RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 5.2792 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -5.9417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 6 1 0 6 13 1 0 7 9 1 0 8 5 1 0 9 3 1 0 10 2 1 0 11 12 1 0 12 10 2 0 13 17 2 0 14 1 2 0 15 8 2 0 16 5 2 0 17 10 1 0 18 9 2 0 19 15 1 0 20 8 1 0 21 11 1 0 22 15 1 0 23 20 2 0 24 23 1 0 4 7 2 0 11 6 2 0 22 24 2 0 M END > CHEMBL6329 > None $$$$ RDKit 2D 25 27 0 0 0 0 0 0 0 0999 V2000 5.2792 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -6.2417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 7 1 0 6 13 1 0 7 3 1 0 8 2 1 0 9 6 1 0 10 12 1 0 11 14 3 0 12 8 2 0 13 17 2 0 14 22 1 0 15 1 2 0 16 9 1 0 17 8 1 0 18 9 2 0 19 7 2 0 20 16 2 0 21 16 1 0 22 23 1 0 23 21 2 0 24 20 1 0 25 10 1 0 4 5 2 0 10 6 2 0 24 22 2 0 M END > CHEMBL6328 > None $$$$ RDKit 2D 25 27 0 0 0 0 0 0 0 0999 V2000 3.8042 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -1.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -1.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 -1.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -4.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -5.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -5.4917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 2 1 0 6 10 1 0 7 8 1 0 8 3 1 0 9 11 1 0 10 12 2 0 11 5 2 0 12 5 1 0 13 6 1 0 14 1 2 0 15 13 1 0 16 8 2 0 17 15 2 0 18 15 1 0 19 21 1 0 20 13 1 0 21 18 2 0 22 17 1 0 23 19 1 0 24 9 1 0 25 10 1 0 4 7 2 0 9 6 2 0 22 19 2 0 M END > CHEMBL265667 > None $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 6.3417 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -2.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -1.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -2.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -2.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -5.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8875 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9250 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 6 1 0 6 3 1 0 7 10 1 0 8 2 1 0 9 1 2 0 10 16 2 0 11 7 1 0 12 6 2 0 13 7 2 0 14 8 1 0 15 8 2 0 16 15 1 0 17 14 2 0 18 11 2 0 19 11 1 0 20 19 2 0 21 18 1 0 22 20 1 0 23 22 1 0 4 5 2 0 10 17 1 0 21 22 2 0 M END > CHEMBL6362 > None $$$$ RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 5.2792 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -5.9417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 7 1 0 6 12 1 0 7 3 1 0 8 2 1 0 9 6 1 0 10 11 1 0 11 8 2 0 12 15 2 0 13 1 2 0 14 9 1 0 15 8 1 0 16 9 2 0 17 7 2 0 18 14 2 0 19 14 1 0 20 21 1 0 21 19 2 0 22 18 1 0 23 20 1 0 24 10 1 0 4 5 2 0 10 6 2 0 22 20 2 0 M END > CHEMBL267864 > None $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 5.2792 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 7 1 0 6 12 1 0 7 3 1 0 8 2 1 0 9 6 1 0 10 11 1 0 11 8 2 0 12 14 2 0 13 1 2 0 14 8 1 0 15 9 2 0 16 9 1 0 17 7 2 0 18 10 1 0 19 16 1 0 20 16 2 0 21 20 1 0 22 19 2 0 23 21 2 0 4 5 2 0 10 6 2 0 22 23 1 0 M END > CHEMBL6363 > None $$$$ RDKit 2D 25 27 0 0 0 0 0 0 0 0999 V2000 2.3667 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -3.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -2.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -2.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -5.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -6.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -3.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -5.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -4.8625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -6.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -5.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -6.6667 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -6.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 6 1 0 6 14 1 0 7 5 1 0 8 10 1 0 9 2 1 0 10 3 1 0 11 12 1 0 12 9 2 0 13 7 2 0 14 18 2 0 15 7 1 0 16 1 2 0 17 5 2 0 18 9 1 0 19 13 1 0 20 10 2 0 21 11 1 0 22 23 1 0 23 15 2 0 24 22 1 0 25 13 1 0 4 8 2 0 11 6 2 0 19 22 2 0 M END > CHEMBL6352 > None $$$$ RDKit 2D 25 27 0 0 0 0 0 0 0 0999 V2000 5.2792 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -4.1417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -5.9417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -5.9417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 6 1 0 6 14 1 0 7 5 1 0 8 10 1 0 9 2 1 0 10 3 1 0 11 13 1 0 12 7 2 0 13 9 2 0 14 19 2 0 15 7 1 0 16 12 1 0 17 1 2 0 18 5 2 0 19 9 1 0 20 10 2 0 21 24 1 0 22 11 1 0 23 12 1 0 24 15 2 0 25 21 1 0 4 8 2 0 11 6 2 0 16 21 2 0 M END > CHEMBL268097 > None $$$$ RDKit 2D 27 29 0 0 0 0 0 0 0 0999 V2000 5.2792 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -5.9417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 -5.