD 0.1097 32 H10 0.0468 0.3470 -1.9581 H 1 LGD 0.1097 33 H11 -5.0122 4.0738 0.9996 H 1 LGD 0.1004 34 H12 -3.9097 3.6613 -0.3296 H 1 LGD 0.1004 35 H13 -3.5470 3.1294 1.3295 H 1 LGD 0.1004 36 H14 -0.0202 -2.2588 -0.4683 H 1 LGD 0.1455 37 H15 2.9766 0.9394 -0.4399 H 1 LGD 0.1455 38 H16 -8.9182 1.1836 -0.2476 H 1 LGD 0.0892 39 H17 -8.5615 -0.3142 0.6403 H 1 LGD 0.0892 40 H18 -8.3196 -0.2441 -1.1191 H 1 LGD 0.0892@<TRIPOS>BOND1 1 2 1 2 3 9 1 3 2 4 1 4 1 5 2 5 1 6 1 6 6 7 am 7 5 8 1 8 9 14 ar 9 3 10 2 10 3 11 2 11 7 12 am 12 7 13 2 13 14 20 ar 14 15 21 ar 15 3 16 1 16 12 17 1 17 17 18 1 18 2 19 1 19 18 20 ar 20 18 21 ar 21 8 22 1 22 4 8 2 23 9 15 ar 24 5 23 1 25 6 24 1 26 12 25 1 27 14 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 32 17 31 1 33 17 32 1 34 19 33 1 35 19 34 1 36 19 35 1 37 20 36 1 38 21 37 1 39 22 38 1 40 22 39 1 41 22 40 1