@<TRIPOS>COMMENTLIGANDBOX_ID = HTS2204-06365883-02 SOURCE = Namiki2204 SOURCE_ID = NS-024150465-0000 MOLECULAR_FORMULA = C15H18N4O2S2 MOLECULAR_WEIGHT = 350.465 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 4 NUM_OF_CHIRAL_ATOMS = 0 TPSA = 76.3600 HOMO = -8.7523 LUMO = -1.3916 mLOGS = -2.328 mLOGD = 1.671 mLOGPA = -5.228@<TRIPOS>MOLECULEHTS2204-06365883-02 41 43 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 N1 -0.9177 0.6992 -2.3530 N.ar 1 LGD 0.0613 2 C1 0.4684 0.6143 -2.3108 C.ar 1 LGD -0.3380 3 S1 1.3978 -0.9155 -2.1724 S.O2 1 LGD 1.2868 4 C2 -1.2672 2.0169 -2.4206 C.ar 1 LGD 0.4658 5 N2 -0.2227 2.8010 -2.2765 N.ar 1 LGD -0.6352 6 C3 0.8345 1.9417 -2.2977 C.ar 1 LGD 0.4447 7 S2 -2.7755 2.2752 -1.5982 S.3 1 LGD -0.1867 8 N3 -1.8190 -0.1886 -1.8471 N.ar 1 LGD -0.4270 9 C4 -2.8430 0.5009 -1.4350 C.ar 1 LGD 0.4427 10 N4 0.6260 -1.7752 -0.8845 N.pl3 1 LGD -0.6996 11 O1 2.7502 -0.5990 -1.7059 O.2 1 LGD -0.5647 12 O2 1.1317 -1.7563 -3.3419 O.2 1 LGD -0.5647 13 C5 -0.3484 -1.7778 2.6777 C.ar 1 LGD -0.0426 14 C6 0.5253 -1.3372 0.4304 C.ar 1 LGD 0.1873 15 C7 -0.1906 -2.1473 1.3284 C.ar 1 LGD -0.1821 16 C8 0.2208 -0.5700 3.1397 C.ar 1 LGD -0.1144 17 C9 0.9240 0.2492 2.2383 C.ar 1 LGD -0.0838 18 C10 2.2609 2.4333 -2.2243 C.3 1 LGD -0.1324 19 C11 1.0745 -0.1255 0.8951 C.ar 1 LGD -0.1901 20 C12 -4.0468 -0.1186 -0.7806 C.3 1 LGD -0.1421 21 C13 -1.1303 -2.6925 3.6178 C.3 1 LGD -0.0463 22 C14 0.0903 -0.1403 4.5992 C.3 1 LGD -0.0398 23 C15 3.0129 2.2485 -3.5600 C.3 1 LGD -0.0829 24 H1 0.1232 -2.6095 -1.1418 H 1 LGD 0.4595 25 H2 -0.6289 -3.0764 0.9742 H 1 LGD 0.1312 26 H3 1.3604 1.1839 2.5793 H 1 LGD 0.1363 27 H4 2.2705 3.5000 -1.9657 H 1 LGD 0.0707 28 H5 2.8052 1.9290 -1.4179 H 1 LGD 0.0707 29 H6 1.6195 0.5402 0.2373 H 1 LGD 0.1394 30 H7 -4.1420 0.2199 0.2586 H 1 LGD 0.0704 31 H8 -4.9663 0.1542 -1.3126 H 1 LGD 0.0704 32 H9 -3.9764 -1.2140 -0.7703 H 1 LGD 0.0704 33 H10 -1.5192 -3.5752 3.0950 H 1 LGD 0.0422 34 H11 -0.4952 -3.0493 4.4381 H 1 LGD 0.0422 35 H12 -1.9882 -2.1672 4.0559 H 1 LGD 0.0422 36 H13 0.5839 0.8220 4.7844 H 1 LGD 0.0392 37 H14 -0.9626 -0.0303 4.8870 H 1 LGD 0.0392 38 H15 0.5501 -0.8785 5.2682 H 1 LGD 0.0392 39 H16 2.5236 2.8158 -4.3618 H 1 LGD 0.0402 40 H17 4.0468 2.6048 -3.4710 H 1 LGD 0.0402 41 H18 3.0411 1.1925 -3.8556 H 1 LGD 0.0402@<TRIPOS>BOND1 1 2 1 2 2 3 1 3 1 4 1 4 4 5 2 5 2 6 2 6 4 7 1 7 1 8 1 8 8 9 2 9 3 10 1 10 3 11 2 11 3 12 2 12 13 15 ar 13 10 14 1 14 14 15 ar 15 16 17 ar 16 17 19 ar 17 6 18 1 18 14 19 ar 19 9 20 1 20 13 21 1 21 16 22 1 22 18 23 1 23 7 9 1 24 5 6 1 25 13 16 ar 26 10 24 1 27 15 25 1 28 17 26 1 29 18 27 1 30 18 28 1 31 19 29 1 32 20 30 1 33 20 31 1 34 20 32 1 35 21 33 1 36 21 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 23 41 1