@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1610-04267897-01 SOURCE = Namiki1610 SOURCE_ID = NS-015569074-0000 MOLECULAR_FORMULA = C18H20N2O3 MOLECULAR_WEIGHT = 312.369 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 4 HOMO = -8.7013 LUMO = -0.5015 NUM_OF_CHIRAL_ATOMS = 0 LOGS = -3.7534 LOGP = 3.3068 NOTE =@<TRIPOS>MOLECULEHTS1610-04267897-01 43 44 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 0.2593 0.0575 0.3351 C.2 1 LGD 0.2963 2 N1 1.9753 1.4825 -0.5819 N.2 1 LGD -0.0201 3 C2 -3.9822 -2.2761 0.1398 C.ar 1 LGD -0.0944 4 C3 -2.5836 -2.3637 0.1671 C.ar 1 LGD 0.0572 5 N2 1.2352 0.3253 -0.5681 N.am 1 LGD -0.3413 6 O1 -1.8476 -1.1776 0.2321 O.3 1 LGD -0.1829 7 O2 -0.0623 0.8822 1.2353 O.2 1 LGD -0.3282 8 C4 -4.8139 -3.5228 0.1078 C.ar 1 LGD -0.0980 9 C5 -0.4045 -1.2966 0.1794 C.3 1 LGD -0.0229 10 C6 -1.9409 -3.7264 0.1427 C.ar 1 LGD -0.1800 11 C7 3.1902 1.4823 -0.1379 C.2 1 LGD -0.0448 12 C8 -4.2129 -4.7807 0.1035 C.ar 1 LGD -0.1056 13 C9 5.3412 2.6609 0.2749 C.ar 1 LGD -0.1008 14 C10 4.0047 2.7282 -0.1218 C.ar 1 LGD -0.0444 15 C11 -2.7220 -4.8793 0.1145 C.ar 1 LGD -0.1012 16 C12 6.2026 3.8865 0.2775 C.ar 1 LGD 0.0668 17 O3 7.5350 3.7293 0.6598 O.3 1 LGD -0.2187 18 C13 4.1979 5.1941 -0.4931 C.ar 1 LGD -0.1131 19 C14 -4.6757 -0.9259 0.1486 C.3 1 LGD -0.1600 20 C15 3.4124 4.0446 -0.5239 C.ar 1 LGD -0.1098 21 C16 5.6333 5.1167 -0.0821 C.ar 1 LGD -0.1904 22 C17 -5.0654 -6.0326 0.0883 C.3 1 LGD -0.1657 23 C18 8.4638 4.7584 0.2370 C.3 1 LGD -0.0632 24 H1 1.4188 -0.3621 -1.2846 H 1 LGD 0.2332 25 H2 -5.8919 -3.4474 0.0954 H 1 LGD 0.1384 26 H3 -0.0371 -1.9102 1.0024 H 1 LGD 0.0911 27 H4 -0.0993 -1.7166 -0.7804 H 1 LGD 0.0911 28 H5 -0.8677 -3.8393 0.1488 H 1 LGD 0.1278 29 H6 3.6385 0.5488 0.2064 H 1 LGD 0.1164 30 H7 5.7699 1.7129 0.5665 H 1 LGD 0.1438 31 H8 -2.2434 -5.8476 0.1012 H 1 LGD 0.1343 32 H9 3.7691 6.1460 -0.7701 H 1 LGD 0.1413 33 H10 -5.7569 -1.0573 0.1339 H 1 LGD 0.0861 34 H11 -4.3775 -0.3562 -0.7308 H 1 LGD 0.0861 35 H12 -4.3986 -0.3765 1.0475 H 1 LGD 0.0861 36 H13 2.3774 4.1158 -0.8243 H 1 LGD 0.1593 37 H14 6.2115 6.0279 -0.0705 H 1 LGD 0.1376 38 H15 -4.4337 -6.9183 0.1424 H 1 LGD 0.0820 39 H16 -5.6487 -6.0656 -0.8310 H 1 LGD 0.0820 40 H17 -5.7401 -6.0249 0.9435 H 1 LGD 0.0820 41 H18 8.2458 5.6924 0.7553 H 1 LGD 0.0822 42 H19 8.3918 4.9020 -0.8418 H 1 LGD 0.0822 43 H20 9.4763 4.4433 0.4892 H 1 LGD 0.0822@<TRIPOS>BOND1 1 5 am 2 1 7 2 3 1 9 1 4 2 5 1 5 2 11 2 6 3 4 ar 7 3 8 ar 8 3 19 1 9 4 6 1 10 4 10 ar 11 6 9 1 12 8 12 ar 13 10 15 ar 14 11 14 1 15 12 15 ar 16 12 22 1 17 13 14 ar 18 13 16 ar 19 14 20 ar 20 16 17 1 21 16 21 ar 22 17 23 1 23 18 20 ar 24 18 21 ar 25 5 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 11 29 1 31 13 30 1 32 15 31 1 33 18 32 1 34 19 33 1 35 19 34 1 36 19 35 1 37 20 36 1 38 21 37 1 39 22 38 1 40 22 39 1 41 22 40 1 42 23 41 1 43 23 42 1 44 23 43 1