@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2016-02821657-02 SOURCE = Kishida2016 SOURCE_ID = KS131-3115752 SUPPLIER = ChemBridge IDNUMBER = 56698049 MOLECULAR_FORMULA = C21H26N5O2 MOLECULAR_WEIGHT = 380.472 MOLECULAR_CHARGE = 1 NUM_OF_DONOR = 3 NUM_OF_ACCEPTOR = 3 HOMO = -10.5584 LUMO = -4.3434 NUM_OF_CHIRAL_ATOMS = 2 LOGS = -2.5340 LOGP = 1.6535 NOTE = ChemBridge_56698049;@<TRIPOS>MOLECULEKSH2016-02821657-02 54 57 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 14.1700 -14.9916 0.4368 N.am 1 LGD -0.3753 2 C1 13.3387 -17.2898 0.0381 C.3 1 LGD -0.1116 3 C2 13.5132 -14.0843 1.2257 C.2 1 LGD 0.3618 4 C3 14.2780 -12.8221 1.6341 C.ar 1 LGD -0.0950 5 C4 13.4263 -15.8535 -0.5086 C.3 1 LGD -0.0192 6 N2 14.7309 -17.8267 0.2667 N.4 1 LGD -0.0121 7 C5 12.5132 -18.2000 -0.8695 C.2 1 LGD 0.2875 8 C6 13.8038 -11.9447 2.6471 C.ar 1 LGD -0.1107 9 N3 12.8962 -19.4982 -0.9953 N.am 1 LGD -0.3975 10 N4 13.9709 -9.7943 3.7844 N.pl3 1 LGD -0.2875 11 C7 15.5347 -15.4930 0.7266 C.3 1 LGD -0.0255 12 C8 14.4768 -10.7247 2.8833 C.ar 1 LGD 0.0712 13 O1 12.3111 -14.3198 1.5324 O.2 1 LGD -0.3239 14 C9 15.4693 -16.9436 1.2369 C.3 1 LGD -0.1461 15 O2 11.4900 -17.7988 -1.4853 O.2 1 LGD -0.2823 16 N5 12.0442 -7.3400 6.6374 N.ar 1 LGD -0.1572 17 C10 14.0509 -8.1065 5.5652 C.ar 1 LGD -0.1452 18 C11 14.8173 -9.1854 4.8186 C.3 1 LGD 0.0060 19 C12 14.0564 -20.1408 -0.3575 C.3 1 LGD -0.0246 20 C13 14.6582 -19.2487 0.7362 C.3 1 LGD -0.1363 21 C14 15.4333 -12.4423 0.9219 C.ar 1 LGD -0.1327 22 C15 12.7241 -8.3198 5.9663 C.ar 1 LGD -0.0477 23 C16 12.5966 -12.3136 3.5129 C.3 1 LGD -0.1628 24 C17 16.1115 -11.2590 1.1964 C.ar 1 LGD -0.1264 25 C18 15.6287 -10.3930 2.1673 C.ar 1 LGD -0.1091 26 C19 12.6430 -6.1476 6.9369 C.ar 1 LGD -0.0600 27 C20 14.6804 -6.9021 5.8678 C.ar 1 LGD -0.0855 28 C21 13.9686 -5.9273 6.5555 C.ar 1 LGD -0.1701 29 H1 12.8409 -17.2544 1.0222 H 1 LGD 0.1787 30 H2 13.9387 -15.8573 -1.4716 H 1 LGD 0.1484 31 H3 12.4219 -15.4579 -0.6681 H 1 LGD 0.1484 32 H4 15.2341 -17.8106 -0.6329 H 1 LGD 0.2452 33 H5 12.3217 -20.0735 -1.5953 H 1 LGD 0.2788 34 H6 13.1009 -10.0925 4.1991 H 1 LGD 0.1995 35 H7 16.0159 -14.8897 1.4962 H 1 LGD 0.1330 36 H8 16.1387 -15.4476 -0.1807 H 1 LGD 0.1330 37 H9 16.4901 -17.3428 1.3644 H 1 LGD 0.1484 38 H10 14.9295 -16.9708 2.1989 H 1 LGD 0.1484 39 H11 15.1324 -9.9537 5.5251 H 1 LGD 0.0891 40 H12 15.7022 -8.7429 4.3622 H 1 LGD 0.0891 41 H13 14.8109 -20.3255 -1.1235 H 1 LGD 0.1265 42 H14 13.7586 -21.0987 0.0705 H 1 LGD 0.1265 43 H15 14.0179 -19.2753 1.6344 H 1 LGD 0.1524 44 H16 15.6762 -19.5952 0.9839 H 1 LGD 0.1524 45 H17 15.8042 -13.0309 0.0986 H 1 LGD 0.1237 46 H18 12.1543 -9.2228 5.7855 H 1 LGD 0.1645 47 H19 12.5616 -11.7460 4.4397 H 1 LGD 0.0897 48 H20 11.6772 -12.1368 2.9561 H 1 LGD 0.0897 49 H21 12.6572 -13.3602 3.8069 H 1 LGD 0.0897 50 H22 16.9900 -10.9947 0.6258 H 1 LGD 0.1475 51 H23 16.1372 -9.4549 2.3337 H 1 LGD 0.1515 52 H24 12.0218 -5.4385 7.4703 H 1 LGD 0.1742 53 H25 15.7056 -6.7225 5.5774 H 1 LGD 0.1440 54 H26 14.4443 -4.9881 6.7979 H 1 LGD 0.1455@<TRIPOS>BOND1 2 5 1 2 1 3 am 3 3 4 1 4 1 5 1 5 6 14 1 6 2 7 1 7 4 8 ar 8 7 9 am 9 10 12 1 10 1 11 1 11 8 12 ar 12 3 13 2 13 11 14 1 14 7 15 2 15 16 22 ar 16 17 18 1 17 10 18 1 18 19 20 1 19 6 20 1 20 4 21 ar 21 17 22 ar 22 8 23 1 23 21 24 ar 24 24 25 ar 25 26 28 ar 26 17 27 ar 27 27 28 ar 28 2 6 1 29 9 19 1 30 12 25 ar 31 16 26 ar 32 2 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 9 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 14 37 1 41 14 38 1 42 18 39 1 43 18 40 1 44 19 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 21 45 1 49 22 46 1 50 23 47 1 51 23 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