@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2016-01675561-01 SOURCE = Kishida2016 SOURCE_ID = KS122-1864376 SUPPLIER = IBS IDNUMBER = STOCK1S-73053 MOLECULAR_FORMULA = C25H26N4O3 MOLECULAR_WEIGHT = 430.508 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 2 NUM_OF_ACCEPTOR = 4 HOMO = -8.6013 LUMO = -0.5609 NUM_OF_CHIRAL_ATOMS = 0 LOGS = -8.0543 LOGP = 3.6788 NOTE = IBS_STOCK1S-73053;VitasMLab_STK527843;@<TRIPOS>MOLECULEKSH2016-01675561-01 58 61 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 -0.1254 1.7550 -0.0871 C.ar 1 LGD -0.1426 2 N1 2.2678 2.2452 -0.2561 N.am 1 LGD -0.2589 3 C2 -0.4099 3.0947 -0.2222 C.ar 1 LGD 0.0337 4 C3 1.2729 1.2413 -0.1085 C.2 1 LGD 0.3676 5 C4 1.9221 3.6029 -0.5435 C.2 1 LGD 0.3963 6 N2 0.5901 4.0561 -0.4048 N.am 1 LGD -0.2824 7 N3 -1.2733 1.0210 0.0480 N.ar 1 LGD -0.1515 8 C5 -1.8666 3.1991 -0.1676 C.ar 1 LGD -0.0980 9 N4 3.5341 1.8438 -0.6214 N.2 1 LGD -0.0282 10 C6 -2.3136 1.9102 -0.0025 C.ar 1 LGD 0.0107 11 O1 1.5727 0.0095 0.0069 O.2 1 LGD -0.3438 12 O2 2.7973 4.4354 -0.9420 O.2 1 LGD -0.3459 13 C7 4.4417 1.6217 0.2751 C.2 1 LGD 0.0117 14 C8 -2.7938 4.3577 -0.2538 C.ar 1 LGD -0.1522 15 C9 6.5455 2.4814 -0.3500 C.2 1 LGD -0.0626 16 C10 5.6757 1.4811 -0.1821 C.2 1 LGD -0.1165 17 C11 -3.7568 1.5781 0.0961 C.ar 1 LGD -0.1235 18 C12 -4.1720 4.0831 -0.1478 C.ar 1 LGD 0.0524 19 C13 6.3305 3.9218 0.0271 C.ar 1 LGD -0.0507 20 C14 -4.6507 2.6547 0.0195 C.ar 1 LGD -0.0920 21 O3 -5.1538 5.0713 -0.2155 O.3 1 LGD -0.2170 22 C15 6.1005 0.0742 -0.5968 C.3 1 LGD -0.1210 23 C16 7.2595 4.8347 -0.4818 C.ar 1 LGD -0.1033 24 C17 5.2465 4.4368 0.9400 C.ar 1 LGD -0.1033 25 C18 -4.7501 6.4175 0.1384 C.3 1 LGD -0.0638 26 C19 7.3752 -0.4236 0.1151 C.3 1 LGD -0.1566 27 C20 9.0479 -2.3086 0.3256 C.3 1 LGD -0.1598 28 C21 7.6782 -1.8903 -0.2399 C.3 1 LGD -0.1577 29 C22 9.3424 -3.7846 0.0238 C.3 1 LGD -0.2094 30 C23 7.1352 6.2973 -0.1983 C.ar 1 LGD -0.1312 31 C24 5.1322 5.8010 1.2024 C.ar 1 LGD -0.1312 32 C25 6.0988 6.7670 0.6032 C.ar 1 LGD -0.1210 33 H1 0.3468 4.9949 -0.6863 H 1 LGD 0.2766 34 H2 -1.3395 0.0192 0.1587 H 1 LGD 0.2820 35 H3 4.2266 1.6573 1.3438 H 1 LGD 0.1306 36 H4 -2.4047 5.3545 -0.3961 H 1 LGD 0.1437 37 H5 7.4748 2.2206 -0.8353 H 1 LGD 0.1349 38 H6 -4.1004 0.5614 0.2183 H 1 LGD 0.1505 39 H7 -5.7114 2.4611 0.0850 H 1 LGD 0.1494 40 H8 6.2675 0.0558 -1.6737 H 1 LGD 0.0956 41 H9 5.2938 -0.6292 -0.3854 H 1 LGD 0.0956 42 H10 8.0652 4.4920 -1.1149 H 1 LGD 0.1276 43 H11 4.5561 3.7819 1.4399 H 1 LGD 0.1276 44 H12 -4.0562 6.8081 -0.6061 H 1 LGD 0.0820 45 H13 -4.2825 6.4162 1.1237 H 1 LGD 0.0820 46 H14 -5.6347 7.0539 0.1626 H 1 LGD 0.0820 47 H15 7.2483 -0.3325 1.1938 H 1 LGD 0.0802 48 H16 8.2227 0.1920 -0.1835 H 1 LGD 0.0802 49 H17 9.0645 -2.1548 1.4044 H 1 LGD 0.0780 50 H18 9.8286 -1.6935 -0.1221 H 1 LGD 0.0780 51 H19 7.6872 -2.0099 -1.3234 H 1 LGD 0.0819 52 H20 6.8987 -2.5302 0.1739 H 1 LGD 0.0819 53 H21 10.3289 -4.0466 0.4044 H 1 LGD 0.0721 54 H22 9.3232 -3.9610 -1.0512 H 1 LGD 0.0721 55 H23 8.6003 -4.4212 0.5043 H 1 LGD 0.0721 56 H24 7.8454 6.9911 -0.6234 H 1 LGD 0.1320 57 H25 4.3508 6.1587 1.8568 H 1 LGD 0.1320 58 H26 6.0032 7.8239 0.8041 H 1 LGD 0.1311@<TRIPOS>BOND1 2 4 am 2 1 3 2 3 1 4 1 4 2 5 am 5 3 6 1 6 1 7 1 7 3 8 1 8 2 9 1 9 7 10 1 10 4 11 2 11 5 12 2 12 9 13 2 13 8 14 ar 14 15 16 2 15 13 16 1 16 10 17 ar 17 14 18 ar 18 15 19 1 19 17 20 ar 20 18 21 1 21 16 22 1 22 19 23 ar 23 19 24 ar 24 21 25 1 25 22 26 1 26 27 28 1 27 26 28 1 28 27 29 1 29 23 30 ar 30 24 31 ar 31 31 32 ar 32 8 10 ar 33 5 6 am 34 18 20 ar 35 30 32 ar 36 6 33 1 37 7 34 1 38 13 35 1 39 14 36 1 40 15 37 1 41 17 38 1 42 20 39 1 43 22 40 1 44 22 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 29 55 1 59 30 56 1 60 31 57 1 61 32 58 1