@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1710-04956318-01 SOURCE = Namiki1710 SOURCE_ID = NS-021577937-0000 MOLECULAR_FORMULA = C25H29N5O3 MOLECULAR_WEIGHT = 447.539 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 4 NUM_OF_CHIRAL_ATOMS = 3 TPSA = 87.5400 HOMO = -8.7218 LUMO = 0.2656 LOGP = 2.456 LOGS = -4.311@<TRIPOS>MOLECULEHTS1710-04956318-01 62 65 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 -0.1494 -0.5280 1.4220 N.am 1 LGD -0.4559 2 C1 -1.3834 -1.3170 1.6360 C.3 1 LGD 0.0468 3 C2 -1.6074 -2.3370 0.4870 C.2 1 LGD 0.6557 4 C3 -2.5374 -0.3000 1.7520 C.3 1 LGD -0.1048 5 C4 -2.0274 0.9530 1.0320 C.3 1 LGD 0.1018 6 C5 -0.4854 0.8920 1.1540 C.3 1 LGD 0.1426 7 N2 4.2626 1.1540 -2.1130 N.ar 1 LGD -0.5634 8 C6 1.1176 -1.0870 1.6370 C.2 1 LGD 0.6764 9 N3 3.6406 -0.0880 -0.2820 N.ar 1 LGD -0.1792 10 C7 4.3346 1.0300 -0.7740 C.ar 1 LGD 0.4167 11 N4 -2.5774 2.1810 1.6230 N.am 1 LGD -0.5816 12 C8 2.3126 -0.1400 1.8730 C.3 1 LGD -0.1759 13 C9 3.1236 -0.6550 -1.4090 C.ar 1 LGD -0.0637 14 C10 3.5026 0.0970 -2.4750 C.ar 1 LGD 0.0623 15 C11 -2.7654 3.3440 0.8900 C.2 1 LGD 0.6620 16 N5 -2.6414 -3.2640 0.6610 N.am 1 LGD -0.4628 17 C12 3.5856 -0.5750 1.1050 C.3 1 LGD 0.0578 18 O1 -0.9464 -2.3050 -0.5380 O.2 1 LGD -0.6152 19 O2 1.2656 -2.2920 1.7530 O.2 1 LGD -0.6288 20 C13 0.1816 1.4960 -0.0870 C.ar 1 LGD -0.1164 21 O3 -2.4744 3.3810 -0.2940 O.2 1 LGD -0.5906 22 C14 2.3296 -1.8020 -1.5320 C.ar 1 LGD -0.1262 23 C15 -3.3424 4.5600 1.6110 C.3 1 LGD -0.1755 24 C16 -3.2334 -3.5850 1.9760 C.3 1 LGD 0.0710 25 C17 -3.0854 -4.1200 -0.4560 C.3 1 LGD 0.0710 26 C18 3.1056 -0.2380 -3.7750 C.ar 1 LGD -0.0715 27 C19 -0.0064 0.9290 -1.3630 C.ar 1 LGD -0.1144 28 C20 0.9346 2.6810 0.0280 C.ar 1 LGD -0.1144 29 C21 1.9046 -2.1570 -2.8280 C.ar 1 LGD -0.1178 30 C22 2.2916 -1.3780 -3.9450 C.ar 1 LGD -0.1537 31 C23 1.5036 3.2780 -1.1080 C.ar 1 LGD -0.1305 32 C24 0.5506 1.5330 -2.5000 C.ar 1 LGD -0.1305 33 C25 1.3086 2.7060 -2.3740 C.ar 1 LGD -0.1169 34 H1 -1.2884 -1.8690 2.5790 H 1 LGD 0.0760 35 H2 -3.4764 -0.6630 1.3140 H 1 LGD 0.0726 36 H3 -2.7174 -0.0810 2.8130 H 1 LGD 0.0726 37 H4 -2.3194 0.8700 -0.0220 H 1 LGD 0.1232 38 H5 -0.1874 1.4680 2.0400 H 1 LGD 0.0447 39 H6 4.8756 1.6940 -0.1130 H 1 LGD 0.0636 40 H7 -2.8264 2.1790 2.6020 H 1 LGD 0.3044 41 H8 2.0836 0.9030 1.6470 H 1 LGD 0.0842 42 H9 2.5276 -0.1680 2.9490 H 1 LGD 0.0842 43 H10 3.6826 -1.6670 1.1090 H 1 LGD 0.0739 44 H11 4.4596 -0.1700 1.6320 H 1 LGD 0.0739 45 H12 2.0486 -2.4010 -0.6740 H 1 LGD 0.1561 46 H13 -2.6704 4.8670 2.4230 H 1 LGD 0.0669 47 H14 -3.4654 5.3990 0.9150 H 1 LGD 0.0669 48 H15 -4.3194 4.3100 2.0440 H 1 LGD 0.0669 49 H16 -3.8684 -2.7570 2.3130 H 1 LGD 0.0482 50 H17 -3.8444 -4.4940 1.9100 H 1 LGD 0.0482 51 H18 -2.4364 -3.7580 2.7100 H 1 LGD 0.0482 52 H19 -4.1084 -4.4760 -0.2800 H 1 LGD 0.0482 53 H20 -3.0724 -3.5480 -1.3920 H 1 LGD 0.0482 54 H21 -2.4114 -4.9810 -0.5480 H 1 LGD 0.0482 55 H22 3.4056 0.3660 -4.6270 H 1 LGD 0.1455 56 H23 -0.6014 0.0300 -1.4810 H 1 LGD 0.1492 57 H24 1.0756 3.1460 1.0000 H 1 LGD 0.1492 58 H25 1.2806 -3.0340 -2.9690 H 1 LGD 0.1282 59 H26 1.9596 -1.6610 -4.9390 H 1 LGD 0.1298 60 H27 2.0866 4.1880 -1.0090 H 1 LGD 0.1353 61 H28 0.3936 1.0910 -3.4790 H 1 LGD 0.1353 62 H29 1.7436 3.1690 -3.2540 H 1 LGD 0.1338@<TRIPOS>BOND1 1 2 1 2 2 3 1 3 2 4 1 4 5 6 1 5 1 6 1 6 7 10 2 7 1 8 am 8 9 17 1 9 9 10 1 10 5 11 1 11 8 12 1 12 9 13 1 13 13 14 ar 14 11 15 am 15 3 16 am 16 12 17 1 17 3 18 2 18 8 19 2 19 6 20 1 20 15 21 2 21 13 22 ar 22 15 23 1 23 16 24 1 24 16 25 1 25 14 26 ar 26 20 27 ar 27 20 28 ar 28 22 29 ar 29 29 30 ar 30 28 31 ar 31 27 32 ar 32 31 33 ar 33 4 5 1 34 32 33 ar 35 7 14 1 36 26 30 ar 37 2 34 1 38 4 35 1 39 4 36 1 40 5 37 1 41 6 38 1 42 10 39 1 43 11 40 1 44 12 41 1 45 12 42 1 46 17 43 1 47 17 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 23 48 1 52 24 49 1 53 24 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 27 56 1 60 28 57 1 61 29 58 1 62 30 59 1 63 31 60 1 64 32 61 1 65 33 62 1