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -6.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -4.1417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 14 1 0 6 13 1 0 7 9 1 0 8 2 1 0 9 3 1 0 10 6 1 0 11 12 1 0 12 8 2 0 13 19 2 0 14 23 2 0 15 1 2 0 16 10 1 0 17 5 2 0 18 5 2 0 19 8 1 0 20 10 2 0 21 9 2 0 22 24 2 0 23 25 1 0 24 16 1 0 25 16 2 0 26 11 1 0 27 5 1 0 4 7 2 0 11 6 2 0 22 14 1 0 M END > CHEMBL266457 > None $$$$ RDKit 2D 46 52 0 0 0 0 0 0 0 0999 V2000 -4.2208 -2.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -2.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9333 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9375 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2250 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 0.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6583 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6458 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3542 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3542 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 3 1 1 0 4 2 2 0 5 4 1 0 6 3 1 0 7 1 1 0 8 22 1 0 9 16 1 0 10 15 2 0 11 2 1 0 12 1 2 0 13 20 2 0 14 13 1 0 15 12 1 0 16 11 2 0 17 10 1 0 18 9 1 0 19 14 2 0 20 21 1 0 21 7 1 0 22 19 1 0 23 6 2 0 24 5 1 0 25 4 1 0 26 3 2 0 27 14 1 0 28 30 2 0 29 27 2 0 30 34 1 0 31 39 1 0 32 17 1 0 33 29 1 0 34 21 2 0 35 38 1 0 36 37 2 0 37 26 1 0 38 25 2 0 39 44 1 0 40 32 1 0 41 46 1 0 42 41 1 0 43 42 1 0 44 43 1 0 45 40 1 0 46 45 1 0 6 10 1 0 36 23 1 0 13 28 1 0 22 33 2 0 9 5 2 0 24 35 2 0 31 18 1 0 M CHG 2 1 1 2 1 M END > CHEMBL268556 > None $$$$ RDKit 2D 25 27 0 0 0 0 0 0 0 0999 V2000 6.3417 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -2.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -1.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -2.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -2.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -5.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -4.5167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9250 -6.3167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8875 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9250 -6.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 12 1 0 6 8 1 0 7 2 1 0 8 3 1 0 9 5 1 0 10 11 1 0 11 7 2 0 12 15 2 0 13 1 2 0 14 9 1 0 15 7 1 0 16 9 2 0 17 8 2 0 18 14 2 0 19 14 1 0 20 10 1 0 21 23 1 0 22 21 1 0 23 19 2 0 24 18 1 0 25 22 1 0 4 6 2 0 10 5 2 0 24 21 2 0 M END > CHEMBL6214 > None $$$$ RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 6.3417 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -2.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -1.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -2.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -2.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -5.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -4.5167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8875 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9250 -6.3167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 12 1 0 6 8 1 0 7 2 1 0 8 3 1 0 9 5 1 0 10 11 1 0 11 7 2 0 12 15 2 0 13 1 2 0 14 9 1 0 15 7 1 0 16 9 2 0 17 8 2 0 18 14 2 0 19 14 1 0 20 10 1 0 21 23 1 0 22 18 1 0 23 19 2 0 24 21 1 0 4 6 2 0 10 5 2 0 22 21 2 0 M END > CHEMBL6222 > None $$$$ RDKit 2D 19 21 0 0 0 0 0 0 0 0999 V2000 -3.6295 -7.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 -8.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 -8.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 -8.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 -7.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 -7.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4896 -7.1777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3452 -7.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 -8.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0631 -9.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0599 -8.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 -8.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7807 -10.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4911 -9.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -10.