@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1610-04956184-01 SOURCE = Namiki1610 SOURCE_ID = NS-017343260-0000 MOLECULAR_FORMULA = C24H26N3O2 MOLECULAR_WEIGHT = 388.491 MOLECULAR_CHARGE = 1 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 3 HOMO = -11.0614 LUMO = -4.1016 NUM_OF_CHIRAL_ATOMS = 2 LOGS = -4.2532 LOGP = 3.4199 NOTE =@<TRIPOS>MOLECULEHTS1610-04956184-01 55 58 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 -3.3445 -13.4498 0.1682 N.am 1 LGD -0.3698 2 C1 -4.4789 -13.1334 0.8847 C.2 1 LGD 0.3654 3 C2 -2.1423 -12.5685 0.3109 C.3 1 LGD 0.0919 4 C3 -3.2080 -14.6486 -0.6989 C.3 1 LGD -0.0197 5 N2 -0.7095 -14.4060 -0.8010 N.4 1 LGD -0.0124 6 C4 -5.8472 -13.6232 0.4292 C.ar 1 LGD -0.1750 7 C5 -0.7768 -13.2845 0.1953 C.3 1 LGD -0.1375 8 O1 -4.3722 -12.4371 1.9341 O.2 1 LGD -0.3267 9 C6 -2.2697 -11.3036 -0.5321 C.ar 1 LGD -0.1252 10 N3 -13.0144 -18.0045 -1.6408 N.ar 1 LGD -0.1632 11 C7 -1.8506 -15.3438 -0.5466 C.3 1 LGD -0.1369 12 C8 -6.1630 -14.0987 -0.8581 C.ar 1 LGD -0.0532 13 C9 -6.8975 -13.5253 1.3573 C.ar 1 LGD -0.0532 14 C10 -11.2361 -16.8595 -0.5147 C.ar 1 LGD -0.1492 15 O2 -9.7377 -14.9566 -0.4883 O.3 1 LGD -0.2001 16 C11 -8.4619 -14.4980 -0.2075 C.ar 1 LGD 0.1131 17 C12 -9.7931 -16.4030 -0.4736 C.3 1 LGD 0.0318 18 C13 -8.1857 -13.9626 1.0484 C.ar 1 LGD -0.1773 19 C14 -7.4507 -14.5440 -1.1676 C.ar 1 LGD -0.1773 20 C15 -11.7131 -17.5808 -1.6152 C.ar 1 LGD -0.0588 21 C16 -0.6463 -13.9259 -2.2272 C.3 1 LGD -0.1704 22 C17 -13.8630 -17.7330 -0.6022 C.ar 1 LGD -0.0388 23 C18 -2.8589 -11.2943 -1.8052 C.ar 1 LGD -0.1040 24 C19 -1.8029 -10.0964 0.0042 C.ar 1 LGD -0.1040 25 C20 -12.0809 -16.5711 0.5527 C.ar 1 LGD -0.0681 26 C21 -13.3968 -17.0121 0.5002 C.ar 1 LGD -0.1779 27 C22 -1.9179 -8.9046 -0.7136 C.ar 1 LGD -0.1167 28 C23 -2.9669 -10.1035 -2.5272 C.ar 1 LGD -0.1167 29 C24 -2.4982 -8.9076 -1.9821 C.ar 1 LGD -0.1001 30 H1 -2.1281 -12.2131 1.3409 H 1 LGD 0.1112 31 H2 -3.9695 -15.3824 -0.4350 H 1 LGD 0.1164 32 H3 -3.3417 -14.3668 -1.7422 H 1 LGD 0.1164 33 H4 0.1642 -14.9239 -0.6213 H 1 LGD 0.2471 34 H5 0.0099 -12.5504 -0.0490 H 1 LGD 0.1478 35 H6 -0.5542 -13.7361 1.1769 H 1 LGD 0.1478 36 H7 -1.7516 -15.7207 0.4859 H 1 LGD 0.1470 37 H8 -1.7771 -16.1829 -1.2594 H 1 LGD 0.1470 38 H9 -5.4424 -14.0980 -1.6558 H 1 LGD 0.1424 39 H10 -6.7184 -13.1296 2.3466 H 1 LGD 0.1424 40 H11 -9.2504 -16.7967 -1.3340 H 1 LGD 0.0851 41 H12 -9.3324 -16.7765 0.4423 H 1 LGD 0.0851 42 H13 -8.9685 -13.8969 1.7901 H 1 LGD 0.1549 43 H14 -7.6658 -14.9167 -2.1586 H 1 LGD 0.1549 44 H15 -11.1265 -17.8508 -2.4848 H 1 LGD 0.1621 45 H16 0.2291 -13.2632 -2.3344 H 1 LGD 0.1433 46 H17 -1.5720 -13.3781 -2.4602 H 1 LGD 0.1433 47 H18 -0.5456 -14.8050 -2.8863 H 1 LGD 0.1433 48 H19 -14.8710 -18.1121 -0.7169 H 1 LGD 0.1787 49 H20 -3.2445 -12.2005 -2.2434 H 1 LGD 0.1301 50 H21 -1.3553 -10.0771 0.9877 H 1 LGD 0.1301 51 H22 -11.7230 -16.0154 1.4077 H 1 LGD 0.1557 52 H23 -14.0661 -16.7971 1.3204 H 1 LGD 0.1478 53 H24 -1.5604 -7.9796 -0.2847 H 1 LGD 0.1495 54 H25 -3.4205 -10.1067 -3.5077 H 1 LGD 0.1495 55 H26 -2.5883 -7.9857 -2.5382 H 1 LGD 0.1511@<TRIPOS>BOND1 1 2 am 2 1 3 1 3 1 4 1 4 5 7 1 5 2 6 1 6 3 7 1 7 2 8 2 8 3 9 1 9 10 20 ar 10 4 11 1 11 6 12 ar 12 6 13 ar 13 14 17 1 14 15 16 1 15 16 18 ar 16 15 17 1 17 13 18 ar 18 12 19 ar 19 14 20 ar 20 5 21 1 21 10 22 ar 22 9 23 ar 23 9 24 ar 24 14 25 ar 25 25 26 ar 26 24 27 ar 27 23 28 ar 28 27 29 ar 29 5 11 1 30 16 19 ar 31 28 29 ar 32 22 26 ar 33 3 30 1 34 4 31 1 35 4 32 1 36 5 33 1 37 7 34 1 38 7 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 13 39 1 43 17 40 1 44 17 41 1 45 18 42 1 46 19 43 1 47 20 44 1 48 21 45 1 49 21 46 1 50 21 47 1 51 22 48 1 52 23 49 1 53 24 50 1 54 25 51 1 55 26 52 1 56 27 53 1 57 28 54 1 58 29 55 1