@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1610-04956183-01 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>MOLECULEHTS1610-04956183-01 55 58 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 -0.8108 -13.4855 -0.1353 N.am 1 LGD -0.3698 2 C1 0.4743 -12.9567 -0.0845 C.2 1 LGD 0.3654 3 C2 -1.9821 -12.6269 0.2942 C.3 1 LGD 0.0919 4 C3 -1.0795 -14.9172 -0.4310 C.3 1 LGD -0.0197 5 N2 -3.4802 -14.7024 0.2495 N.4 1 LGD -0.0124 6 C4 1.7252 -13.7896 -0.3871 C.ar 1 LGD -0.1750 7 C5 -3.3910 -13.2242 0.0868 C.3 1 LGD -0.1375 8 O1 0.6319 -11.7337 0.1915 O.2 1 LGD -0.3267 9 C6 -2.0048 -11.2603 -0.3797 C.ar 1 LGD -0.1252 10 N3 8.1251 -19.5919 -2.8055 N.ar 1 LGD -0.1632 11 C7 -2.5324 -15.2848 -0.7444 C.3 1 LGD -0.1369 12 C8 1.8689 -15.2930 -0.3281 C.ar 1 LGD -0.0532 13 C9 2.8914 -13.0727 -0.7012 C.ar 1 LGD -0.0532 14 C10 6.7412 -17.6780 -2.3205 C.ar 1 LGD -0.1492 15 O2 5.4384 -15.7188 -1.5753 O.3 1 LGD -0.2001 16 C11 4.2398 -15.1433 -1.1540 C.ar 1 LGD 0.1131 17 C12 5.4266 -17.1558 -1.7711 C.3 1 LGD 0.0318 18 C13 4.1571 -13.7551 -1.1128 C.ar 1 LGD -0.1773 19 C14 3.0483 -15.9327 -0.7025 C.ar 1 LGD -0.1773 20 C15 6.9644 -19.0595 -2.3127 C.ar 1 LGD -0.0588 21 C16 -3.2360 -15.1532 1.6669 C.3 1 LGD -0.1704 22 C17 9.1166 -18.8093 -3.3271 C.ar 1 LGD -0.0388 23 C18 -1.7287 -11.1191 -1.8479 C.ar 1 LGD -0.1040 24 C19 -2.3291 -10.1251 0.3676 C.ar 1 LGD -0.1040 25 C20 7.7741 -16.7603 -2.8788 C.ar 1 LGD -0.0681 26 C21 8.9392 -17.3257 -3.3690 C.ar 1 LGD -0.1779 27 C22 -2.3823 -8.7808 -0.2837 C.ar 1 LGD -0.1167 28 C23 -1.7678 -9.8635 -2.4522 C.ar 1 LGD -0.1167 29 C24 -2.1071 -8.6532 -1.6435 C.ar 1 LGD -0.1001 30 H1 -1.8612 -12.4684 1.3667 H 1 LGD 0.1112 31 H2 -0.4818 -15.2321 -1.2856 H 1 LGD 0.1164 32 H3 -0.8019 -15.4949 0.4490 H 1 LGD 0.1164 33 H4 -4.4337 -14.9936 -0.0119 H 1 LGD 0.2471 34 H5 -4.1000 -12.7532 0.7885 H 1 LGD 0.1478 35 H6 -3.7090 -13.0080 -0.9476 H 1 LGD 0.1478 36 H7 -2.8039 -14.8896 -1.7381 H 1 LGD 0.1470 37 H8 -2.6479 -16.3819 -0.7332 H 1 LGD 0.1470 38 H9 1.1151 -15.9281 0.0939 H 1 LGD 0.1424 39 H10 2.8803 -11.9930 -0.7269 H 1 LGD 0.1424 40 H11 5.2374 -17.6407 -0.8128 H 1 LGD 0.0851 41 H12 4.6314 -17.4151 -2.4712 H 1 LGD 0.0851 42 H13 5.0088 -13.1595 -1.4079 H 1 LGD 0.1549 43 H14 3.0945 -17.0076 -0.6159 H 1 LGD 0.1549 44 H15 6.2612 -19.7904 -1.9320 H 1 LGD 0.1621 45 H16 -4.0055 -14.6970 2.3125 H 1 LGD 0.1433 46 H17 -2.2303 -14.8221 1.9761 H 1 LGD 0.1433 47 H18 -3.3083 -16.2535 1.6994 H 1 LGD 0.1433 48 H19 9.9879 -19.3428 -3.6865 H 1 LGD 0.1787 49 H20 -1.4878 -11.9891 -2.4411 H 1 LGD 0.1301 50 H21 -2.5489 -10.2131 1.4218 H 1 LGD 0.1301 51 H22 7.6298 -15.6903 -2.9060 H 1 LGD 0.1557 52 H23 9.7159 -16.6988 -3.7814 H 1 LGD 0.1478 53 H24 -2.6356 -7.9084 0.3008 H 1 LGD 0.1495 54 H25 -1.5563 -9.7647 -3.5067 H 1 LGD 0.1495 55 H26 -2.1437 -7.6814 -2.1136 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