@<TRIPOS>COMMENTLIGANDBOX_ID = HTS2204-02088551-01 SOURCE = Namiki2204 SOURCE_ID = NS-013406660-0000 MOLECULAR_FORMULA = C22H20N5SCl MOLECULAR_WEIGHT = 421.955 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 0 NUM_OF_ACCEPTOR = 3 NUM_OF_CHIRAL_ATOMS = 0 TPSA = 45.1500 HOMO = -10.7737 LUMO = -4.0097 mLOGS = -4.714 mLOGD = 3.112 mLOGPA = -4.741@<TRIPOS>MOLECULEHTS2204-02088551-01 50 54 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 C1 -0.0890 1.3740 0.4710 C.ar 1 LGD -0.3245 2 N1 0.9710 3.1000 -0.9640 N.ar 1 LGD -0.5036 3 C2 -0.7170 2.5880 0.5880 C.ar 1 LGD 0.3774 4 C3 -0.0740 3.5780 -0.2780 C.ar 1 LGD 0.3881 5 S1 1.2550 1.5030 -0.6630 S.3 1 LGD 0.1732 6 C4 -0.5280 0.2920 1.2610 C.ar 1 LGD 0.7292 7 N2 0.0570 -0.9780 1.2290 N.pl3 1 LGD -0.8572 8 N3 -1.5540 0.4730 2.1240 N.ar 1 LGD -0.7253 9 N4 -1.7390 2.7900 1.4410 N.ar 1 LGD -0.6464 10 N5 0.7800 -3.7790 1.2060 N.4 1 LGD -0.6556 11 C5 -0.4680 5.0090 -0.4360 C.ar 1 LGD -0.1334 12 C6 -2.1080 1.7080 2.1660 C.ar 1 LGD 0.6675 13 C7 0.5190 -1.6120 -0.0240 C.3 1 LGD 0.2207 14 C8 0.5650 -1.6230 2.4600 C.3 1 LGD 0.2207 15 C9 0.6120 -5.2480 1.2200 C.3 1 LGD 0.1671 16 C10 0.3620 5.8690 -1.2000 C.ar 1 LGD -0.0760 17 C11 -1.6430 5.5730 0.1260 C.ar 1 LGD -0.0760 18 C12 0.2780 -3.1430 2.4450 C.3 1 LGD 0.0882 19 C13 0.2330 -3.1320 -0.0110 C.3 1 LGD 0.0882 20 C14 -1.1130 7.7570 -0.8040 C.ar 1 LGD 0.0568 21 C15 -1.9570 6.9300 -0.0560 C.ar 1 LGD -0.1342 22 C16 0.0460 7.2250 -1.3790 C.ar 1 LGD -0.1342 23 Cl1 -1.5090 9.4480 -1.0270 Cl 1 LGD -0.0910 24 C17 1.3320 -5.9350 0.0650 C.ar 1 LGD -0.1746 25 C18 0.6020 -6.6310 -0.9170 C.ar 1 LGD -0.1088 26 C19 2.7340 -5.8700 -0.0310 C.ar 1 LGD -0.1088 27 C20 1.2690 -7.2570 -1.9830 C.ar 1 LGD -0.1115 28 C21 3.4010 -6.4950 -1.0980 C.ar 1 LGD -0.1115 29 C22 2.6680 -7.1880 -2.0740 C.ar 1 LGD -0.0834 30 H1 -2.9350 1.8470 2.8600 H 1 LGD 0.0733 31 H2 0.0060 -1.1670 -0.8860 H 1 LGD 0.0851 32 H3 1.5980 -1.4500 -0.1430 H 1 LGD 0.0851 33 H4 1.6470 -1.4610 2.5350 H 1 LGD 0.0851 34 H5 0.0970 -1.1820 3.3490 H 1 LGD 0.0851 35 H6 1.0140 -5.6530 2.1570 H 1 LGD 0.1045 36 H7 -0.4560 -5.4980 1.1890 H 1 LGD 0.1045 37 H8 1.2740 5.4990 -1.6590 H 1 LGD 0.1566 38 H9 -2.3500 4.9840 0.6920 H 1 LGD 0.1566 39 H10 -0.8050 -3.3010 2.5290 H 1 LGD 0.1125 40 H11 0.7540 -3.6010 3.3220 H 1 LGD 0.1125 41 H12 0.6740 -3.5780 -0.9110 H 1 LGD 0.1125 42 H13 -0.8530 -3.2900 -0.0550 H 1 LGD 0.1125 43 H14 -2.8630 7.3370 0.3840 H 1 LGD 0.1562 44 H15 0.7040 7.8610 -1.9640 H 1 LGD 0.1562 45 H16 -0.4810 -6.6860 -0.8560 H 1 LGD 0.1338 46 H17 3.3060 -5.3320 0.7200 H 1 LGD 0.1338 47 H18 0.7020 -7.7920 -2.7380 H 1 LGD 0.1587 48 H19 4.4830 -6.4390 -1.1680 H 1 LGD 0.1587 49 H20 3.1840 -7.6720 -2.8990 H 1 LGD 0.1602 50 H21 1.7358 -3.5587 1.4008 H 1 LGD 0.4354@<TRIPOS>BOND1 1 3 ar 2 1 5 1 3 1 6 ar 4 2 4 2 5 2 5 1 6 3 4 1 7 3 9 ar 8 4 11 1 9 6 7 1 10 6 8 ar 11 7 13 1 12 7 14 1 13 8 12 ar 14 9 12 ar 15 10 15 1 16 10 18 1 17 10 19 1 18 11 16 ar 19 11 17 ar 20 13 19 1 21 14 18 1 22 15 24 1 23 16 22 ar 24 17 21 ar 25 20 21 ar 26 20 22 ar 27 20 23 1 28 24 25 ar 29 24 26 ar 30 25 27 ar 31 26 28 ar 32 27 29 ar 33 28 29 ar 34 12 30 1 35 13 31 1 36 13 32 1 37 14 33 1 38 14 34 1 39 15 35 1 40 15 36 1 41 16 37 1 42 17 38 1 43 18 39 1 44 18 40 1 45 19 41 1 46 19 42 1 47 21 43 1 48 22 44 1 49 25 45 1 50 26 46 1 51 27 47 1 52 28 48 1 53 29 49 1 54 10 50 1