70617176 -OEChem-03192407512D 57 59 0 1 0 0 0 0 0999 V2000 4.7492 0.0000 0.0000 Ca 0 0 0 0 0 15 0 0 0 0 0 0 4.0678 7.1380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1837 3.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 7.6380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8427 7.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6822 7.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 4.6138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5194 7.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 7.6621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 3.6034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 6.1655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 5.1380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7998 5.1380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9338 4.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 6.1380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1738 4.6033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6938 4.6033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7998 6.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 6.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 6.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5998 5.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2678 5.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6938 6.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2678 6.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5998 6.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1838 3.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5310 4.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 3.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0572 3.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5310 6.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 6.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4748 5.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4748 6.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0743 4.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7933 4.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 4.1630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 4.1630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7149 4.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6505 4.0593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8676 3.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7171 3.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6693 7.6129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8675 3.1983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5238 3.9403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 3.6267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7919 2.7772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6414 2.5601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7534 2.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5976 2.8097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3609 3.6539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 7.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2155 7.9888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0105 4.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0105 6.4925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5333 5.5455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0528 8.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15 2 1 6 0 0 0 2 42 1 0 0 0 0 17 3 1 1 0 0 0 3 43 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 23 1 0 0 0 0 6 52 1 0 0 0 0 7 22 2 0 0 0 0 8 30 1 0 0 0 0 8 57 1 0 0 0 0 9 31 2 0 0 0 0 16 10 1 6 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 6 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 6 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 31 1 0 0 0 0 25 30 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 32 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 33 2 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 70617176 > 1 > 971 > 9 > 6 > 2 > AAADceB7PAAAAAgAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADWzBmAQyBoNAAgCIAqFSEAKCAAAgIAAIiAHOCMgJJz6KkTKEcAAn4BEJmQf+/veugAABAAAYAADAAAYAADAAAAAAAAAAAA== > InChI=1S/C22H24N2O8.Ca/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);/t9-,10-,15-,21+,22-;/m0./s1 > SELVTBYZFIJYBV-FMZCEJRJSA-N > 484.1158566 > C22H24CaN2O8 > 484.5 > CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.[Ca] > C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.[Ca] > 182 > 484.1158566 > 0 > 33 > 5 > 0 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 16 10 6 12 34 6 13 35 6 15 2 6 21 25 8 21 27 8 25 30 8 27 32 8 17 3 5 30 33 8 32 33 8 $$$$