@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2017-01190345-01 SOURCE = Kishida2017 SOURCE_ID = KL-001-1468-851 Molecular_Formula = C20H21BrN6O Num_H_Acceptors = 5 Num_H_Donors = 3 Molecular_Weight = 441.32433 MOLECULAR_FORMULA = C20H22N6OBr MOLECULAR_WEIGHT = 442.341 MOLECULAR_CHARGE = 1 NUM_OF_DONOR = 4 NUM_OF_ACCEPTOR = 3 NUM_OF_CHIRAL_ATOMS = 0 TPSA = 88.4500 HOMO = -11.5835 LUMO = -3.2321 LOGP = 4.232 LOGS = -6.150@<TRIPOS>MOLECULEKSH2017-01190345-01 50 53 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 -0.3998 -1.8020 -0.2519 C.ar 1 LGD 0.2192 2 N1 -1.1438 -0.8260 0.3511 N.ar 1 LGD -0.7372 3 N2 -2.1998 -2.7440 0.4011 N.ar 1 LGD -0.1117 4 C2 -1.0118 -3.0280 -0.2539 C.ar 1 LGD -0.1392 5 C3 -2.2558 -1.4030 0.7581 C.ar 1 LGD 0.4112 6 C4 0.9362 -1.5690 -0.8389 C.2 1 LGD 0.5987 7 C5 -3.2058 -3.6750 0.6611 C.ar 1 LGD -0.0252 8 C6 -3.4998 -4.6780 -0.2839 C.ar 1 LGD -0.1049 9 O1 1.5802 -2.4750 -1.3419 O.2 1 LGD -0.5661 10 C7 -4.5178 -5.6090 -0.0189 C.ar 1 LGD -0.0125 11 Br1 -4.9248 -6.9640 -1.3009 Br 1 LGD -0.0402 12 C8 -3.9308 -3.6100 1.8671 C.ar 1 LGD -0.1229 13 C9 -4.9448 -4.5470 2.1271 C.ar 1 LGD -0.1073 14 C10 -5.2398 -5.5450 1.1851 C.ar 1 LGD -0.0859 15 N3 -0.5018 3.8270 0.9121 N.4 1 LGD -0.7532 16 C11 3.1982 1.3950 -0.7859 C.ar 1 LGD 0.4998 17 N4 2.5812 2.0160 0.2861 N.pl3 1 LGD -0.8306 18 N5 4.3232 1.9520 -1.2869 N.ar 1 LGD -0.6796 19 C12 0.4062 3.3480 1.9781 C.3 1 LGD 0.1140 20 C13 -0.0808 3.3550 -0.4249 C.3 1 LGD 0.1140 21 C14 2.6332 0.2070 -1.3199 C.ar 1 LGD -0.0329 22 C15 1.3332 3.8910 -0.7539 C.3 1 LGD -0.1048 23 C16 1.8442 3.8700 1.7341 C.3 1 LGD -0.1048 24 C17 2.3622 3.4760 0.3291 C.3 1 LGD 0.1766 25 N6 1.4472 -0.2760 -0.7599 N.am 1 LGD -0.4655 26 C18 4.9292 1.3680 -2.3359 C.ar 1 LGD 0.3969 27 C19 3.2682 -0.3800 -2.4389 C.ar 1 LGD -0.0964 28 C20 4.4362 0.2070 -2.9459 C.ar 1 LGD -0.2103 29 H1 -0.7268 -4.0050 -0.6249 H 1 LGD 0.2135 30 H2 -3.0918 -0.9440 1.2711 H 1 LGD 0.0717 31 H3 -2.9548 -4.7320 -1.2219 H 1 LGD 0.1605 32 H4 -3.7068 -2.8480 2.6081 H 1 LGD 0.1420 33 H5 -5.5008 -4.4990 3.0581 H 1 LGD 0.1565 34 H6 -6.0258 -6.2660 1.3881 H 1 LGD 0.1671 35 H7 -1.4358 3.4900 1.1001 H 1 LGD 0.4510 36 H8 1.7492 1.5520 0.6201 H 1 LGD 0.3948 37 H9 0.0432 3.7100 2.9421 H 1 LGD 0.1105 38 H10 0.4012 2.2570 1.9861 H 1 LGD 0.1105 39 H11 -0.0788 2.2640 -0.4359 H 1 LGD 0.1105 40 H12 -0.7938 3.7140 -1.1699 H 1 LGD 0.1105 41 H13 1.6472 3.5320 -1.7419 H 1 LGD 0.0871 42 H14 1.2962 4.9870 -0.8159 H 1 LGD 0.0871 43 H15 1.8512 4.9630 1.8281 H 1 LGD 0.0871 44 H16 2.5182 3.4810 2.5091 H 1 LGD 0.0871 45 H17 3.3142 3.9910 0.1431 H 1 LGD 0.0795 46 H18 0.9442 0.3590 -0.1579 H 1 LGD 0.3380 47 H19 5.8312 1.8540 -2.7059 H 1 LGD 0.0407 48 H20 2.8672 -1.2520 -2.9429 H 1 LGD 0.1792 49 H21 4.9432 -0.2240 -3.8039 H 1 LGD 0.1649 50 H22 -0.5138 4.8370 0.9171 H 1 LGD 0.4510@<TRIPOS>BOND1 1 2 1 2 3 4 1 3 1 4 2 4 2 5 2 5 1 6 1 6 3 7 1 7 7 8 ar 8 6 9 2 9 8 10 ar 10 10 11 1 11 7 12 ar 12 12 13 ar 13 10 14 ar 14 3 5 1 15 13 14 ar 16 16 17 1 17 17 24 1 18 16 18 ar 19 15 19 1 20 15 20 1 21 16 21 ar 22 20 22 1 23 19 23 1 24 22 24 1 25 21 25 1 26 18 26 ar 27 21 27 ar 28 27 28 ar 29 23 24 1 30 26 28 ar 31 6 25 am 32 4 29 1 33 5 30 1 34 8 31 1 35 12 32 1 36 13 33 1 37 14 34 1 38 15 35 1 39 17 36 1 40 19 37 1 41 19 38 1 42 20 39 1 43 20 40 1 44 22 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 27 48 1 52 28 49 1 53 15 50 1