@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2210-01304328-01 SOURCE = Kishida2210 IDNUMBER = Y041-3174 SALTDATA = - SUPPLIER = ChemDiv SOURCE_ID = KS122-1611064 LIB = 1 MOLECULAR_FORMULA = C13H13N2O3Br MOLECULAR_WEIGHT = 325.162 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 3 NUM_OF_CHIRAL_ATOMS = 0 TPSA = 60.3300 HOMO = -8.5584 LUMO = -0.0122 mLOGS = -4.085 mLOGD = 2.539 mLOGPA = -5.022@<TRIPOS>MOLECULEKSH2210-01304328-01 32 33 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 N1 -0.6090 -0.9620 -1.8660 N.ar 1 LGD -0.0855 2 C1 -1.6040 -1.5930 -1.1480 C.ar 1 LGD -0.0042 3 C2 -0.9900 -1.0040 -3.2250 C.ar 1 LGD -0.0995 4 C3 -2.5800 -2.0360 -1.9850 C.ar 1 LGD -0.0964 5 C4 -2.2120 -1.6710 -3.3280 C.ar 1 LGD -0.1794 6 C5 0.6180 -0.3640 -1.3100 C.3 1 LGD -0.0010 7 C6 0.4050 1.0020 -0.6400 C.2 1 LGD 0.6367 8 C7 -1.6660 -1.7790 0.2400 C.ar 1 LGD -0.1474 9 C8 2.7200 3.3030 1.3050 C.2 1 LGD 0.6279 10 C9 -3.7060 -2.7170 -1.5070 C.ar 1 LGD -0.0472 11 N2 1.4850 1.5790 0.0080 N.am 1 LGD -0.6049 12 O1 -0.6650 1.5900 -0.6590 O.2 1 LGD -0.5643 13 O2 3.7450 2.6400 1.2550 O.2 1 LGD -0.5335 14 C10 1.3870 2.8850 0.6740 C.3 1 LGD 0.0665 15 C11 -3.8020 -2.9280 -0.1160 C.ar 1 LGD -0.0459 16 C12 -2.7890 -2.4600 0.7550 C.ar 1 LGD -0.0857 17 O3 2.6090 4.5130 1.9300 O.3 1 LGD -0.4273 18 Br1 -5.3130 -3.8510 0.5990 Br 1 LGD -0.1101 19 C13 3.7640 5.0710 2.5850 C.3 1 LGD 0.1303 20 H1 -0.3760 -0.5660 -4.0010 H 1 LGD 0.1673 21 H2 -2.7550 -1.8590 -4.2470 H 1 LGD 0.1621 22 H3 1.0460 -1.0480 -0.5670 H 1 LGD 0.0777 23 H4 1.3530 -0.2370 -2.1140 H 1 LGD 0.0777 24 H5 -0.8850 -1.4130 0.9000 H 1 LGD 0.1361 25 H6 -4.4780 -3.0680 -2.1850 H 1 LGD 0.1499 26 H7 2.3710 1.0930 0.0230 H 1 LGD 0.3297 27 H8 0.6290 2.8480 1.4670 H 1 LGD 0.0863 28 H9 1.0930 3.6570 -0.0480 H 1 LGD 0.0863 29 H10 -2.8750 -2.6250 1.8250 H 1 LGD 0.1442 30 H11 3.5100 6.0410 3.0310 H 1 LGD 0.0512 31 H12 4.1110 4.3990 3.3810 H 1 LGD 0.0512 32 H13 4.5770 5.2180 1.8630 H 1 LGD 0.0512@<TRIPOS>BOND1 1 2 1 2 1 3 1 3 2 4 ar 4 3 5 2 5 1 6 1 6 6 7 1 7 2 8 ar 8 9 14 1 9 4 10 ar 10 7 11 am 11 7 12 2 12 9 13 2 13 11 14 1 14 15 16 ar 15 8 16 ar 16 9 17 1 17 15 18 1 18 17 19 1 19 4 5 1 20 10 15 ar 21 3 20 1 22 5 21 1 23 6 22 1 24 6 23 1 25 8 24 1 26 10 25 1 27 11 26 1 28 14 27 1 29 14 28 1 30 16 29 1 31 19 30 1 32 19 31 1 33 19 32 1