@<TRIPOS>COMMENTLIGANDBOX_ID = HTS2204-01486306-02 SOURCE = Namiki2204 SOURCE_ID = NS-012650585-0000 MOLECULAR_FORMULA = C30H34N4O5S MOLECULAR_WEIGHT = 562.690 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 5 NUM_OF_CHIRAL_ATOMS = 1 TPSA = 83.5800 HOMO = -8.1858 LUMO = -0.6363 mLOGS = -4.355 mLOGD = 2.963 mLOGPA = -5.129@<TRIPOS>MOLECULEHTS2204-01486306-02 74 77 0 0 0 SMALL MOPAC_AM1BCC@<TRIPOS>ATOM1 N1 1.4760 -1.7945 -0.8867 N.am 1 LGD -0.3519 2 C1 0.4521 -0.9489 -1.2772 C.2 1 LGD 0.5823 3 C2 0.9366 -2.9550 -0.3551 C.2 1 LGD 0.6730 4 N2 -0.7666 -1.5233 -0.9792 N.am 1 LGD -0.4445 5 C3 -0.5939 -2.8611 -0.4002 C.3 1 LGD 0.0177 6 C4 -1.2693 -3.0608 0.9890 C.3 1 LGD -0.1509 7 C5 -1.0142 -1.9273 1.9943 C.2 1 LGD 0.6693 8 C6 2.8586 -1.4978 -1.0471 C.ar 1 LGD -0.0132 9 S1 0.6383 0.4482 -2.1875 S.2 1 LGD -0.5434 10 C7 -2.0829 -1.0093 -1.3904 C.3 1 LGD 0.1292 11 O1 1.5761 -3.8820 0.1130 O.2 1 LGD -0.5676 12 C8 -6.3358 0.4249 -0.9939 C.ar 1 LGD 0.1270 13 N3 0.2805 -1.4482 2.1528 N.am 1 LGD -0.4899 14 C9 5.6128 -0.9080 -1.3700 C.ar 1 LGD 0.2173 15 C10 -6.4643 1.7602 -1.4280 C.ar 1 LGD 0.1283 16 N4 6.9706 -0.6078 -1.5435 N.pl3 1 LGD -0.7470 17 O2 -1.9234 -1.4814 2.6731 O.2 1 LGD -0.5589 18 C11 -5.0560 -0.0978 -0.7064 C.ar 1 LGD -0.1801 19 C12 3.3761 -0.2647 -0.6164 C.ar 1 LGD -0.0674 20 C13 3.7257 -2.4429 -1.6213 C.ar 1 LGD -0.0674 21 C14 5.0896 -2.1514 -1.7812 C.ar 1 LGD -0.1872 22 C15 4.7393 0.0299 -0.7812 C.ar 1 LGD -0.1872 23 C16 -5.3110 2.5603 -1.5789 C.ar 1 LGD -0.1802 24 C17 0.6359 -0.1754 2.5905 C.ar 1 LGD 0.0431 25 C18 -3.9104 0.7036 -0.8553 C.ar 1 LGD -0.0846 26 C19 -2.5417 0.1533 -0.4844 C.3 1 LGD -0.0558 27 C20 1.5244 2.3812 3.4184 C.ar 1 LGD 0.1240 28 C21 -4.0440 2.0315 -1.2931 C.ar 1 LGD -0.1157 29 O3 -7.4818 -0.3373 -0.8484 O.3 1 LGD -0.3356 30 C22 1.9760 0.0294 2.9630 C.ar 1 LGD -0.1317 31 C23 -0.2521 0.9236 2.6077 C.ar 1 LGD -0.1317 32 O4 -7.7307 2.2539 -1.6866 O.3 1 LGD -0.3365 33 C24 2.4210 1.2932 3.3842 C.ar 1 LGD -0.1554 34 C25 0.1927 2.1888 3.0217 C.ar 1 LGD -0.1554 35 O5 1.9098 3.6450 3.8213 O.3 1 LGD -0.3510 36 C26 7.4376 0.7607 -1.8343 C.3 1 LGD 0.2266 37 C27 8.0136 -1.6503 -1.5713 C.3 1 LGD 0.2266 38 C28 -7.4652 -1.7050 -0.4033 C.3 1 LGD 0.1390 39 C29 -7.9742 3.6104 -2.0972 C.3 1 LGD 0.1384 40 C30 3.2391 3.9475 4.2778 C.3 1 LGD 0.1396 41 H1 -0.9571 -3.6115 -1.1133 