@<TRIPOS>COMMENTLIGANDBOX_ID = KSH2017-00745232-01 SOURCE = Kishida2017 SOURCE_ID = KL-001-0984-046 Molecular_Formula = C15H13N7O2 Num_H_Acceptors = 7 Num_H_Donors = 1 Molecular_Weight = 323.30942 MOLECULAR_FORMULA = C15H13N7O2 MOLECULAR_WEIGHT = 323.316 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 1 NUM_OF_ACCEPTOR = 7 NUM_OF_CHIRAL_ATOMS = 0 TPSA = 109.9300 HOMO = -9.2299 LUMO = -1.4124 LOGP = 0.731 LOGS = -2.451@<TRIPOS>MOLECULEKSH2017-00745232-01 37 40 0 0 0 SMALL USER_CHARGES@<TRIPOS>ATOM1 O1 -3.9506 0.1047 -2.3320 O.co2 1 LGD -0.1363 2 N1 -2.9136 1.0517 -2.6360 N.ar 1 LGD -0.2884 3 C1 -1.8686 0.5337 -2.0070 C.ar 1 LGD 0.4764 4 N2 -2.0716 -0.6263 -1.3260 N.ar 1 LGD -0.6828 5 C2 -3.3396 -0.8373 -1.5560 C.ar 1 LGD 0.5801 6 C3 -0.5476 1.2027 -2.0570 C.2 1 LGD 0.6100 7 C4 -4.1416 -1.9673 -1.0680 C.ar 1 LGD -0.2809 8 O2 -0.3676 2.2467 -2.6660 O.2 1 LGD -0.5615 9 C5 -5.5086 -2.0923 -1.3920 C.ar 1 LGD -0.0442 10 C6 -6.2256 -3.1933 -0.9000 C.ar 1 LGD -0.2537 11 C7 -5.5576 -4.1343 -0.1000 C.ar 1 LGD 0.4268 12 N3 -4.2516 -4.0273 0.2170 N.ar 1 LGD -0.6658 13 C8 -3.5636 -2.9683 -0.2570 C.ar 1 LGD 0.4513 14 N4 3.2214 1.4827 0.3810 N.pl3 1 LGD -0.6983 15 C9 3.8994 1.5607 1.5920 C.ar 1 LGD 0.8375 16 C10 2.0954 2.2187 -0.2230 C.3 1 LGD 0.1584 17 C11 2.8934 0.3897 -0.5520 C.3 1 LGD 0.1584 18 N5 4.6634 0.4977 1.9330 N.ar 1 LGD -0.7323 19 N6 3.7404 2.6957 2.3100 N.ar 1 LGD -0.7323 20 C12 1.8634 1.2097 -1.3990 C.3 1 LGD 0.0565 21 N7 0.5204 0.6187 -1.3880 N.am 1 LGD -0.5459 22 C13 5.2274 1.7177 3.9270 C.ar 1 LGD -0.4100 23 C14 4.4084 2.7677 3.4790 C.ar 1 LGD 0.4563 24 C15 5.3254 0.5817 3.1050 C.ar 1 LGD 0.4563 25 H1 -6.0116 -1.3553 -2.0120 H 1 LGD 0.1621 26 H2 -7.2786 -3.3163 -1.1330 H 1 LGD 0.1558 27 H3 -6.0826 -5.0013 0.2990 H 1 LGD 0.0324 28 H4 -2.5126 -2.9243 0.0250 H 1 LGD 0.0460 29 H5 1.2274 2.2927 0.4420 H 1 LGD 0.0783 30 H6 2.3574 3.2267 -0.5610 H 1 LGD 0.0783 31 H7 3.7514 0.0367 -1.1350 H 1 LGD 0.0783 32 H8 2.4364 -0.4733 -0.0550 H 1 LGD 0.0783 33 H9 2.2084 1.5317 -2.3880 H 1 LGD 0.1133 34 H10 0.3674 -0.2403 -0.8810 H 1 LGD 0.3332 35 H11 5.7634 1.7807 4.8690 H 1 LGD 0.1550 36 H12 4.2844 3.6797 4.0610 H 1 LGD 0.0267 37 H13 5.9404 -0.2723 3.3850 H 1 LGD 0.0267@<TRIPOS>BOND1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 1 5 1 6 3 6 1 7 5 7 1 8 6 8 2 9 7 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 7 13 ar 15 14 15 1 16 14 16 1 17 14 17 1 18 15 18 ar 19 15 19 ar 20 16 20 1 21 20 21 1 22 22 23 ar 23 19 23 ar 24 18 24 ar 25 17 20 1 26 22 24 ar 27 6 21 am 28 9 25 1 29 10 26 1 30 11 27 1 31 13 28 1 32 16 29 1 33 16 30 1 34 17 31 1 35 17 32 1 36 20 33 1 37 21 34 1 38 22 35 1 39 23 36 1 40 24 37 1