@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1710-04646929-01 SOURCE = Namiki1710 SOURCE_ID = NS-020185761-0000 MOLECULAR_FORMULA = C17H20N4OS MOLECULAR_WEIGHT = 328.439 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 3 NUM_OF_CHIRAL_ATOMS = 0 TPSA = 59.8100 HOMO = -9.0455 LUMO = -0.4137 LOGP = 4.045 LOGS = -4.903@<TRIPOS>MOLECULEHTS1710-04646929-01 43 45 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 -0.3540 1.2281 -1.5009 C.ar 1 LGD 0.3583 2 N1 0.5740 0.3041 -1.3069 N.ar 1 LGD -0.6227 3 N2 -0.7110 -0.5029 3.1701 N.ar 1 LGD -0.1850 4 S1 -0.7930 1.4041 -3.2149 S.3 1 LGD -0.0692 5 N3 1.3560 -0.7949 4.1301 N.ar 1 LGD -0.5597 6 C2 0.9560 -0.2949 -2.4669 C.ar 1 LGD 0.3418 7 C3 0.1630 -0.1739 4.2191 C.ar 1 LGD 0.4330 8 C4 0.3500 0.1321 -3.6189 C.ar 1 LGD -0.2015 9 C5 -0.9760 2.0311 -0.3669 C.3 1 LGD 0.1102 10 C6 -1.8790 1.2841 1.9101 C.2 1 LGD 0.6365 11 C7 0.0180 -1.3759 2.4181 C.ar 1 LGD -0.0776 12 N4 -1.3970 1.0271 0.6311 N.am 1 LGD -0.5490 13 C8 -2.0180 0.0881 2.8521 C.3 1 LGD -0.0264 14 C9 1.2350 -1.5279 3.0011 C.ar 1 LGD 0.0700 15 O1 -2.1640 2.4131 2.2691 O.2 1 LGD -0.6110 16 C10 1.9960 -1.3879 -2.4729 C.3 1 LGD -0.1245 17 C11 0.6210 -0.4029 -5.0029 C.3 1 LGD -0.0190 18 C12 -2.2140 2.8411 -0.8489 C.3 1 LGD -0.1173 19 C13 0.1040 2.9771 0.2321 C.3 1 LGD -0.1173 20 C14 -0.3510 -2.0319 1.2361 C.ar 1 LGD -0.1419 21 C15 2.2080 -2.3609 2.4331 C.ar 1 LGD -0.0639 22 C16 0.6100 -2.8749 0.6421 C.ar 1 LGD -0.1056 23 C17 1.8840 -3.0369 1.2371 C.ar 1 LGD -0.1515 24 H1 -0.1200 0.5291 4.9911 H 1 LGD 0.0742 25 H2 -1.2180 0.0601 0.4001 H 1 LGD 0.3369 26 H3 -2.6540 -0.6679 2.3751 H 1 LGD 0.0896 27 H4 -2.5000 0.4201 3.7811 H 1 LGD 0.0896 28 H5 1.5550 -2.3469 -2.7719 H 1 LGD 0.0526 29 H6 2.8110 -1.1559 -3.1709 H 1 LGD 0.0526 30 H7 2.4410 -1.5219 -1.4789 H 1 LGD 0.0526 31 H8 -0.0430 0.0651 -5.7399 H 1 LGD 0.0499 32 H9 1.6550 -0.2009 -5.3079 H 1 LGD 0.0499 33 H10 0.4570 -1.4869 -5.0469 H 1 LGD 0.0499 34 H11 -2.6630 3.4211 -0.0349 H 1 LGD 0.0574 35 H12 -1.9340 3.5541 -1.6349 H 1 LGD 0.0574 36 H13 -2.9870 2.1741 -1.2519 H 1 LGD 0.0574 37 H14 0.5360 3.6111 -0.5529 H 1 LGD 0.0574 38 H15 -0.3130 3.6431 0.9971 H 1 LGD 0.0574 39 H16 0.9200 2.4041 0.6891 H 1 LGD 0.0574 40 H17 -1.3320 -1.8989 0.7881 H 1 LGD 0.1346 41 H18 3.1830 -2.4799 2.8961 H 1 LGD 0.1497 42 H19 0.3720 -3.4009 -0.2779 H 1 LGD 0.1329 43 H20 2.6180 -3.6879 0.7711 H 1 LGD 0.1339@<TRIPOS>BOND1 1 2 2 2 3 13 1 3 1 4 1 4 5 7 2 5 2 6 1 6 3 7 1 7 4 8 1 8 1 9 1 9 10 12 am 10 3 11 1 11 9 12 1 12 10 13 1 13 11 14 ar 14 10 15 2 15 6 16 1 16 8 17 1 17 9 18 1 18 9 19 1 19 11 20 ar 20 14 21 ar 21 20 22 ar 22 21 23 ar 23 6 8 2 24 5 14 1 25 22 23 ar 26 7 24 1 27 12 25 1 28 13 26 1 29 13 27 1 30 16 28 1 31 16 29 1 32 16 30 1 33 17 31 1 34 17 32 1 35 17 33 1 36 18 34 1 37 18 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 19 39 1 42 20 40 1 43 21 41 1 44 22 42 1 45 23 43 1