@<TRIPOS>COMMENTLIGANDBOX_ID = HTS2204-00337739-01 SOURCE = Namiki2204 SOURCE_ID = NS-000784908-0000 MOLECULAR_FORMULA = C33H48N4O6 MOLECULAR_WEIGHT = 596.769 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 2 NUM_OF_ACCEPTOR = 6 NUM_OF_CHIRAL_ATOMS = 4 TPSA = 109.4400 HOMO = -11.5944 LUMO = -3.6402 mLOGS = -2.443 mLOGD = 1.670 mLOGPA = -4.297@<TRIPOS>MOLECULEHTS2204-00337739-01 92 97 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 C1 10.4830 -12.5790 -0.0360 C.3 1 LGD -0.1043 2 C2 9.0520 -12.1450 -0.4690 C.3 1 LGD 0.1536 3 O1 9.1390 -10.9090 -1.2190 O.3 1 LGD -0.4362 4 C3 9.7390 -9.7840 -0.5340 C.3 1 LGD 0.1046 5 C4 11.2280 -10.1260 -0.2550 C.3 1 LGD 0.1032 6 C5 11.3080 -11.4220 0.5910 C.3 1 LGD -0.0906 7 C6 9.5450 -8.5210 -1.4070 C.3 1 LGD 0.1194 8 N1 11.9580 -10.3300 -1.5180 N.am 1 LGD -0.5979 9 O2 5.7820 -11.3910 1.3370 O.3 1 LGD -0.3669 10 N2 5.0410 -8.0420 -0.0040 N.am 1 LGD -0.5090 11 C7 4.7960 -7.7230 1.4270 C.3 1 LGD 0.0853 12 C8 4.6190 -6.2130 1.7040 C.3 1 LGD 0.0995 13 N3 5.6920 -5.4050 1.0980 N.4 1 LGD -0.6640 14 C9 5.7680 -5.6300 -0.3630 C.3 1 LGD 0.1007 15 C10 5.9710 -7.1270 -0.7230 C.3 1 LGD 0.0164 16 C11 7.4290 -7.5590 -0.4730 C.2 1 LGD 0.6272 17 N4 8.1220 -8.1670 -1.5110 N.am 1 LGD -0.5548 18 O3 7.9900 -7.3790 0.5960 O.2 1 LGD -0.6266 19 C12 3.5660 -11.8970 2.0170 C.ar 1 LGD -0.1516 20 C13 2.1750 -11.7430 1.9320 C.ar 1 LGD -0.0727 21 C14 1.6280 -10.8290 1.0220 C.ar 1 LGD -0.1565 22 C15 2.4750 -10.0620 0.2080 C.ar 1 LGD -0.0777 23 C16 3.8740 -10.2030 0.2860 C.ar 1 LGD -0.2287 24 C17 4.4260 -11.1500 1.1930 C.ar 1 LGD 0.1806 25 C18 4.7000 -9.2800 -0.5640 C.2 1 LGD 0.7089 26 O4 5.0090 -9.5930 -1.7020 O.2 1 LGD -0.5414 27 C19 6.7260 -11.3290 0.2530 C.3 1 LGD 0.1548 28 C20 8.0420 -11.9960 0.7070 C.3 1 LGD -0.1107 29 C21 12.7210 -9.3420 -2.1260 C.2 1 LGD 0.6621 30 C22 13.3420 -9.6610 -3.5010 C.3 1 LGD -0.1273 31 O5 12.8830 -8.2740 -1.5590 O.2 1 LGD -0.6078 32 C23 12.2370 -9.8920 -4.5710 C.3 1 LGD -0.1032 33 C24 11.6120 -8.5580 -5.0440 C.3 1 LGD 0.1377 34 O6 12.6740 -7.7120 -5.5290 O.3 1 LGD -0.4216 35 C25 13.6180 -7.3060 -4.5170 C.3 1 LGD 0.1377 36 C26 14.3420 -8.5710 -3.9890 C.3 1 LGD -0.1032 37 C27 5.6020 -3.9780 1.4970 C.3 1 LGD 0.1167 38 C28 6.8740 -3.1460 1.1560 C.3 1 LGD -0.0860 39 C29 6.6870 -1.6740 1.6170 C.3 1 LGD -0.0773 40 C30 7.9460 -0.8130 1.3530 C.3 1 LGD -0.0710 41 C31 9.2120 -1.4380 1.9830 C.3 1 LGD -0.0808 42 C32 9.4120 -2.9030 1.5300 C.3 1 LGD -0.0710 43 C33 8.1530 -3.7640 1.7900 C.3 1 LGD -0.0773 44 H1 10.4220 -13.4150 0.6730 H 1 LGD 0.0565 45 H2 11.0150 -12.9610 -0.9170 H 1 LGD 0.0565 46 H3 8.6560 -12.9230 -1.1350 H 1 LGD 0.0837 47 H4 9.2410 -9.6110 0.4270 H 1 LGD 0.0592 48 H5 11.6840 -9.3090 0.3190 H 1 LGD 0.0926 49 H6 12.3550 -11.7300 0.7080 H 1 LGD 0.0599 50 H7 10.9290 -11.2130 1.5990 H 1 LGD 0.0599 51 H8 9.9410 -8.7090 -2.4120 H 1 LGD 0.0814 52 H9 10.1050 -7.6830 -0.9730 