@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1710-04956318-02 SOURCE = Namiki1710 SOURCE_ID = NS-021577937-0000 MOLECULAR_FORMULA = C25H29N5O3 MOLECULAR_WEIGHT = 447.539 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 4 NUM_OF_CHIRAL_ATOMS = 3 TPSA = 87.5400 HOMO = -8.7218 LUMO = 0.2656 LOGP = 2.456 LOGS = -4.311@<TRIPOS>MOLECULEHTS1710-04956318-02 62 65 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 -0.2677 -0.3957 1.1478 N.am 1 LGD -0.4661 2 C1 -1.3810 -1.3254 1.4090 C.3 1 LGD 0.0481 3 C2 -1.0981 -2.2138 2.6504 C.2 1 LGD 0.6546 4 C3 -2.6370 -0.4534 1.6035 C.3 1 LGD -0.1019 5 C4 -2.3255 0.8435 0.8400 C.3 1 LGD 0.1126 6 C5 -0.7796 0.9512 0.8279 C.3 1 LGD 0.1346 7 N2 3.7028 1.6954 -2.6703 N.ar 1 LGD -0.5651 8 C6 1.0550 -0.8277 1.0408 C.2 1 LGD 0.6830 9 N3 3.4773 0.3424 -0.8257 N.ar 1 LGD -0.1777 10 C7 3.8145 1.6092 -1.3313 C.ar 1 LGD 0.4171 11 N4 -2.9517 2.0162 1.4672 N.am 1 LGD -0.5788 12 C8 2.1629 0.2043 1.3257 C.3 1 LGD -0.1748 13 C9 3.1443 -0.3616 -1.9456 C.ar 1 LGD -0.0653 14 C10 3.2776 0.4614 -3.0183 C.ar 1 LGD 0.0611 15 C11 -3.2814 3.1561 0.7488 C.2 1 LGD 0.6594 16 N5 -1.6412 -3.5039 2.6525 N.am 1 LGD -0.4566 17 C12 3.4862 -0.0975 0.5782 C.3 1 LGD 0.0558 18 O1 -0.4667 -1.7816 3.6023 O.2 1 LGD -0.6387 19 O2 1.3238 -2.0037 0.8636 O.2 1 LGD -0.6325 20 C13 -0.2824 1.4906 -0.5134 C.ar 1 LGD -0.1188 21 O3 -3.0948 3.1985 -0.4549 O.2 1 LGD -0.6159 22 C14 2.7358 -1.6967 -2.0594 C.ar 1 LGD -0.1269 23 C15 -3.8767 4.3375 1.5079 C.3 1 LGD -0.1723 24 C16 -2.1565 -4.1697 1.4389 C.3 1 LGD 0.0696 25 C17 -1.5062 -4.3764 3.8352 C.3 1 LGD 0.0696 26 C18 2.9836 0.0169 -4.3133 C.ar 1 LGD -0.0734 27 C19 -0.3700 0.7049 -1.6795 C.ar 1 LGD -0.1168 28 C20 0.2357 2.7963 -0.5994 C.ar 1 LGD -0.1168 29 C21 2.4241 -2.1689 -3.3503 C.ar 1 LGD -0.1196 30 C22 2.5437 -1.3147 -4.4720 C.ar 1 LGD -0.1548 31 C23 0.6566 3.3117 -1.8353 C.ar 1 LGD -0.1251 32 C24 0.0446 1.2233 -2.9155 C.ar 1 LGD -0.1251 33 C25 0.5559 2.5275 -2.9945 C.ar 1 LGD -0.1154 34 H1 -1.5038 -1.9397 0.5104 H 1 LGD 0.0812 35 H2 -3.5428 -0.9463 1.2286 H 1 LGD 0.0727 36 H3 -2.7779 -0.2345 2.6706 H 1 LGD 0.0727 37 H4 -2.6880 0.7203 -0.1892 H 1 LGD 0.1124 38 H5 -0.4643 1.6243 1.6357 H 1 LGD 0.0703 39 H6 4.1300 2.4114 -0.6774 H 1 LGD 0.0643 40 H7 -3.1252 2.0044 2.4613 H 1 LGD 0.3428 41 H8 1.8396 1.2249 1.0985 H 1 LGD 0.0848 42 H9 2.3490 0.1783 2.4066 H 1 LGD 0.0848 43 H10 3.7210 -1.1682 0.6254 H 1 LGD 0.0757 44 H11 4.2992 0.4350 1.0875 H 1 LGD 0.0757 45 H12 2.6658 -2.3523 -1.1990 H 1 LGD 0.1575 46 H13 -3.1882 4.6582 2.2996 H 1 LGD 0.0667 47 H14 -4.0542 5.1803 0.8278 H 1 LGD 0.0667 48 H15 -4.8278 4.0445 1.9692 H 1 LGD 0.0667 49 H16 -1.3860 -4.1538 0.6572 H 1 LGD 0.0493 50 H17 -2.4139 -5.2153 1.6506 H 1 LGD 0.0493 51 H18 -3.0525 -3.6477 1.0810 H 1 LGD 0.0493 52 H19 -0.5242 -4.8661 3.8167 H 1 LGD 0.0493 53 H20 -1.5962 -3.7820 4.7530 H 1 LGD 0.0493 54 H21 -2.2930 -5.1413 3.8361 H 1 LGD 0.0493 55 H22 3.0846 0.6793 -5.1679 H 1 LGD 0.1453 56 H23 -0.7681 -0.3047 -1.6305 H 1 LGD 0.1332 57 H24 0.3034 3.4160 0.2902 H 1 LGD 0.1332 58 H25 2.0939 -3.1950 -3.4845 H 1 LGD 0.1294 59 H26 2.3013 -1.6883 -5.4627 H 1 LGD 0.1301 60 H27 1.0564 4.3198 -1.8954 H 1 LGD 0.1367 61 H28 -0.0274 0.6133 -3.8112 H 1 LGD 0.1367 62 H29 0.8827 2.9262 -3.9505 H 1 LGD 0.1375@<TRIPOS>BOND1 1 2 1 2 2 3 1 3 2 4 1 4 5 6 1 5 1 6 1 6 7 10 2 7 1 8 am 8 9 17 1 9 9 10 1 10 5 11 1 11 8 12 1 12 9 13 1 13 13 14 ar 14 11 15 am 15 3 16 am 16 12 17 1 17 3 18 2 18 8 19 2 19 6 20 1 20 15 21 2 21 13 22 ar 22 15 23 1 23 16 24 1 24 16 25 1 25 14 26 ar 26 20 27 ar 27 20 28 ar 28 22 29 ar 29 29 30 ar 30 28 31 ar 31 27 32 ar 32 31 33 ar 33 4 5 1 34 32 33 ar 35 7 14 1 36 26 30 ar 37 2 34 1 38 4 35 1 39 4 36 1 40 5 37 1 41 6 38 1 42 10 39 1 43 11 40 1 44 12 41 1 45 12 42 1 46 17 43 1 47 17 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 23 48 1 52 24 49 1 53 24 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 27 56 1 60 28 57 1 61 29 58 1 62 30 59 1 63 31 60 1 64 32 61 1 65 33 62 1