@<TRIPOS>COMMENTLIGANDBOX_ID = HTS1610-03720136-01 SOURCE = Namiki1610 SOURCE_ID = NS-014421128-0000 MOLECULAR_FORMULA = C26H28N4OS MOLECULAR_WEIGHT = 444.602 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 3 HOMO = -8.5789 LUMO = -0.6782 NUM_OF_CHIRAL_ATOMS = 0 LOGS = -8.8223 LOGP = 6.3345 NOTE =@<TRIPOS>MOLECULEHTS1610-03720136-01 60 63 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 N1 2.8765 3.6897 -0.4697 N.ar 1 LGD -0.1094 2 C1 3.9834 3.4450 0.2697 C.ar 1 LGD -0.0966 3 C2 1.9834 2.8999 0.1660 C.ar 1 LGD -0.2670 4 N2 3.7969 2.5565 1.2743 N.ar 1 LGD -0.0712 5 N3 2.4980 2.2080 1.2106 N.ar 1 LGD -0.0826 6 C3 -3.9421 0.7754 -0.1101 C.ar 1 LGD 0.0351 7 C4 5.3315 4.1063 0.0310 C.3 1 LGD -0.0441 8 N4 -2.5427 0.7963 -0.2815 N.am 1 LGD -0.3350 9 C5 5.3773 5.5947 0.3772 C.ar 1 LGD -0.0766 10 S1 0.3249 2.8578 -0.2443 S.3 1 LGD 0.2579 11 C6 -1.6311 1.1630 0.6522 C.2 1 LGD 0.3032 12 C7 6.5163 6.3646 0.0845 C.ar 1 LGD -0.0268 13 C8 -4.6037 -0.4548 0.0340 C.ar 1 LGD -0.0504 14 C9 -4.6887 2.0847 -0.0532 C.ar 1 LGD -0.0504 15 O1 -1.9787 1.4953 1.8186 O.2 1 LGD -0.3383 16 C10 -0.1860 1.1596 0.2015 C.3 1 LGD -0.2838 17 C11 2.6768 4.6065 -1.5976 C.3 1 LGD -0.0533 18 C12 6.5325 7.8332 0.3759 C.ar 1 LGD -0.0342 19 C13 4.2113 6.2746 1.0465 C.ar 1 LGD -0.1225 20 C14 4.2323 7.6431 1.3093 C.ar 1 LGD -0.1306 21 C15 -6.7735 0.7602 0.3968 C.ar 1 LGD -0.1232 22 C16 7.7492 5.7564 -0.5196 C.ar 1 LGD -0.1297 23 C17 -6.0618 2.0584 0.2134 C.ar 1 LGD -0.1321 24 C18 -6.0817 -0.4432 0.2997 C.ar 1 LGD -0.1321 25 C19 -3.8292 -1.7699 -0.0403 C.3 1 LGD -0.1190 26 C20 -3.9451 3.4010 -0.2779 C.3 1 LGD -0.1190 27 C21 5.4299 8.4572 0.9534 C.ar 1 LGD -0.1183 28 C22 7.7423 8.6422 0.0395 C.ar 1 LGD -0.1182 29 C23 -4.6554 -3.0653 -0.0508 C.3 1 LGD -0.2060 30 C24 -4.7920 4.6500 -0.5669 C.3 1 LGD -0.2060 31 C25 8.8609 6.5515 -0.8010 C.ar 1 LGD -0.1222 32 C26 8.8569 8.0227 -0.5227 C.ar 1 LGD -0.1308 33 H1 5.5903 3.9764 -1.0191 H 1 LGD 0.1129 34 H2 6.0832 3.5906 0.6284 H 1 LGD 0.1129 35 H3 -2.2091 0.5003 -1.1874 H 1 LGD 0.2277 36 H4 0.3860 0.7748 1.0447 H 1 LGD 0.1396 37 H5 -0.0891 0.4905 -0.6544 H 1 LGD 0.1396 38 H6 2.0468 4.1327 -2.3504 H 1 LGD 0.1069 39 H7 3.6347 4.8638 -2.0490 H 1 LGD 0.1069 40 H8 2.1924 5.5167 -1.2432 H 1 LGD 0.1069 41 H9 3.3357 5.7146 1.3366 H 1 LGD 0.1419 42 H10 3.3820 8.1145 1.7799 H 1 LGD 0.1385 43 H11 -7.8345 0.7548 0.5992 H 1 LGD 0.1340 44 H12 7.8029 4.6998 -0.7335 H 1 LGD 0.1340 45 H13 -6.6349 2.9699 0.2837 H 1 LGD 0.1371 46 H14 -6.6293 -1.3634 0.4331 H 1 LGD 0.1371 47 H15 -3.1461 -1.8099 0.8079 H 1 LGD 0.0900 48 H16 -3.2276 -1.7590 -0.9488 H 1 LGD 0.0900 49 H17 -3.2701 3.2667 -1.1226 H 1 LGD 0.0900 50 H18 -3.3346 3.6022 0.6013 H 1 LGD 0.0900 51 H19 5.4415 9.5184 1.1556 H 1 LGD 0.1382 52 H20 7.7588 9.7050 0.2336 H 1 LGD 0.1373 53 H21 -3.9914 -3.9221 -0.1577 H 1 LGD 0.0758 54 H22 -5.3541 -3.0590 -0.8870 H 1 LGD 0.0758 55 H23 -5.2070 -3.1703 0.8827 H 1 LGD 0.0758 56 H24 -4.1369 5.4899 -0.7947 H 1 LGD 0.0758 57 H25 -5.3933 4.9096 0.3036 H 1 LGD 0.0758 58 H26 -5.4447 4.4730 -1.4210 H 1 LGD 0.0758 59 H27 9.7430 6.0969 -1.2276 H 1 LGD 0.1332 60 H28 9.7310 8.6116 -0.7593 H 1 LGD 0.1337@<TRIPOS>BOND1 1 2 1 2 1 3 1 3 1 17 1 4 2 4 2 5 2 7 1 6 3 5 2 7 3 10 1 8 4 5 1 9 6 8 1 10 6 13 ar 11 6 14 ar 12 7 9 1 13 8 11 am 14 9 12 ar 15 9 19 ar 16 10 16 1 17 11 15 2 18 11 16 1 19 12 18 ar 20 12 22 1 21 13 24 ar 22 13 25 1 23 14 23 ar 24 14 26 1 25 18 27 ar 26 18 28 1 27 19 20 ar 28 20 27 ar 29 21 23 ar 30 21 24 ar 31 22 31 2 32 25 29 1 33 26 30 1 34 28 32 2 35 31 32 1 36 7 33 1 37 7 34 1 38 8 35 1 39 16 36 1 40 16 37 1 41 17 38 1 42 17 39 1 43 17 40 1 44 19 41 1 45 20 42 1 46 21 43 1 47 22 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 30 58 1 62 31 59 1 63 32 60 1