@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1610-04372624-02 SOURCE = Namiki1610 SOURCE_ID = NS-016041635-0000 MOLECULAR_FORMULA = C23H25N5O2S2 MOLECULAR_WEIGHT = 467.616 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 2 NUM_OF_ACCEPTOR = 4 HOMO = -8.5920 LUMO = -0.6394 NUM_OF_CHIRAL_ATOMS = 1 LOGS = -6.5745 LOGP = 4.1657 NOTE =@<TRIPOS>MOLECULEHTS1610-04372624-02 57 61 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 -1.9763 -1.2811 -0.7572 N.ar 1 LGD -0.1111 2 C1 -2.9902 -1.0573 0.1093 C.ar 1 LGD -0.0161 3 N2 -4.2304 -0.9962 -0.4240 N.ar 1 LGD -0.0690 4 C2 -2.6995 -1.3705 -1.8983 C.ar 1 LGD -0.2987 5 N3 -4.0370 -1.2096 -1.7399 N.ar 1 LGD -0.0178 6 C3 -2.7999 -0.8451 1.5831 C.ar 1 LGD -0.3206 7 N4 2.4484 -6.3469 -9.7968 N.ar 1 LGD -0.1851 8 C4 1.6018 -5.8550 -8.8345 C.ar 1 LGD -0.1001 9 C5 2.3572 -5.3389 -7.7774 C.ar 1 LGD -0.1509 10 C6 -0.5179 -1.3172 -0.5607 C.3 1 LGD 0.0040 11 S1 -2.0282 -1.6382 -3.4418 S.3 1 LGD 0.2896 12 C7 3.7578 -5.5502 -8.1642 C.ar 1 LGD -0.0948 13 S2 -1.7191 -1.7512 2.5504 S.3 1 LGD 0.4787 14 C8 3.7319 -6.1609 -9.3881 C.ar 1 LGD -0.0113 15 C9 -1.3607 -4.0103 -4.6539 C.2 1 LGD 0.3056 16 C10 -3.5443 0.0880 2.2955 C.ar 1 LGD -0.0933 17 C11 -2.1721 -0.8820 3.9478 C.ar 1 LGD -0.3863 18 C12 -3.1515 0.0752 3.7229 C.ar 1 LGD -0.1492 19 O1 -2.3213 -4.3918 -5.3767 O.2 1 LGD -0.3554 20 O2 1.4428 0.0294 -0.0145 O.3 1 LGD -0.2858 21 C13 -1.5622 -3.3927 -3.2878 C.3 1 LGD -0.3132 22 N5 -0.0729 -4.1299 -5.0592 N.am 1 LGD -0.3822 23 C14 0.0050 0.0235 -0.0123 C.3 1 LGD 0.0083 24 C15 0.3240 -4.7274 -6.3387 C.3 1 LGD -0.0057 25 C16 1.8515 -4.7021 -6.4970 C.3 1 LGD -0.0974 26 C17 4.9571 -5.2477 -7.5263 C.ar 1 LGD -0.0754 27 C18 1.9341 1.3836 -0.0989 C.3 1 LGD -0.0165 28 C19 4.8816 -6.5241 -10.0819 C.ar 1 LGD -0.1372 29 C20 -0.3585 1.2490 -0.8558 C.3 1 LGD -0.1885 30 C21 6.1408 -5.5990 -8.1967 C.ar 1 LGD -0.1601 31 C22 0.7076 2.2545 -0.4087 C.3 1 LGD -0.1956 32 C23 6.1040 -6.2292 -9.4577 C.ar 1 LGD -0.1126 33 H1 2.1660 -6.7772 -10.6657 H 1 LGD 0.2550 34 H2 0.5294 -5.9119 -8.9756 H 1 LGD 0.1689 35 H3 -0.0273 -1.5211 -1.5113 H 1 LGD 0.1226 36 H4 -0.2662 -2.1229 0.1275 H 1 LGD 0.1226 37 H5 -4.2875 0.7485 1.8715 H 1 LGD 0.1753 38 H6 -1.6698 -1.1447 4.8704 H 1 LGD 0.1695 39 H7 -3.5655 0.7248 4.4804 H 1 LGD 0.1627 40 H8 -2.3667 -3.9537 -2.8122 H 1 LGD 0.1228 41 H9 -0.6403 -3.5025 -2.7168 H 1 LGD 0.1228 42 H10 0.6503 -3.8005 -4.4366 H 1 LGD 0.2239 43 H11 -0.3318 0.1850 1.0118 H 1 LGD 0.1002 44 H12 -0.1374 -4.1700 -7.1548 H 1 LGD 0.0964 45 H13 -0.0283 -5.7591 -6.3750 H 1 LGD 0.0964 46 H14 2.1953 -3.6684 -6.4730 H 1 LGD 0.0879 47 H15 2.3046 -5.2281 -5.6571 H 1 LGD 0.0879 48 H16 4.9773 -4.7651 -6.5603 H 1 LGD 0.1367 49 H17 2.3885 1.6769 0.8480 H 1 LGD 0.0912 50 H18 2.6681 1.4456 -0.9026 H 1 LGD 0.0912 51 H19 4.8427 -7.0068 -11.0482 H 1 LGD 0.1369 52 H20 -0.2516 1.0271 -1.9176 H 1 LGD 0.1069 53 H21 -1.3661 1.6059 -0.6422 H 1 LGD 0.1069 54 H22 7.0950 -5.3831 -7.7387 H 1 LGD 0.1312 55 H23 0.3828 2.7631 0.4994 H 1 LGD 0.0976 56 H24 0.9185 2.9875 -1.1864 H 1 LGD 0.0976 57 H25 7.0294 -6.4889 -9.9508 H 1 LGD 0.1326@<TRIPOS>BOND1 1 2 1 2 1 4 1 3 1 10 1 4 2 3 2 5 2 6 1 6 3 5 1 7 4 5 2 8 4 11 1 9 6 13 1 10 6 16 2 11 7 8 1 12 7 14 1 13 8 9 2 14 9 12 1 15 9 25 1 16 10 23 1 17 11 21 1 18 12 14 ar 19 12 26 ar 20 13 17 1 21 14 28 ar 22 15 19 2 23 15 21 1 24 15 22 am 25 16 18 1 26 17 18 2 27 20 23 1 28 20 27 1 29 22 24 1 30 23 29 1 31 24 25 1 32 26 30 ar 33 27 31 1 34 28 32 ar 35 29 31 1 36 30 32 ar 37 7 33 1 38 8 34 1 39 10 35 1 40 10 36 1 41 16 37 1 42 17 38 1 43 18 39 1 44 21 40 1 45 21 41 1 46 22 42 1 47 23 43 1 48 24 44 1 49 24 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 32 57 1