@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1610-06403450-01 SOURCE = Namiki1610 SOURCE_ID = NS-019769902-0000 MOLECULAR_FORMULA = C19H18N3O3FS MOLECULAR_WEIGHT = 387.434 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 2 NUM_OF_ACCEPTOR = 4 HOMO = -8.2590 LUMO = -0.7333 NUM_OF_CHIRAL_ATOMS = 0 LOGS = -5.4357 LOGP = 2.4192 NOTE =@<TRIPOS>MOLECULEHTS1610-06403450-01 45 47 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 C1 -2.5236 8.2801 -0.0027 C.ar 1 LGD -0.0340 2 N1 -2.4541 9.6009 0.3192 N.ar 1 LGD -0.1346 3 C2 -3.5814 10.2500 -0.0588 C.ar 1 LGD -0.1261 4 C3 -1.4865 7.2271 0.2729 C.2 1 LGD 0.3816 5 S1 -4.7548 9.3338 -0.8698 S.3 1 LGD 0.5273 6 C4 -3.7308 8.0070 -0.6518 C.ar 1 LGD -0.5119 7 N2 -3.6455 11.6228 0.1279 N.pl3 1 LGD -0.2590 8 N3 -1.8260 5.9890 -0.1764 N.am 1 LGD -0.3204 9 C5 -4.7121 12.5139 0.0765 C.ar 1 LGD 0.0601 10 C6 -4.4002 13.9641 -0.1535 C.ar 1 LGD 0.0707 11 C7 -1.2019 2.2984 0.1218 C.ar 1 LGD 0.1038 12 C8 -1.8803 3.5144 0.0761 C.ar 1 LGD -0.1960 13 C9 -5.4498 14.8936 -0.1454 C.ar 1 LGD -0.1817 14 C10 -1.1047 4.7816 -0.0872 C.ar 1 LGD 0.0766 15 O1 -0.4015 7.4586 0.8735 O.2 1 LGD -0.3263 16 C11 0.2931 2.2368 0.0079 C.ar 1 LGD -0.1135 17 C12 -6.0252 12.1127 0.3363 C.ar 1 LGD -0.1482 18 C13 1.0047 3.4285 -0.1498 C.ar 1 LGD -0.0922 19 C14 -6.8623 14.4685 0.1042 C.ar 1 LGD 0.0834 20 F1 -1.9254 1.1551 0.2724 F 1 LGD -0.1046 21 C15 0.2871 4.7405 -0.2155 C.ar 1 LGD -0.1439 22 C16 -7.1329 13.1145 0.3393 C.ar 1 LGD -0.2020 23 O2 -3.0689 14.3147 -0.3941 O.3 1 LGD -0.2236 24 O3 -7.8306 15.4732 0.1172 O.3 1 LGD -0.2169 25 C17 1.0416 0.9181 0.0601 C.3 1 LGD -0.1669 26 C18 -2.6876 15.6861 -0.1248 C.3 1 LGD -0.0625 27 C19 -9.2143 15.0643 -0.0097 C.3 1 LGD -0.0628 28 H1 -4.1024 7.0647 -1.0354 H 1 LGD 0.1630 29 H2 -2.7441 12.0630 0.2446 H 1 LGD 0.2634 30 H3 -2.7395 5.8903 -0.5943 H 1 LGD 0.2324 31 H4 -2.9575 3.5401 0.1569 H 1 LGD 0.1470 32 H5 -5.2643 15.9412 -0.3263 H 1 LGD 0.1525 33 H6 -6.2572 11.0873 0.5770 H 1 LGD 0.1466 34 H7 2.0818 3.4078 -0.2328 H 1 LGD 0.1453 35 H8 0.8574 5.6429 -0.3773 H 1 LGD 0.1634 36 H9 -8.1341 12.7683 0.5450 H 1 LGD 0.1405 37 H10 0.3522 0.0787 -0.0109 H 1 LGD 0.0879 38 H11 1.5911 0.8502 0.9981 H 1 LGD 0.0879 39 H12 1.7439 0.8644 -0.7710 H 1 LGD 0.0879 40 H13 -3.1680 16.3545 -0.8395 H 1 LGD 0.0861 41 H14 -1.6066 15.7760 -0.2314 H 1 LGD 0.0861 42 H15 -2.9715 15.9560 0.8930 H 1 LGD 0.0861 43 H16 -9.5133 14.4820 0.8621 H 1 LGD 0.0825 44 H17 -9.3430 14.4756 -0.9186 H 1 LGD 0.0825 45 H18 -9.8384 15.9561 -0.0687 H 1 LGD 0.0825@<TRIPOS>BOND1 1 2 1 2 2 3 2 3 1 4 1 4 5 6 1 5 1 6 2 6 3 7 1 7 4 8 am 8 7 9 1 9 9 10 ar 10 11 12 ar 11 12 14 ar 12 10 13 ar 13 8 14 1 14 4 15 2 15 16 18 ar 16 9 17 ar 17 18 21 ar 18 19 22 ar 19 11 20 1 20 14 21 ar 21 17 22 ar 22 10 23 1 23 19 24 1 24 16 25 1 25 23 26 1 26 24 27 1 27 3 5 1 28 11 16 ar 29 13 19 ar 30 6 28 1 31 7 29 1 32 8 30 1 33 12 31 1 34 13 32 1 35 17 33 1 36 18 34 1 37 21 35 1 38 22 36 1 39 25 37 1 40 25 38 1 41 25 39 1 42 26 40 1 43 26 41 1 44 26 42 1 45 27 43 1 46 27 44 1 47 27 45 1