70634796 -OEChem-03192405102D 38 39 0 1 0 0 0 0 0999 V2000 3.2050 0.0000 0.0000 Ca 0 0 0 0 0 15 0 0 0 0 0 0 4.5700 6.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3796 4.1411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6817 5.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 5.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 7.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5835 7.2558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6016 5.8546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 5.0857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2610 5.6735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8790 5.6735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5700 6.6246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3737 4.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 7.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 6.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6880 6.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3737 3.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3248 3.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 6.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 5.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 4.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0907 4.8408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9217 7.3984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4150 7.7311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6587 7.9865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7537 3.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3737 2.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9937 3.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 3.2433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9144 3.6414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5164 4.4226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 7.1057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 5.9249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 5.9971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 5.1213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 5.0788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0851 7.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 38 1 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 6 0 0 0 10 12 1 0 0 0 0 10 22 1 1 0 0 0 11 16 1 6 0 0 0 12 14 1 0 0 0 0 12 23 1 1 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 70634796 > 1 > 418 > 7 > 1 > 1 > AAADceBwOAAAAAgAAAAAAAAAAAAAASJAAAAkAAAAAAASAEgAAAAAGgAACAAACBSggAICCAAABgAIAACQCAIAAAAAAAAAAAFAAAARABYAAAQiQAAFIAAHAAHKbAxAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > InChI=1S/C12H18O7.Ca/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8;/h6-8H,5H2,1-4H3,(H,13,14);/t6-,7+,8-,12+;/m0./s1 > DRHVSYAAWUUVSN-QCILGFJPSA-N > 314.0678438 > C12H18CaO7 > 314.34 > CC1(OCC2C(O1)C3C(O2)(OC(O3)(C)C)C(=O)O)C.[Ca] > CC1(OC[C@H]2[C@@H](O1)[C@H]3[C@@](O2)(OC(O3)(C)C)C(=O)O)C.[Ca] > 83.4 > 314.0678438 > 0 > 20 > 4 > 0 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 10 22 5 11 16 6 12 23 5 9 21 6 $$$$