H 1 LGD 0.0814 53 H10 11.8370 -11.2090 -1.9990 H 1 LGD 0.3189 54 H11 5.6480 -8.0950 2.0110 H 1 LGD 0.0945 55 H12 3.8960 -8.2350 1.7860 H 1 LGD 0.0945 56 H13 3.6480 -5.8920 1.3040 H 1 LGD 0.1058 57 H14 4.6000 -6.0580 2.7910 H 1 LGD 0.1058 58 H15 4.8400 -5.2800 -0.8330 H 1 LGD 0.1101 59 H16 6.5960 -5.0620 -0.8010 H 1 LGD 0.1101 60 H17 5.7920 -7.2220 -1.8020 H 1 LGD 0.1214 61 H18 7.6290 -8.3800 -2.3660 H 1 LGD 0.3367 62 H19 3.9840 -12.6120 2.7200 H 1 LGD 0.1615 63 H20 1.5220 -12.3330 2.5690 H 1 LGD 0.1534 64 H21 0.5510 -10.7080 0.9540 H 1 LGD 0.1504 65 H22 2.0430 -9.3400 -0.4790 H 1 LGD 0.1404 66 H23 6.3280 -11.8590 -0.6230 H 1 LGD 0.0462 67 H24 6.9300 -10.2890 -0.0180 H 1 LGD 0.0462 68 H25 8.4810 -11.4170 1.5290 H 1 LGD 0.0619 69 H26 7.8210 -12.9930 1.1100 H 1 LGD 0.0619 70 H27 13.8960 -10.6010 -3.3780 H 1 LGD 0.0680 71 H28 12.6770 -10.4020 -5.4380 H 1 LGD 0.0589 72 H29 11.4540 -10.5550 -4.1840 H 1 LGD 0.0589 73 H30 10.8920 -8.7520 -5.8480 H 1 LGD 0.0513 74 H31 11.0830 -8.0660 -4.2180 H 1 LGD 0.0513 75 H32 14.3520 -6.6150 -4.9490 H 1 LGD 0.0513 76 H33 13.0990 -6.7890 -3.7000 H 1 LGD 0.0513 77 H34 15.0360 -8.2990 -3.1830 H 1 LGD 0.0589 78 H35 14.9540 -8.9860 -4.8000 H 1 LGD 0.0589 79 H36 4.7310 -3.5170 1.0140 H 1 LGD 0.0985 80 H37 5.4430 -3.9170 2.5810 H 1 LGD 0.0985 81 H38 7.0060 -3.1260 0.0680 H 1 LGD 0.0604 82 H39 5.8290 -1.2290 1.0970 H 1 LGD 0.0465 83 H40 6.4550 -1.6510 2.6900 H 1 LGD 0.0465 84 H41 8.0930 -0.7070 0.2700 H 1 LGD 0.0557 85 H42 7.7940 0.1970 1.7540 H 1 LGD 0.0557 86 H43 10.0930 -0.8430 1.7120 H 1 LGD 0.0556 87 H44 9.1280 -1.4050 3.0770 H 1 LGD 0.0556 88 H45 9.6500 -2.9220 0.4580 H 1 LGD 0.0557 89 H46 10.2720 -3.3380 2.0540 H 1 LGD 0.0557 90 H47 8.0090 -3.8770 2.8730 H 1 LGD 0.0465 91 H48 8.3250 -4.7700 1.3870 H 1 LGD 0.0465 92 H49 6.5729 -5.8385 1.2880 H 1 LGD 0.4707@<TRIPOS>BOND1 21 22 ar 2 3 4 1 3 22 23 ar 4 4 5 1 5 23 24 ar 6 19 24 ar 7 9 24 1 8 5 6 1 9 23 25 1 10 10 25 am 11 5 8 1 12 25 26 2 13 10 15 1 14 9 27 1 15 11 12 1 16 27 28 1 17 2 28 1 18 7 17 1 19 12 13 1 20 8 29 am 21 13 14 1 22 29 30 1 23 14 15 1 24 29 31 2 25 30 32 1 26 15 16 1 27 4 7 1 28 16 17 am 29 30 36 1 30 32 33 1 31 33 34 1 32 34 35 1 33 35 36 1 34 16 18 2 35 13 37 1 36 37 38 1 37 1 2 1 38 38 39 1 39 1 6 1 40 19 20 ar 41 10 11 1 42 20 21 ar 43 2 3 1 44 38 43 1 45 39 40 1 46 40 41 1 47 41 42 1 48 42 43 1 49 1 44 1 50 1 45 1 51 2 46 1 52 4 47 1 53 5 48 1 54 6 49 1 55 6 50 1 56 7 51 1 57 7 52 1 58 8 53 1 59 11 54 1 60 11 55 1 61 12 56 1 62 12 57 1 63 14 58 1 64 14 59 1 65 15 60 1 66 17 61 1 67 19 62 1 68 20 63 1 69 21 64 1 70 22 65 1 71 27 66 1 72 27 67 1 73 28 68 1 74 28 69 1 75 30 70 1 76 32 71 1 77 32 72 1 78 33 73 1 79 33 74 1 80 35 75 1 81 35 76 1 82 36 77 1 83 36 78 1 84 37 79 1 85 37 80 1 86 38 81 1 87 39 82 1 88 39 83 1 89 40 84 1 90 40 85 1 91 41 86 1 92 41 87 1 93 42 88 1 94 42 89 1 95 43 90 1 96 43 91 1 97 13 92 1