@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1710-04956318-04 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>MOLECULEHTS1710-04956318-04 62 65 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 -0.5784 -0.3111 -0.6587 N.am 1 LGD -0.4651 2 C1 -1.0511 -1.7143 -0.6561 C.3 1 LGD 0.0458 3 C2 -1.8757 -2.0319 0.6209 C.2 1 LGD 0.6452 4 C3 0.2116 -2.5994 -0.7433 C.3 1 LGD -0.1011 5 C4 1.3349 -1.7129 -0.1900 C.3 1 LGD 0.1019 6 C5 0.8927 -0.2615 -0.5116 C.3 1 LGD 0.1303 7 N2 -0.0091 4.6348 2.6884 N.ar 1 LGD -0.5666 8 C6 -1.4497 0.7776 -0.7886 C.2 1 LGD 0.6820 9 N3 -1.2541 3.6880 1.0036 N.ar 1 LGD -0.1730 10 C7 -0.3046 4.6554 1.3747 C.ar 1 LGD 0.4197 11 N4 2.6422 -2.0797 -0.7541 N.am 1 LGD -0.5709 12 C8 -0.8286 2.1811 -0.9571 C.3 1 LGD -0.1794 13 C9 -1.5309 3.0563 2.1782 C.ar 1 LGD -0.0755 14 C10 -0.7837 3.6316 3.1561 C.ar 1 LGD 0.0608 15 C11 3.8365 -1.7134 -0.1550 C.2 1 LGD 0.6630 16 N5 -2.5832 -3.2406 0.6247 N.am 1 LGD -0.4678 17 C12 -1.6817 3.3249 -0.3545 C.3 1 LGD 0.0405 18 O1 -1.8573 -1.2965 1.5954 O.2 1 LGD -0.6174 19 O2 -2.6587 0.6209 -0.8293 O.2 1 LGD -0.5942 20 C13 1.5906 0.3276 -1.7445 C.ar 1 LGD -0.1069 21 O3 3.8296 -1.1058 0.9018 O.2 1 LGD -0.6036 22 C14 -2.4158 1.9977 2.4173 C.ar 1 LGD -0.1381 23 C15 5.1359 -2.0889 -0.8590 C.3 1 LGD -0.1740 24 C16 -2.8569 -4.0293 -0.5958 C.3 1 LGD 0.0757 25 C17 -3.2289 -3.7395 1.8538 C.3 1 LGD 0.0757 26 C18 -0.8551 3.1820 4.4799 C.ar 1 LGD -0.0707 27 C19 1.2539 -0.0941 -3.0463 C.ar 1 LGD -0.1214 28 C20 2.5777 1.3178 -1.5764 C.ar 1 LGD -0.1214 29 C21 -2.5071 1.5233 3.7418 C.ar 1 LGD -0.1121 30 C22 -1.7299 2.1126 4.7683 C.ar 1 LGD -0.1553 31 C23 3.2131 1.8848 -2.6919 C.ar 1 LGD -0.1310 32 C24 1.8946 0.4692 -4.1613 C.ar 1 LGD -0.1310 33 C25 2.8722 1.4605 -3.9850 C.ar 1 LGD -0.1238 34 H1 -1.6814 -1.8754 -1.5389 H 1 LGD 0.0918 35 H2 0.1201 -3.5349 -0.1770 H 1 LGD 0.0678 36 H3 0.4084 -2.8525 -1.7930 H 1 LGD 0.0678 37 H4 1.3497 -1.8313 0.9019 H 1 LGD 0.1083 38 H5 1.1320 0.3604 0.3605 H 1 LGD 0.0701 39 H6 0.1419 5.3170 0.6438 H 1 LGD 0.0681 40 H7 2.6738 -2.5735 -1.6335 H 1 LGD 0.3162 41 H8 0.1717 2.2336 -0.5165 H 1 LGD 0.0822 42 H9 -0.7050 2.3502 -2.0340 H 1 LGD 0.0822 43 H10 -2.7479 3.0667 -0.3464 H 1 LGD 0.0858 44 H11 -1.5666 4.2141 -0.9872 H 1 LGD 0.0858 45 H12 -3.0107 1.5565 1.6242 H 1 LGD 0.1451 46 H13 5.2466 -1.4944 -1.7743 H 1 LGD 0.0681 47 H14 5.9957 -1.9027 -0.2032 H 1 LGD 0.0681 48 H15 5.1210 -3.1513 -1.1323 H 1 LGD 0.0681 49 H16 -1.9265 -4.4726 -0.9710 H 1 LGD 0.0454 50 H17 -3.5698 -4.8355 -0.3810 H 1 LGD 0.0454 51 H18 -3.2905 -3.3806 -1.3671 H 1 LGD 0.0454 52 H19 -3.3277 -4.8318 1.8139 H 1 LGD 0.0454 53 H20 -2.6224 -3.4769 2.7298 H 1 LGD 0.0454 54 H21 -4.2241 -3.2884 1.9534 H 1 LGD 0.0454 55 H22 -0.2543 3.6416 5.2595 H 1 LGD 0.1466 56 H23 0.4933 -0.8540 -3.1975 H 1 LGD 0.1421 57 H24 2.8481 1.6535 -0.5788 H 1 LGD 0.1421 58 H25 -3.1773 0.7009 3.9751 H 1 LGD 0.1376 59 H26 -1.8076 1.7399 5.7856 H 1 LGD 0.1325 60 H27 3.9675 2.6540 -2.5536 H 1 LGD 0.1375 61 H28 1.6305 0.1401 -5.1622 H 1 LGD 0.1375 62 H29 3.3635 1.8999 -4.8484 H 1 LGD 0.1359@<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