@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1710-01044254-02 SOURCE = Namiki1710 SOURCE_ID = NS-012161391-0001 MOLECULAR_FORMULA = C17H25N2O2S MOLECULAR_WEIGHT = 321.464 MOLECULAR_CHARGE = 1 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 2 NUM_OF_CHIRAL_ATOMS = 2 TPSA = 33.9800 HOMO = -10.7632 LUMO = -3.9938 LOGP = 4.660 LOGS = -5.220@<TRIPOS>MOLECULEHTS1710-01044254-02 47 50 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 -1.9454 1.5691 -0.9107 N.am 1 LGD -0.3591 2 C1 -2.5738 1.3545 -2.1443 C.ar 1 LGD 0.0322 3 C2 -2.5144 1.9596 0.2956 C.2 1 LGD 0.7019 4 S1 -1.7116 0.8677 -3.6096 S.3 1 LGD -0.0942 5 C3 -0.1793 1.4753 0.7436 C.3 1 LGD -0.0785 6 N2 1.4774 -0.1875 1.1589 N.4 1 LGD -0.6904 7 C4 -3.9234 1.5043 -2.3944 C.ar 1 LGD -0.1539 8 C5 -0.4943 1.3973 -0.7733 C.3 1 LGD 0.0947 9 C6 -1.4307 2.1571 1.3462 C.3 1 LGD -0.1602 10 C7 0.0290 0.0611 1.3185 C.3 1 LGD 0.1136 11 C8 -3.2130 0.8719 -4.5190 C.ar 1 LGD -0.0621 12 C9 -4.2844 1.2282 -3.7445 C.ar 1 LGD -0.1366 13 O1 -3.7028 2.1110 0.5131 O.2 1 LGD -0.5569 14 C10 1.9660 -1.3476 1.9469 C.3 1 LGD 0.1292 15 C11 2.0898 1.0917 1.5820 C.3 1 LGD 0.1115 16 C12 1.1547 2.1913 1.0541 C.3 1 LGD -0.0979 17 O2 3.2969 -3.9084 1.8495 O.3 1 LGD -0.3822 18 C13 3.5066 -1.4975 1.7876 C.3 1 LGD -0.1398 19 C14 1.2564 -2.6532 1.4881 C.3 1 LGD -0.1398 20 C15 1.8872 -3.9037 2.1443 C.3 1 LGD 0.1245 21 C16 4.0212 -2.8066 2.4282 C.3 1 LGD 0.1245 22 C17 -3.3391 0.5362 -5.9805 C.3 1 LGD -0.0321 23 H1 -4.6650 1.8022 -1.6650 H 1 LGD 0.1871 24 H2 0.0015 2.2098 -1.3195 H 1 LGD 0.0638 25 H3 -0.1788 0.4344 -1.1954 H 1 LGD 0.0638 26 H4 -1.2729 3.2341 1.4859 H 1 LGD 0.0999 27 H5 -1.7329 1.7102 2.3020 H 1 LGD 0.0999 28 H6 -0.5651 -0.6865 0.7895 H 1 LGD 0.1121 29 H7 -0.2176 0.0489 2.3819 H 1 LGD 0.1121 30 H8 -5.3025 1.2968 -4.1119 H 1 LGD 0.1700 31 H9 1.7381 -1.1772 3.0009 H 1 LGD 0.1033 32 H10 3.1001 1.1925 1.1809 H 1 LGD 0.1064 33 H11 2.1192 1.1268 2.6726 H 1 LGD 0.1064 34 H12 1.0377 2.9736 1.8148 H 1 LGD 0.0984 35 H13 1.5855 2.6550 0.1579 H 1 LGD 0.0984 36 H14 3.7720 -1.4890 0.7225 H 1 LGD 0.0748 37 H15 4.0232 -0.6507 2.2557 H 1 LGD 0.0748 38 H16 0.1908 -2.6185 1.7458 H 1 LGD 0.0748 39 H17 1.3219 -2.7476 0.3964 H 1 LGD 0.0748 40 H18 1.4190 -4.8096 1.7393 H 1 LGD 0.0789 41 H19 1.7259 -3.8857 3.2301 H 1 LGD 0.0789 42 H20 5.0942 -2.9184 2.2273 H 1 LGD 0.0789 43 H21 3.8727 -2.7818 3.5156 H 1 LGD 0.0789 44 H22 -2.4078 0.1059 -6.3692 H 1 LGD 0.0567 45 H23 -4.1418 -0.1927 -6.1490 H 1 LGD 0.0567 46 H24 -3.5676 1.4331 -6.5696 H 1 LGD 0.0567 47 H25 1.6766 -0.3382 0.1794 H 1 LGD 0.4451@<TRIPOS>BOND1 1 2 1 2 1 3 am 3 2 4 1 4 5 8 1 5 6 10 1 6 2 7 2 7 1 8 1 8 3 9 1 9 5 10 1 10 4 11 1 11 7 12 1 12 3 13 2 13 6 14 1 14 15 16 1 15 5 16 1 16 17 20 1 17 14 18 1 18 14 19 1 19 19 20 1 20 18 21 1 21 11 22 1 22 5 9 1 23 11 12 2 24 6 15 1 25 17 21 1 26 7 23 1 27 8 24 1 28 8 25 1 29 9 26 1 30 9 27 1 31 10 28 1 32 10 29 1 33 12 30 1 34 14 31 1 35 15 32 1 36 15 33 1 37 16 34 1 38 16 35 1 39 18 36 1 40 18 37 1 41 19 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 22 46 1 50 6 47 1