69684385 -OEChem-03282411382D 33 32 0 1 0 0 0 0 0999 V2000 7.4040 3.7150 0.0000 Ca 0 0 0 0 0 15 0 0 0 0 0 0 1.4030 4.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.3100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1350 4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 4.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 4.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 5.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1771 6.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 2 30 1 0 0 0 0 3 14 1 0 0 0 0 3 32 1 0 0 0 0 4 16 1 0 0 0 0 4 33 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 M END > 69684385 > 1 > 187 > 4 > 4 > 4 > AAADceByMAAAAAgAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADDzhmAYyBoLAAgCAAiBCAAACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BGZmAfQ8LYOIAABAAAAQABAAAIAAACAAAAAAAAAAA== > InChI=1S/C11H17NO3.Ca/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,11-15H,6H2,1-2H3; > SVTDRSLBTVWZSR-UHFFFAOYSA-N > 251.0834343 > C11H17CaNO3 > 251.34 > CC(C)NCC(C1=CC(=C(C=C1)O)O)O.[Ca] > CC(C)NCC(C1=CC(=C(C=C1)O)O)O.[Ca] > 72.7 > 251.0834343 > 0 > 16 > 0 > 1 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 12 14 8 13 15 8 14 16 8 15 16 8 6 2 3 9 12 8 9 13 8 $$$$