@MOLECULE 1-(7-amino-5,8-dioxo-5,8-dihydro-2-quinolinyl)-4-methyl-9h-beta-carboline-3-carboxylic acid 44 48 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.7303 3.8359 0.6687 O.3 1 UNL1111111111 -0.5403 2 OXT -3.5945 3.7824 -1.5557 O.2 1 UNL1111111111 -0.4776 3 O 3.0211 -2.1804 -1.0268 O.2 1 UNL1111111111 -0.3565 4 O 5.5923 2.1102 0.9120 O.2 1 UNL1111111111 -0.4395 5 N -0.7863 -1.6195 0.3264 N.ar 1 UNL1111111111 -0.3753 6 N -1.3724 2.0240 -0.0828 N.ar 1 UNL1111111111 -0.2782 7 N 1.5136 -0.0349 -0.1858 N.ar 1 UNL1111111111 -0.3776 8 N 5.7185 -2.2521 -0.9558 N.pl3 1 UNL1111111111 -0.5676 9 C -2.7416 -0.4144 0.0395 C.ar 1 UNL1111111111 -0.1029 10 C -1.3076 -0.3477 0.1459 C.ar 1 UNL1111111111 0.1390 11 C -3.0836 -1.8127 0.1579 C.ar 1 UNL1111111111 -0.0847 12 C -1.8527 -2.5289 0.3252 C.ar 1 UNL1111111111 0.1575 13 C -3.4611 0.7588 -0.1623 C.ar 1 UNL1111111111 0.0974 14 C -0.6557 0.9057 0.0947 C.ar 1 UNL1111111111 0.0418 15 CA -2.7071 1.9467 -0.2306 C.ar 1 UNL1111111111 -0.0223 16 C 0.8028 1.0454 0.2104 C.ar 1 UNL1111111111 0.2140 17 C -4.2816 -2.5188 0.1343 C.ar 1 UNL1111111111 -0.0927 18 C -1.8153 -3.9120 0.5033 C.ar 1 UNL1111111111 -0.2149 19 C -4.9332 0.7621 -0.3230 C.3 1 UNL1111111111 -0.4541 20 C -4.2457 -3.8978 0.2928 C.ar 1 UNL1111111111 -0.1970 21 C -3.0315 -4.5779 0.4859 C.ar 1 UNL1111111111 -0.0940 22 C 1.4145 2.2109 0.7054 C.ar 1 UNL1111111111 -0.1769 23 C 2.8511 0.0155 -0.1199 C.ar 1 UNL1111111111 0.0728 24 C 3.5379 1.1308 0.3756 C.ar 1 UNL1111111111 -0.1849 25 C 2.8015 2.2399 0.7990 C.ar 1 UNL1111111111 -0.0409 26 C -3.3595 3.2576 -0.5022 C.2 1 UNL1111111111 0.6601 27 C 3.5693 -1.1973 -0.6021 C.2 1 UNL1111111111 0.4168 28 C 5.0244 1.1399 0.4632 C.2 1 UNL1111111111 0.4947 29 C 5.0820 -1.1318 -0.5084 C.2 1 UNL1111111111 0.1991 30 C 5.7224 -0.0445 -0.0051 C.2 1 UNL1111111111 -0.4764 31 H 0.1909 -1.8351 0.2100 H 1 UNL1111111111 0.3552 32 H -5.2251 -1.9971 -0.0086 H 1 UNL1111111111 0.1553 33 H -0.8757 -4.4355 0.6525 H 1 UNL1111111111 0.1676 34 H -5.3560 1.7615 -0.5080 H 1 UNL1111111111 0.1691 35 H -5.2431 0.1299 -1.1714 H 1 UNL1111111111 0.1751 36 H -5.4322 0.3692 0.5793 H 1 UNL1111111111 0.1740 37 H -5.1701 -4.4716 0.2648 H 1 UNL1111111111 0.1536 38 H 0.7962 3.0627 1.0023 H 1 UNL1111111111 0.1984 39 H -3.0509 -5.6590 0.6235 H 1 UNL1111111111 0.1499 40 H 3.3268 3.1126 1.2026 H 1 UNL1111111111 0.1879 41 H 6.8077 0.0004 0.0689 H 1 UNL1111111111 0.1952 42 H -4.1446 4.7270 0.5551 H 1 UNL1111111111 0.3477 43 H 5.1948 -3.0224 -1.3240 H 1 UNL1111111111 0.3212 44 H 6.7117 -2.3306 -0.9295 H 1 UNL1111111111 0.3109 @BOND 1 1 26 1 2 1 42 1 3 2 26 2 4 3 27 2 5 4 28 2 6 5 10 ar 7 5 12 ar 8 5 31 1 9 6 14 ar 10 6 15 ar 11 7 16 ar 12 7 23 ar 13 8 29 1 14 8 43 1 15 8 44 1 16 9 10 ar 17 9 11 ar 18 9 13 ar 19 10 14 ar 20 11 12 ar 21 11 17 ar 22 12 18 ar 23 13 15 ar 24 13 19 1 25 14 16 1 26 15 26 1 27 16 22 ar 28 17 20 ar 29 17 32 1 30 18 21 ar 31 18 33 1 32 19 34 1 33 19 35 1 34 19 36 1 35 20 21 ar 36 20 37 1 37 21 39 1 38 22 25 ar 39 22 38 1 40 23 24 ar 41 23 27 1 42 24 25 ar 43 24 28 1 44 25 40 1 45 27 29 1 46 28 30 1 47 29 30 2 48 30 41 1