@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2016-02299893-01 SOURCE = Kishida2016 SOURCE_ID = KS122-2509395 SUPPLIER = UkrOrgSynthesis IDNUMBER = PB339322858 MOLECULAR_FORMULA = C24H26N3O2 MOLECULAR_WEIGHT = 388.491 MOLECULAR_CHARGE = 1 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 3 HOMO = -10.9686 LUMO = -4.0988 NUM_OF_CHIRAL_ATOMS = 2 LOGS = -4.2531 LOGP = 3.4199 NOTE = UkrOrgSynthesis_PB339322858;@<TRIPOS>MOLECULEKSH2016-02299893-01 55 58 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 -0.0267 0.3105 0.0523 C.3 1 LGD -0.1699 2 N1 1.4457 0.0453 -0.0822 N.4 1 LGD -0.0119 3 C2 1.7030 -1.3099 -0.6360 C.3 1 LGD -0.1386 4 C3 3.1886 -1.6474 -0.5276 C.3 1 LGD -0.0272 5 N2 4.1324 -0.6059 -1.0115 N.am 1 LGD -0.3742 6 C4 3.5994 0.7960 -1.2135 C.3 1 LGD 0.0824 7 C5 2.0810 1.0004 -1.0303 C.3 1 LGD -0.1361 8 C6 3.9639 1.3692 -2.5781 C.ar 1 LGD -0.1234 9 C7 4.4286 2.7906 -2.6746 C.ar 1 LGD -0.1048 10 C8 4.7624 3.3410 -3.9105 C.ar 1 LGD -0.1189 11 C9 4.6641 2.5113 -5.1493 C.ar 1 LGD -0.0985 12 C10 4.2216 1.1923 -5.0687 C.ar 1 LGD -0.1189 13 C11 3.8467 0.6066 -3.7449 C.ar 1 LGD -0.1048 14 C12 5.4925 -0.8281 -1.1925 C.2 1 LGD 0.3636 15 O1 6.2256 0.1226 -1.5872 O.2 1 LGD -0.3254 16 C13 6.1543 -2.1924 -0.9799 C.ar 1 LGD -0.1581 17 C14 7.5136 -2.3593 -1.6107 C.ar 1 LGD -0.0552 18 C15 8.2161 -3.5617 -1.5541 C.ar 1 LGD -0.1894 19 C16 7.6456 -4.7374 -0.8200 C.ar 1 LGD 0.1265 20 O2 8.2657 -5.9817 -0.7287 O.3 1 LGD -0.2058 21 C17 9.5053 -6.1547 -1.4597 C.3 1 LGD 0.0326 22 C18 10.0641 -7.5580 -1.3028 C.ar 1 LGD -0.1532 23 C19 11.2050 -7.9699 -2.1632 C.ar 1 LGD -0.0884 24 C20 11.7110 -9.2482 -1.9997 C.ar 1 LGD -0.1720 25 C21 11.1022 -10.1581 -0.9824 C.ar 1 LGD -0.0405 26 N3 10.0558 -9.7149 -0.2231 N.ar 1 LGD -0.1677 27 C22 9.5383 -8.4550 -0.3620 C.ar 1 LGD -0.0371 28 C23 6.4261 -4.5772 -0.1714 C.ar 1 LGD -0.1894 29 C24 5.6779 -3.2848 -0.2329 C.ar 1 LGD -0.0552 30 H1 -0.1627 1.3360 0.4355 H 1 LGD 0.1425 31 H2 -0.4931 0.2041 -0.9420 H 1 LGD 0.1425 32 H3 -0.4496 -0.4246 0.7580 H 1 LGD 0.1425 33 H4 1.8914 0.1288 0.8433 H 1 LGD 0.2535 34 H5 1.1161 -2.0424 -0.0560 H 1 LGD 0.1493 35 H6 1.3867 -1.3185 -1.6931 H 1 LGD 0.1493 36 H7 3.3862 -1.8066 0.5320 H 1 LGD 0.1184 37 H8 3.3487 -2.5723 -1.0808 H 1 LGD 0.1184 38 H9 4.0857 1.4130 -0.4567 H 1 LGD 0.1206 39 H10 1.5849 0.8521 -2.0050 H 1 LGD 0.1478 40 H11 1.8879 2.0268 -0.6753 H 1 LGD 0.1478 41 H12 4.5022 3.3964 -1.7832 H 1 LGD 0.1303 42 H13 5.0933 4.3674 -3.9731 H 1 LGD 0.1496 43 H14 4.9349 2.9343 -6.1055 H 1 LGD 0.1510 44 H15 4.1517 0.5914 -5.9635 H 1 LGD 0.1496 45 H16 3.4982 -0.4148 -3.6975 H 1 LGD 0.1303 46 H17 7.9600 -1.5431 -2.1593 H 1 LGD 0.1417 47 H18 9.1736 -3.6237 -2.0487 H 1 LGD 0.1551 48 H19 10.2434 -5.4432 -1.0884 H 1 LGD 0.0892 49 H20 9.3223 -5.9683 -2.5188 H 1 LGD 0.0892 50 H21 11.6290 -7.2940 -2.8915 H 1 LGD 0.1430 51 H22 12.5407 -9.5864 -2.6026 H 1 LGD 0.1476 52 H23 11.4249 -11.1722 -0.7814 H 1 LGD 0.1779 53 H24 8.7142 -8.2393 0.3069 H 1 LGD 0.1756 54 H25 6.0085 -5.4020 0.3877 H 1 LGD 0.1551 55 H26 4.7986 -3.2381 0.3765 H 1 LGD 0.1417@<TRIPOS>BOND1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 2 7 1 8 6 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 8 13 ar 15 5 14 am 16 14 15 2 17 14 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 26 27 ar 29 22 27 ar 30 19 28 ar 31 28 29 ar 32 16 29 ar 33 1 30 1 34 1 31 1 35 1 32 1 36 2 33 1 37 3 34 1 38 3 35 1 39 4 36 1 40 4 37 1 41 6 38 1 42 7 39 1 43 7 40 1 44 9 41 1 45 10 42 1 46 11 43 1 47 12 44 1 48 13 45 1 49 17 46 1 50 18 47 1 51 21 48 1 52 21 49 1 53 23 50 1 54 24 51 1 55 25 52 1 56 27 53 1 57 28 54 1 58 29 55 1