70583813 -OEChem-03292411192D 27 27 0 0 0 0 0 0 0999 V2000 1.4030 3.6200 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4030 9.2400 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4030 8.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 7.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 8.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 9.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 9.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 9.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 5 16 1 0 0 0 0 6 8 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 70583813 > 1 > 92.3 > 1 > 1 > 0 > AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAACAyBkAAwxoBAAACAACRCQACCAAAgIgAIiAAGbIgIJiKAkZOAMABk0BEIyAeQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > phenylammonium;phenoxide > phenylammonium;phenoxide > phenylazanium;phenoxide > phenylazanium;phenoxide > phenylazanium;phenoxide > phenylammonium;phenoxide > InChI=1S/C6H7N.C6H6O/c2*7-6-4-2-1-3-5-6/h1-5H,7H2;1-5,7H > DQLGIONSPPKALA-UHFFFAOYSA-N > 187.099714038 > C12H13NO > 187.24 > C1=CC=C(C=C1)[NH3+].C1=CC=C(C=C1)[O-] > C1=CC=C(C=C1)[NH3+].C1=CC=C(C=C1)[O-] > 50.7 > 187.099714038 > 0 > 14 > 0 > 0 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 10 12 8 11 13 8 12 14 8 13 14 8 3 4 8 3 5 8 4 6 8 5 7 8 6 8 8 7 8 8 9 10 8 9 11 8 $$$$