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 -10.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 -11.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 -10.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0585 -7.5923 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9 14 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 9 12 2 0 13 10 1 0 10 11 2 0 11 12 1 0 4 9 1 0 13 14 2 0 5 7 2 0 1 2 1 0 1 8 2 0 1 6 1 0 8 19 1 0 13 18 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END > CHEMBL6206 > BROMOENOL LACTONE $$$$ RDKit 2D 19 21 0 0 0 0 0 0 0 0999 V2000 3.4042 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -4.0625 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 4 1 0 6 3 1 0 7 2 1 0 8 1 2 0 9 6 2 0 10 5 2 0 11 6 1 0 12 9 1 0 13 4 2 0 14 5 1 0 15 13 1 0 16 15 2 0 17 10 1 0 18 14 2 0 19 18 1 0 7 11 1 0 10 16 1 0 19 17 2 0 M END > CHEMBL6223 > None $$$$ RDKit 2D 20 22 0 0 0 0 0 0 0 0999 V2000 3.4042 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 4 1 0 6 11 1 0 7 3 1 0 8 6 3 0 9 2 1 0 10 1 2 0 11 7 2 0 12 5 2 0 13 7 1 0 14 4 2 0 15 5 1 0 16 14 1 0 17 16 2 0 18 12 1 0 19 15 2 0 20 19 1 0 13 9 1 0 17 12 1 0 18 20 2 0 M END > CHEMBL269758 > None $$$$ RDKit 2D 19 21 0 0 0 0 0 0 0 0999 V2000 3.4042 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -4.9625 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 4 1 0 6 3 1 0 7 2 1 0 8 1 2 0 9 6 2 0 10 5 2 0 11 6 1 0 12 9 1 0 13 4 2 0 14 5 1 0 15 13 1 0 16 15 2 0 17 10 1 0 18 14 2 0 19 18 1 0 7 11 1 0 10 16 1 0 19 17 2 0 M END > CHEMBL6228 > None $$$$ RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 6.3417 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -2.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -1.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -2.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -2.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -5.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8875 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 6 1 0 6 3 1 0 7 10 1 0 8 2 1 0 9 1 2 0 10 16 2 0 11 6 2 0 12 7 2 0 13 7 1 0 14 8 1 0 15 8 2 0 16 15 1 0 17 14 2 0 18 13 2 0 19 13 1 0 20 19 2 0 21 18 1 0 22 20 1 0 4 5 2 0 10 17 1 0 21 22 2 0 M END > CHEMBL268365 > None $$$$ RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 3.5250 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -0.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -1.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -1.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 0.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -3.3042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -4.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -5.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -5.1042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 12 1 0 6 8 1 0 7 2 1 0 8 3 1 0 9 10 1 0 10 7 2 0 11 5 1 0 12 15 2 0 13 1 2 0 14 11 1 0 15 7 1 0 16 8 2 0 17 14 2 0 18 14 1 0 19 9 1 0 20 11 1 0 21 23 1 0 22 17 1 0 23 18 2 0 24 21 1 0 4 6 2 0 9 5 2 0 22 21 2 0 M END > CHEMBL6230 > None $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 4.1292 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -3.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -2.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -2.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -3.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -4.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -5.4542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -6.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 10 1 0 6 9 1 0 7 5 1 0 8 2 1 0 9 3 1 0 10 8 2 0 11 17 1 0 12 1 2 0 13 7 2 0 14 8 1 0 15 7 1 0 16 9 2 0 17 14 2 0 18 11 1 0 19 15 2 0 20 15 1 0 21 20 2 0 22 19 1 0 23 21 1 0 4 6 2 0 5 11 2 0 23 22 2 0 M END > CHEMBL6254 > None $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 3.5250 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -0.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -1.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -1.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 0.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -4.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -5.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 6 1 0 6 3 1 0 7 2 1 0 8 12 1 0 9 11 1 0 10 8 1 0 11 7 2 0 12 14 2 0 13 1 2 0 14 7 1 0 15 6 2 0 16 10 1 0 17 10 1 0 18 9 1 0 19 16 1 0 20 16 2 0 21 20 1 0 22 19 2 0 23 21 2 0 4 5 2 0 9 8 2 0 22 23 1 0 M END > CHEMBL6268 > None $$$$