@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2016-02821657-01 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>MOLECULEKSH2016-02821657-01 54 57 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 12.5148 -19.7058 -0.2870 N.am 1 LGD -0.3753 2 C1 13.3100 -17.3777 0.0607 C.3 1 LGD -0.1116 3 C2 11.3823 -20.2544 0.2572 C.2 1 LGD 0.3618 4 C3 11.2268 -21.7734 0.1913 C.ar 1 LGD -0.0950 5 C4 12.5057 -18.3322 -0.8410 C.3 1 LGD -0.0192 6 N2 14.7215 -17.8930 0.1963 N.4 1 LGD -0.0121 7 C5 13.2709 -15.9378 -0.4499 C.2 1 LGD 0.2875 8 C6 10.1386 -22.4945 0.9772 C.ar 1 LGD -0.1107 9 N3 14.3942 -15.1807 -0.3271 N.am 1 LGD -0.3975 10 N4 8.8363 -24.5172 1.3520 N.pl3 1 LGD -0.2875 11 C7 13.8820 -20.2376 -0.0660 C.3 1 LGD -0.0255 12 C8 9.9056 -23.8656 0.7464 C.ar 1 LGD 0.0712 13 O1 10.5132 -19.4821 0.7483 O.2 1 LGD -0.3239 14 C9 14.7049 -19.2696 0.8001 C.3 1 LGD -0.1461 15 O2 12.2382 -15.4268 -0.9597 O.2 1 LGD -0.2823 16 N5 5.3430 -25.9837 3.2835 N.ar 1 LGD -0.1572 17 C10 7.6264 -26.3984 2.3937 C.ar 1 LGD -0.1452 18 C11 8.9628 -25.8753 1.8959 C.3 1 LGD 0.0060 19 C12 15.6823 -15.6015 0.2448 C.3 1 LGD -0.0246 20 C13 15.5508 -16.9329 0.9936 C.3 1 LGD -0.1363 21 C14 11.9950 -22.5310 -0.7100 C.ar 1 LGD -0.1327 22 C15 6.5340 -25.4726 2.8466 C.ar 1 LGD -0.0477 23 C16 9.3219 -21.7524 2.0344 C.3 1 LGD -0.1628 24 C17 11.7961 -23.9964 -0.8758 C.ar 1 LGD -0.1264 25 C18 10.7750 -24.6387 -0.1939 C.ar 1 LGD -0.1091 26 C19 5.1056 -27.3303 3.3360 C.ar 1 LGD -0.0600 27 C20 7.4068 -27.7670 2.4492 C.ar 1 LGD -0.0855 28 C21 6.0889 -28.2399 2.9422 C.ar 1 LGD -0.1701 29 H1 12.8638 -17.3922 1.0695 H 1 LGD 0.1787 30 H2 12.9479 -18.3487 -1.8380 H 1 LGD 0.1484 31 H3 11.4817 -17.9695 -0.9373 H 1 LGD 0.1484 32 H4 15.1314 -17.9611 -0.7466 H 1 LGD 0.2452 33 H5 14.3328 -14.2315 -0.6676 H 1 LGD 0.2788 34 H6 8.3340 -23.9313 2.0027 H 1 LGD 0.1995 35 H7 13.8483 -21.1943 0.4535 H 1 LGD 0.1330 36 H8 14.3755 -20.3775 -1.0285 H 1 LGD 0.1330 37 H9 15.7455 -19.6283 0.8756 H 1 LGD 0.1484 38 H10 14.2546 -19.1955 1.8046 H 1 LGD 0.1484 39 H11 9.6728 -25.8665 2.7232 H 1 LGD 0.0891 40 H12 9.3287 -26.5509 1.1238 H 1 LGD 0.0891 41 H13 16.3970 -15.7203 -0.5703 H 1 LGD 0.1265 42 H14 16.0543 -14.8325 0.9220 H 1 LGD 0.1265 43 H15 15.0463 -16.7715 1.9613 H 1 LGD 0.1524 44 H16 16.5501 -17.3731 1.1515 H 1 LGD 0.1524 45 H17 12.7045 -22.0639 -1.3730 H 1 LGD 0.1237 46 H18 6.5947 -24.3914 2.8575 H 1 LGD 0.1645 47 H19 8.8659 -22.4313 2.7519 H 1 LGD 0.0897 48 H20 8.5380 -21.1717 1.5497 H 1 LGD 0.0897 49 H21 9.9712 -21.0921 2.6065 H 1 LGD 0.0897 50 H22 12.4203 -24.5513 -1.5607 H 1 LGD 0.1475 51 H23 10.6157 -25.6927 -0.3629 H 1 LGD 0.1515 52 H24 4.1238 -27.6067 3.7005 H 1 LGD 0.1742 53 H25 8.1671 -28.4713 2.1437 H 1 LGD 0.1440 54 H26 5.8874 -29.2997 2.9948 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