@<TRIPOS>COMMENTLIGANDBOX_ID = HTS2204-04822029-02 SOURCE = Namiki2204 SOURCE_ID = NS-020189360-0000 MOLECULAR_FORMULA = C17H19N6OFS2 MOLECULAR_WEIGHT = 406.508 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 2 NUM_OF_ACCEPTOR = 5 NUM_OF_CHIRAL_ATOMS = 1 TPSA = 91.7400 HOMO = -9.3631 LUMO = -1.3024 mLOGS = -3.570 mLOGD = 1.798 mLOGPA = -5.643@<TRIPOS>MOLECULEHTS2204-04822029-02 46 49 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 N1 0.8275 0.3081 2.8111 N.ar 1 LGD -0.1754 2 C1 0.6244 -0.9382 2.2907 C.ar 1 LGD 0.4361 3 C2 -0.2577 0.5117 3.6302 C.ar 1 LGD 0.4392 4 N2 -1.0820 -0.5275 3.5468 N.ar 1 LGD -0.3728 5 C3 0.9532 -2.1268 -4.1712 C.ar 1 LGD 0.4714 6 S1 -0.4630 -2.0007 -3.1476 S.3 1 LGD -0.1996 7 N3 -0.5459 -1.4292 2.6401 N.ar 1 LGD -0.3184 8 C4 0.6212 -1.5667 -1.8598 C.ar 1 LGD 0.3918 9 N4 1.8942 -1.5220 -2.2078 N.ar 1 LGD -0.3066 10 N5 2.0843 -1.8607 -3.5323 N.ar 1 LGD -0.3309 11 C5 0.9177 -2.5074 -5.6059 C.ar 1 LGD -0.1750 12 S2 1.4422 -1.4089 0.8043 S.3 1 LGD -0.2755 13 C6 0.1159 -1.2083 -0.4800 C.3 1 LGD -0.0064 14 N6 1.8849 1.2188 2.5128 N.pl3 1 LGD -0.7669 15 C7 -0.2827 -2.7194 -6.3369 C.ar 1 LGD 0.1441 16 C8 -0.5266 1.7789 4.4185 C.3 1 LGD -0.0783 17 O1 -2.3642 3.7853 5.3733 O.3 1 LGD -0.4222 18 F1 -1.4963 -2.5671 -5.7684 F 1 LGD -0.1339 19 C9 2.1431 -2.6707 -6.2973 C.ar 1 LGD -0.0577 20 C10 -0.4605 0.2283 -0.4652 C.3 1 LGD -0.0973 21 C11 -1.4633 4.1594 4.3115 C.3 1 LGD 0.1388 22 C12 -1.7919 2.8887 6.3472 C.3 1 LGD 0.1388 23 C13 -0.2459 -3.0815 -7.6939 C.ar 1 LGD -0.1707 24 C14 -1.4592 1.5524 5.6418 C.3 1 LGD -0.1078 25 C15 -1.1068 2.8896 3.5029 C.3 1 LGD -0.1078 26 C16 2.1732 -3.0380 -7.6516 C.ar 1 LGD -0.1519 27 C17 0.9792 -3.2442 -8.3521 C.ar 1 LGD -0.0854 28 H1 -0.6920 -1.9051 -0.2233 H 1 LGD 0.1001 29 H2 2.7605 0.8697 2.8775 H 1 LGD 0.4093 30 H3 1.8332 1.5084 1.5459 H 1 LGD 0.4093 31 H4 0.4317 2.1443 4.8110 H 1 LGD 0.0635 32 H5 3.0910 -2.5222 -5.7876 H 1 LGD 0.1638 33 H6 -1.2266 0.3443 -1.2421 H 1 LGD 0.0522 34 H7 -0.9339 0.4599 0.4962 H 1 LGD 0.0522 35 H8 0.3281 0.9684 -0.6492 H 1 LGD 0.0522 36 H9 -1.9453 4.8925 3.6529 H 1 LGD 0.0498 37 H10 -0.5531 4.6111 4.7269 H 1 LGD 0.0498 38 H11 -2.5105 2.7094 7.1566 H 1 LGD 0.0498 39 H12 -0.8828 3.3264 6.7794 H 1 LGD 0.0498 40 H13 -1.1738 -3.2351 -8.2376 H 1 LGD 0.1532 41 H14 -0.9824 0.8672 6.3542 H 1 LGD 0.0594 42 H15 -2.3976 1.0819 5.3201 H 1 LGD 0.0594 43 H16 -2.0067 2.5187 2.9951 H 1 LGD 0.0594 44 H17 -0.3818 3.1470 2.7203 H 1 LGD 0.0594 45 H18 3.1263 -3.1633 -8.1576 H 1 LGD 0.1445 46 H19 1.0029 -3.5270 -9.4008 H 1 LGD 0.1432@<TRIPOS>BOND1 1 2 1 2 1 3 1 3 3 4 2 4 5 6 1 5 6 8 1 6 2 7 2 7 8 13 1 8 8 9 2 9 9 10 1 10 5 11 1 11 2 12 1 12 12 13 1 13 1 14 1 14 11 15 ar 15 3 16 1 16 17 21 1 17 15 18 1 18 11 19 ar 19 13 20 1 20 21 25 1 21 22 24 1 22 15 23 ar 23 16 24 1 24 16 25 1 25 19 26 ar 26 23 27 ar 27 4 7 1 28 17 22 1 29 5 10 2 30 26 27 ar 31 13 28 1 32 14 29 1 33 14 30 1 34 16 31 1 35 19 32 1 36 20 33 1 37 20 34 1 38 20 35 1 39 21 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 27 46 1