@<TRIPOS>COMMENTLIGANDBOX_ID = HTS2204-04231180-02 SOURCE = Namiki2204 SOURCE_ID = NS-019377611-0000 MOLECULAR_FORMULA = C18H15NO3S MOLECULAR_WEIGHT = 325.387 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 0 NUM_OF_ACCEPTOR = 4 NUM_OF_CHIRAL_ATOMS = 2 TPSA = 67.1600 HOMO = -9.0233 LUMO = -0.9811 mLOGS = -2.752 mLOGD = 2.053 mLOGPA = -4.570@<TRIPOS>MOLECULEHTS2204-04231180-02 38 40 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 C1 0.5543 -0.7507 0.4955 C.3 1 LGD -0.1856 2 C2 3.1510 -0.9239 0.5372 C.ar 1 LGD -0.1579 3 C3 1.9319 -0.3563 -0.0948 C.2 1 LGD 0.6286 4 C4 -0.6683 -0.7307 -0.4651 C.2 1 LGD 0.5949 5 S1 4.7686 -0.5272 -0.0505 S.3 1 LGD -0.0453 6 C5 -0.8829 0.4605 -1.4473 C.3 1 LGD -0.1861 7 C6 3.2129 -1.7715 1.6250 C.ar 1 LGD -0.0837 8 C7 0.2746 -0.0234 1.7414 C.1 1 LGD 0.2161 9 O1 -1.9424 1.9420 0.1689 O.3 1 LGD -0.3441 10 N1 0.0787 0.5316 2.7323 N.1 1 LGD -0.3244 11 C8 5.4890 -1.5215 1.2021 C.ar 1 LGD -0.0133 12 C9 -2.2191 0.3684 -2.2379 C.3 1 LGD -0.0166 13 C10 4.5448 -2.1105 2.0017 C.ar 1 LGD -0.1756 14 C11 -3.4124 0.8408 -1.4129 C.ar 1 LGD -0.1491 15 C12 -0.8311 1.8411 -0.7429 C.3 1 LGD 0.1606 16 C13 -3.2148 1.6073 -0.2441 C.ar 1 LGD 0.1409 17 O2 2.0400 0.4164 -1.0296 O.2 1 LGD -0.5187 18 O3 -1.4723 -1.6471 -0.4143 O.2 1 LGD -0.4878 19 C14 6.9693 -1.7005 1.4054 C.3 1 LGD -0.0301 20 C15 -4.7221 0.5311 -1.8223 C.ar 1 LGD -0.0922 21 C16 -4.3150 2.0344 0.5163 C.ar 1 LGD -0.1471 22 C17 -5.8221 0.9730 -1.0690 C.ar 1 LGD -0.1596 23 C18 -5.6192 1.7215 0.1015 C.ar 1 LGD -0.1022 24 H1 0.6488 -1.8056 0.7781 H 1 LGD 0.1065 25 H2 -0.0849 0.4155 -2.1960 H 1 LGD 0.0933 26 H3 2.3534 -2.1475 2.1672 H 1 LGD 0.1560 27 H4 -2.1409 1.0011 -3.1315 H 1 LGD 0.0609 28 H5 -2.3775 -0.6530 -2.6074 H 1 LGD 0.0609 29 H6 4.7774 -2.7596 2.8387 H 1 LGD 0.1608 30 H7 -0.9056 2.6338 -1.4981 H 1 LGD 0.0683 31 H8 0.1131 1.9802 -0.2041 H 1 LGD 0.0683 32 H9 7.1941 -2.6616 1.8845 H 1 LGD 0.0528 33 H10 7.5026 -1.6708 0.4470 H 1 LGD 0.0528 34 H11 7.3742 -0.9025 2.0402 H 1 LGD 0.0528 35 H12 -4.8874 -0.0493 -2.7258 H 1 LGD 0.1319 36 H13 -4.1575 2.6183 1.4185 H 1 LGD 0.1461 37 H14 -6.8314 0.7350 -1.3924 H 1 LGD 0.1319 38 H15 -6.4711 2.0621 0.6832 H 1 LGD 0.1350@<TRIPOS>BOND1 2 3 1 2 1 3 1 3 1 4 1 4 2 5 1 5 4 6 1 6 2 7 2 7 1 8 1 8 9 15 1 9 8 10 3 10 5 11 1 11 6 12 1 12 7 13 1 13 12 14 1 14 6 15 1 15 14 16 ar 16 3 17 2 17 4 18 2 18 11 19 1 19 14 20 ar 20 16 21 ar 21 20 22 ar 22 21 23 ar 23 11 13 2 24 9 16 1 25 22 23 ar 26 1 24 1 27 6 25 1 28 7 26 1 29 12 27 1 30 12 28 1 31 13 29 1 32 15 30 1 33 15 31 1 34 19 32 1 35 19 33 1 36 19 34 1 37 20 35 1 38 21 36 1 39 22 37 1 40 23 38 1