@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2016-00283766-01 SOURCE = Kishida2016 SOURCE_ID = KS122-0305518 SUPPLIER = ChemBridge IDNUMBER = 7515886 MOLECULAR_FORMULA = C26H28N4OS MOLECULAR_WEIGHT = 444.602 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 3 HOMO = -8.4095 LUMO = -0.4791 NUM_OF_CHIRAL_ATOMS = 0 LOGS = -8.8224 LOGP = 6.3345 NOTE = ChemBridge_7515886;VitasMLab_STK127735;@<TRIPOS>MOLECULEKSH2016-00283766-01 60 63 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 -0.2319 1.8632 0.1925 N.ar 1 LGD -0.1056 2 C1 -1.2438 2.3060 -0.5885 C.ar 1 LGD -0.0989 3 C2 0.8213 2.4438 -0.4250 C.ar 1 LGD -0.2533 4 N2 -0.8503 3.1013 -1.6124 N.ar 1 LGD -0.0707 5 N3 0.4895 3.1894 -1.5062 N.ar 1 LGD -0.1027 6 C3 2.4527 7.4066 -0.1007 C.ar 1 LGD 0.0453 7 C4 -2.7011 1.9111 -0.3922 C.3 1 LGD -0.0407 8 N4 2.8976 6.1264 -0.4882 N.am 1 LGD -0.3258 9 C5 -3.6274 3.0578 0.0092 C.ar 1 LGD -0.0736 10 S1 2.4398 2.2098 0.0754 S.3 1 LGD 0.2783 11 C6 2.7506 4.9745 0.2116 C.2 1 LGD 0.2990 12 C7 -5.1210 2.9207 -0.1447 C.ar 1 LGD -0.0185 13 C8 3.3954 8.4124 0.1695 C.ar 1 LGD -0.0560 14 C9 0.9713 7.6609 0.0368 C.ar 1 LGD -0.0560 15 O1 2.2085 4.9561 1.3514 O.2 1 LGD -0.3542 16 C10 3.2775 3.7358 -0.4857 C.3 1 LGD -0.2814 17 C11 -0.2692 0.9707 1.3577 C.3 1 LGD -0.0524 18 C12 -5.9981 4.0860 0.1909 C.ar 1 LGD -0.0333 19 C13 -3.1194 4.2454 0.5556 C.ar 1 LGD -0.1064 20 C14 -4.0061 5.4026 0.9018 C.ar 1 LGD -0.1265 21 C15 1.5448 9.9350 0.9281 C.ar 1 LGD -0.1266 22 C16 -5.7114 1.7234 -0.5672 C.ar 1 LGD -0.1290 23 C17 0.5506 8.8815 0.5723 C.ar 1 LGD -0.1323 24 C18 2.9035 9.7212 0.7164 C.ar 1 LGD -0.1323 25 C19 4.8912 8.1695 -0.0305 C.3 1 LGD -0.1191 26 C20 -0.0500 6.6103 -0.3949 C.3 1 LGD -0.1191 27 C21 -5.3839 5.3407 0.7108 C.ar 1 LGD -0.1231 28 C22 -7.3834 4.0029 0.0514 C.ar 1 LGD -0.1173 29 C23 5.7758 9.4179 -0.1721 C.3 1 LGD -0.2061 30 C24 -1.3731 7.1363 -0.9705 C.3 1 LGD -0.2061 31 C25 -7.1978 1.6290 -0.7114 C.ar 1 LGD -0.1290 32 C26 -8.0037 2.7285 -0.4215 C.ar 1 LGD -0.1319 33 H1 -2.7799 1.1276 0.3594 H 1 LGD 0.1040 34 H2 -3.0453 1.4986 -1.3394 H 1 LGD 0.1040 35 H3 3.3896 6.0874 -1.3691 H 1 LGD 0.2285 36 H4 3.1350 3.8711 -1.5584 H 1 LGD 0.1381 37 H5 4.3434 3.6836 -0.2633 H 1 LGD 0.1381 38 H6 0.7378 0.7737 1.7234 H 1 LGD 0.1069 39 H7 -0.7330 0.0253 1.0753 H 1 LGD 0.1069 40 H8 -0.8522 1.4338 2.1543 H 1 LGD 0.1069 41 H9 -2.0600 4.3573 0.7266 H 1 LGD 0.1414 42 H10 -3.5669 6.3068 1.2966 H 1 LGD 0.1356 43 H11 1.2061 10.8753 1.3377 H 1 LGD 0.1325 44 H12 -5.1164 0.8512 -0.7892 H 1 LGD 0.1312 45 H13 -0.4978 9.0886 0.7217 H 1 LGD 0.1356 46 H14 3.5956 10.5076 0.9752 H 1 LGD 0.1356 47 H15 5.0294 7.5813 -0.9371 H 1 LGD 0.0909 48 H16 5.2570 7.5766 0.8073 H 1 LGD 0.0909 49 H17 -0.2656 5.9686 0.4580 H 1 LGD 0.0909 50 H18 0.3967 5.9918 -1.1704 H 1 LGD 0.0909 51 H19 -6.0025 6.1918 0.9565 H 1 LGD 0.1362 52 H20 -8.0109 4.8476 0.2964 H 1 LGD 0.1370 53 H21 6.7931 9.1191 -0.4220 H 1 LGD 0.0760 54 H22 5.8025 9.9752 0.7631 H 1 LGD 0.0760 55 H23 5.3948 10.0593 -0.9663 H 1 LGD 0.0760 56 H24 -1.9599 7.6266 -0.1957 H 1 LGD 0.0760 57 H25 -1.9535 6.3042 -1.3671 H 1 LGD 0.0760 58 H26 -1.1759 7.8414 -1.7769 H 1 LGD 0.0760 59 H27 -7.6477 0.7043 -1.0421 H 1 LGD 0.1332 60 H28 -9.0762 2.6561 -0.5278 H 1 LGD 0.1340@<TRIPOS>BOND1 1 2 1 2 1 3 1 3 2 4 2 4 3 5 2 5 6 8 1 6 2 7 1 7 8 11 am 8 7 9 1 9 3 10 1 10 11 16 1 11 9 12 1 12 6 13 ar 13 6 14 ar 14 11 15 2 15 10 16 1 16 1 17 1 17 12 18 ar 18 9 19 2 19 19 20 1 20 21 23 ar 21 12 22 ar 22 14 23 ar 23 13 24 ar 24 13 25 1 25 14 26 1 26 20 27 2 27 18 28 ar 28 25 29 1 29 26 30 1 30 22 31 ar 31 31 32 ar 32 4 5 1 33 18 27 1 34 28 32 ar 35 21 24 ar 36 7 33 1 37 7 34 1 38 8 35 1 39 16 36 1 40 16 37 1 41 17 38 1 42 17 39 1 43 17 40 1 44 19 41 1 45 20 42 1 46 21 43 1 47 22 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 30 58 1 62 31 59 1 63 32 60 1