@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2017-00417443-01 SOURCE = Kishida2017 SOURCE_ID = KL-001-0266-742 Molecular_Formula = C21H18FN7O Num_H_Acceptors = 6 Num_H_Donors = 2 Molecular_Weight = 403.41232 MOLECULAR_FORMULA = C21H18N7OF MOLECULAR_WEIGHT = 403.421 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 2 NUM_OF_ACCEPTOR = 5 NUM_OF_CHIRAL_ATOMS = 0 TPSA = 97.1000 HOMO = -8.6751 LUMO = -1.1515 LOGP = 3.403 LOGS = -5.113@<TRIPOS>MOLECULEKSH2017-00417443-01 48 52 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 -1.7726 -0.8540 0.4954 C.ar 1 LGD -0.3312 2 C2 -2.7586 -1.7170 1.1524 C.ar 1 LGD 0.4660 3 N1 -4.0476 -1.4750 0.9624 N.ar 1 LGD -0.6221 4 C3 -2.1446 0.2190 -0.3326 C.ar 1 LGD 0.0430 5 N2 -3.5186 0.3810 -0.4636 N.ar 1 LGD 0.0253 6 C4 -4.3986 -0.4360 0.1624 C.ar 1 LGD 0.3597 7 C5 -5.6146 0.0470 -0.2106 C.ar 1 LGD -0.2228 8 C6 -5.3746 1.1660 -1.0716 C.ar 1 LGD 0.3926 9 N3 -4.0686 1.3720 -1.2266 N.ar 1 LGD -0.5530 10 C7 -0.3336 -1.1410 0.7234 C.2 1 LGD 0.6964 11 O1 0.0224 -2.0600 1.4394 O.2 1 LGD -0.5784 12 C8 -6.9626 -0.4990 0.2154 C.3 1 LGD -0.0126 13 C9 -8.2836 0.2800 -0.1106 C.3 1 LGD -0.0861 14 C10 -8.0796 0.9810 1.2684 C.3 1 LGD -0.0972 15 C11 -7.4096 -0.3580 1.7094 C.3 1 LGD -0.0861 16 C12 1.9934 -0.4890 0.0974 C.ar 1 LGD -0.2182 17 C13 2.8024 0.6100 -0.2426 C.ar 1 LGD 0.4315 18 N4 4.1454 0.5190 -0.3066 N.ar 1 LGD -0.7108 19 C14 4.7004 -0.6880 -0.0536 C.ar 1 LGD 0.8367 20 N5 4.0094 -1.8020 0.2714 N.ar 1 LGD -0.7108 21 C15 2.6664 -1.7070 0.3394 C.ar 1 LGD 0.4315 22 N6 0.6104 -0.3070 0.1244 N.am 1 LGD -0.4532 23 N7 6.0754 -0.8290 -0.0726 N.pl3 1 LGD -0.6874 24 C16 7.1064 -0.0040 -0.4966 C.ar 1 LGD 0.0909 25 C17 8.3904 -0.1850 0.0584 C.ar 1 LGD 0.0869 26 C18 9.4684 0.6190 -0.3456 C.ar 1 LGD -0.1510 27 C19 9.2764 1.6070 -1.3226 C.ar 1 LGD -0.1142 28 C20 8.0104 1.7820 -1.8996 C.ar 1 LGD -0.1352 29 C21 6.9304 0.9800 -1.4956 C.ar 1 LGD -0.0838 30 F1 8.5964 -1.1330 0.9994 F 1 LGD -0.1439 31 H1 -2.5246 -2.5550 1.7964 H 1 LGD 0.0581 32 H2 -1.4886 0.9020 -0.8566 H 1 LGD 0.1822 33 H3 -6.0786 1.8170 -1.5716 H 1 LGD 0.0616 34 H4 -6.9656 -1.5320 -0.1496 H 1 LGD 0.0822 35 H5 -8.2586 0.9340 -0.9886 H 1 LGD 0.0529 36 H6 -9.1786 -0.3500 -0.1716 H 1 LGD 0.0529 37 H7 -7.4056 1.8460 1.2484 H 1 LGD 0.0494 38 H8 -8.9936 1.2580 1.8044 H 1 LGD 0.0494 39 H9 -6.6036 -0.2690 2.4454 H 1 LGD 0.0529 40 H10 -8.1126 -1.1290 2.0494 H 1 LGD 0.0529 41 H11 2.3714 1.5860 -0.4586 H 1 LGD 0.0477 42 H12 2.1464 -2.6350 0.5634 H 1 LGD 0.0477 43 H13 0.2614 0.5480 -0.2826 H 1 LGD 0.3191 44 H14 6.3964 -1.6630 0.3974 H 1 LGD 0.4423 45 H15 10.4504 0.4750 0.0954 H 1 LGD 0.1502 46 H16 10.1094 2.2290 -1.6386 H 1 LGD 0.1393 47 H17 7.8654 2.5380 -2.6676 H 1 LGD 0.1390 48 H18 5.9714 1.1190 -1.9836 H 1 LGD 0.1577@<TRIPOS>BOND1 1 2 1 2 1 4 2 3 2 3 2 4 3 6 1 5 4 5 1 6 5 6 1 7 6 7 2 8 7 8 1 9 8 9 2 10 5 9 1 11 1 10 1 12 10 11 2 13 7 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 12 15 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 16 21 ar 24 16 22 1 25 19 23 1 26 23 24 1 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 24 29 ar 33 25 30 1 34 10 22 am 35 2 31 1 36 4 32 1 37 8 33 1 38 12 34 1 39 13 35 1 40 13 36 1 41 14 37 1 42 14 38 1 43 15 39 1 44 15 40 1 45 17 41 1 46 21 42 1 47 22 43 1 48 23 44 1 49 26 45 1 50 27 46 1 51 28 47 1 52 29 48 1