H 1 LGD 0.0986 42 H2 -2.3536 -3.1504 0.8452 H 1 LGD 0.0917 43 H3 -0.9275 -4.0043 1.4321 H 1 LGD 0.0917 44 H4 -2.0205 -0.6622 -2.4294 H 1 LGD 0.0683 45 H5 -2.8161 -1.8243 -1.3499 H 1 LGD 0.0683 46 H6 1.0313 -2.0584 1.8661 H 1 LGD 0.3233 47 H7 -4.9372 -1.1174 -0.3533 H 1 LGD 0.1343 48 H8 2.7209 0.4669 -0.1516 H 1 LGD 0.1481 49 H9 3.3412 -3.4020 -1.9564 H 1 LGD 0.1481 50 H10 5.7321 -2.8946 -2.2433 H 1 LGD 0.1401 51 H11 5.1137 0.9903 -0.4399 H 1 LGD 0.1401 52 H12 -5.3795 3.5922 -1.9078 H 1 LGD 0.1413 53 H13 -1.7873 0.9496 -0.5059 H 1 LGD 0.0682 54 H14 -2.5838 -0.1976 0.5500 H 1 LGD 0.0682 55 H15 -3.1648 2.6609 -1.4016 H 1 LGD 0.1424 56 H16 2.6782 -0.7992 2.9328 H 1 LGD 0.1442 57 H17 -1.2806 0.8260 2.2795 H 1 LGD 0.1442 58 H18 3.4600 1.4104 3.6750 H 1 LGD 0.1432 59 H19 -0.4988 3.0267 3.0280 H 1 LGD 0.1432 60 H20 7.6584 1.2923 -0.9004 H 1 LGD 0.0355 61 H21 8.3444 0.7359 -2.4523 H 1 LGD 0.0355 62 H22 6.6694 1.3154 -2.3879 H 1 LGD 0.0355 63 H23 7.7636 -2.4569 -0.8707 H 1 LGD 0.0355 64 H24 8.1050 -2.0686 -2.5816 H 1 LGD 0.0355 65 H25 8.9832 -1.2324 -1.2719 H 1 LGD 0.0355 66 H26 -7.0290 -1.7739 0.6012 H 1 LGD 0.0380 67 H27 -8.4890 -2.0970 -0.3667 H 1 LGD 0.0380 68 H28 -6.8787 -2.3236 -1.0943 H 1 LGD 0.0380 69 H29 -7.4681 3.8168 -3.0486 H 1 LGD 0.0391 70 H30 -9.0508 3.7711 -2.2317 H 1 LGD 0.0391 71 H31 -7.6089 4.3104 -1.3352 H 1 LGD 0.0391 72 H32 3.3083 5.0092 4.5447 H 1 LGD 0.0390 73 H33 3.4822 3.3476 5.1639 H 1 LGD 0.0390 74 H34 3.9709 3.7373 3.4877 H 1 LGD 0.0390@<TRIPOS>BOND1 1 2 am 2 1 3 am 3 2 4 am 4 3 5 1 5 5 6 1 6 6 7 1 7 1 8 1 8 2 9 2 9 4 10 1 10 3 11 2 11 12 18 ar 12 7 13 am 13 14 21 ar 14 15 23 ar 15 14 16 1 16 7 17 2 17 18 25 ar 18 8 19 ar 19 8 20 ar 20 20 21 ar 21 19 22 ar 22 23 28 ar 23 13 24 1 24 25 26 1 25 10 26 1 26 27 34 ar 27 25 28 ar 28 12 29 1 29 24 30 ar 30 24 31 ar 31 15 32 1 32 30 33 ar 33 31 34 ar 34 27 35 1 35 16 36 1 36 16 37 1 37 29 38 1 38 32 39 1 39 35 40 1 40 4 5 1 41 14 22 ar 42 27 33 ar 43 12 15 ar 44 5 41 1 45 6 42 1 46 6 43 1 47 10 44 1 48 10 45 1 49 13 46 1 50 18 47 1 51 19 48 1 52 20 49 1 53 21 50 1 54 22 51 1 55 23 52 1 56 26 53 1 57 26 54 1 58 28 55 1 59 30 56 1 60 31 57 1 61 33 58 1 62 34 59 1 63 36 60 1 64 36 61 1 65 36 62 1 66 37 63 1 67 37 64 1 68 37 65 1 69 38 66 1 70 38 67 1 71 38 68 1 72 39 69 1 73 39 70 1 74 39 71 1 75 40 72 1 76 40 73 1 77 40 74 1