@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2016-02299893-02 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>MOLECULEKSH2016-02299893-02 55 58 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 1.9461 0.2407 1.3542 C.3 1 LGD -0.1699 2 N1 1.4830 0.0625 -0.0700 N.4 1 LGD -0.0119 3 C2 1.7316 -1.3015 -0.6226 C.3 1 LGD -0.1386 4 C3 3.2168 -1.6724 -0.5782 C.3 1 LGD -0.0272 5 N2 4.1714 -0.6326 -1.0424 N.am 1 LGD -0.3742 6 C4 3.6557 0.7793 -1.2207 C.3 1 LGD 0.0824 7 C5 2.1420 1.0077 -1.0153 C.3 1 LGD -0.1361 8 C6 4.0059 1.3609 -2.5867 C.ar 1 LGD -0.1234 9 C7 4.4602 2.6822 -2.6772 C.ar 1 LGD -0.1048 10 C8 4.7736 3.2390 -3.9187 C.ar 1 LGD -0.1189 11 C9 4.6355 2.4777 -5.0804 C.ar 1 LGD -0.0985 12 C10 4.1770 1.1615 -4.9995 C.ar 1 LGD -0.1189 13 C11 3.8568 0.6064 -3.7584 C.ar 1 LGD -0.1048 14 C12 5.5315 -0.8609 -1.2196 C.2 1 LGD 0.3636 15 O1 6.2665 0.1009 -1.5851 O.2 1 LGD -0.3254 16 C13 6.1919 -2.2344 -1.0257 C.ar 1 LGD -0.1581 17 C14 7.4758 -2.3787 -1.5862 C.ar 1 LGD -0.0552 18 C15 8.1935 -3.5746 -1.5167 C.ar 1 LGD -0.1894 19 C16 7.6583 -4.6847 -0.8531 C.ar 1 LGD 0.1265 20 O2 8.2938 -5.9210 -0.7331 O.3 1 LGD -0.2058 21 C17 9.5305 -6.1157 -1.4656 C.3 1 LGD 0.0326 22 C18 10.0733 -7.5251 -1.3011 C.ar 1 LGD -0.1532 23 C19 11.1306 -7.9338 -2.1082 C.ar 1 LGD -0.0884 24 C20 11.6337 -9.2195 -1.9563 C.ar 1 LGD -0.1720 25 C21 11.0890 -10.0908 -1.0101 C.ar 1 LGD -0.0405 26 N3 10.0511 -9.6707 -0.2248 N.ar 1 LGD -0.1677 27 C22 9.5376 -8.4085 -0.3524 C.ar 1 LGD -0.0371 28 C23 6.4105 -4.5490 -0.2508 C.ar 1 LGD -0.1894 29 C24 5.6926 -3.3544 -0.3284 C.ar 1 LGD -0.0552 30 H1 1.4343 -0.5059 1.9850 H 1 LGD 0.1425 31 H2 3.0388 0.0934 1.3920 H 1 LGD 0.1425 32 H3 1.6870 1.2625 1.6797 H 1 LGD 0.1425 33 H4 0.4671 0.2394 -0.0971 H 1 LGD 0.2535 34 H5 1.1492 -2.0301 -0.0329 H 1 LGD 0.1493 35 H6 1.3849 -1.3071 -1.6703 H 1 LGD 0.1493 36 H7 3.4432 -1.8851 0.4656 H 1 LGD 0.1184 37 H8 3.3442 -2.5744 -1.1771 H 1 LGD 0.1184 38 H9 4.1636 1.3795 -0.4642 H 1 LGD 0.1206 39 H10 1.6405 0.8719 -1.9890 H 1 LGD 0.1478 40 H11 1.9673 2.0381 -0.6621 H 1 LGD 0.1478 41 H12 4.5702 3.2809 -1.7845 H 1 LGD 0.1303 42 H13 5.1234 4.2594 -3.9796 H 1 LGD 0.1496 43 H14 4.8812 2.9076 -6.0407 H 1 LGD 0.1510 44 H15 4.0690 0.5722 -5.8984 H 1 LGD 0.1496 45 H16 3.4991 -0.4118 -3.7094 H 1 LGD 0.1303 46 H17 7.9342 -1.5607 -2.1226 H 1 LGD 0.1417 47 H18 9.1630 -3.6158 -1.9890 H 1 LGD 0.1551 48 H19 10.2778 -5.4104 -1.1007 H 1 LGD 0.0892 49 H20 9.3461 -5.9341 -2.5254 H 1 LGD 0.0892 50 H21 11.5575 -7.2647 -2.8416 H 1 LGD 0.1430 51 H22 12.4548 -9.5494 -2.5758 H 1 LGD 0.1476 52 H23 11.4238 -11.1053 -0.8316 H 1 LGD 0.1779 53 H24 8.7202 -8.1848 0.3220 H 1 LGD 0.1756 54 H25 5.9929 -5.3823 0.2957 H 1 LGD 0.1551 55 H26 4.7757 -3.3493 0.2216 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