1019 3D 59 61 0 0 1 0 0 0 0 0999 V2000 7.6692 -5.6034 -0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 -5.6302 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7385 -4.0741 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1757 -5.5046 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4818 -6.2387 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0191 -6.3091 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9527 -4.3050 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0645 -6.3968 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0598 -4.2363 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5572 -3.7151 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 -5.7314 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3517 -3.3818 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6640 -4.3287 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 -3.4932 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5754 -5.9625 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6252 -2.2920 1.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2040 -7.4993 -0.8128 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1278 -7.5396 0.7807 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 -6.4938 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4922 -5.8255 -2.2428 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0462 -6.0516 -1.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6678 -7.5376 0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9994 -3.5064 0.9188 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2985 -2.6864 -1.9653 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2398 -6.2800 0.8916 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 -3.7377 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6999 -2.0644 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5899 -7.8603 0.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2172 -4.5072 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 0.1120 0.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -5.8904 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8296 -1.2884 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8646 -1.8838 2.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6831 -4.3653 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3207 -3.6916 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6899 -6.7594 -2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0985 -4.2591 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3030 -2.6145 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4626 -8.0968 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4556 -4.0037 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2642 -3.4086 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3401 -1.7343 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2593 -2.6611 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 -1.5083 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3022 -2.0715 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 -1.4599 -0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9646 -5.6328 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5555 -7.2423 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8848 -0.9980 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2468 -0.3783 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5734 -1.6185 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5425 -1.7470 3.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1169 -2.6267 2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3222 -0.9457 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -8.1573 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6006 -6.4882 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 -4.0206 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0319 -0.0529 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0319 -0.0529 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 20 1 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 35 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 4 15 1 0 0 0 0 5 22 1 0 0 0 0 6 17 2 0 0 0 0 7 23 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 18 2 0 0 0 0 9 14 1 0 0 0 0 9 34 1 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 11 13 2 0 0 0 0 12 24 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 15 21 2 0 0 0 0 15 25 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 19 28 1 0 0 0 0 19 31 2 0 0 0 0 26 29 2 0 0 0 0 29 31 1 0 0 0 0 20 36 1 0 0 0 0 10 37 1 0 0 0 0 12 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 14 41 1 0 0 0 0 24 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 28 55 1 0 0 0 0 31 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 427.31784769203642 > InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1 > XQTWDDCIUJNLTR-CVHRZJFOSA-N > 1/1/N:27,32,33,29,26,31,14,13,19,9,11,2,4,3,10,8,12,7,5,6,15,1,25,16,28,18,24,23,22,17,21,20;30/E:(2,3);/it:im;/rA:59cCCCCCCCCCCCCCCCNOOCOOOOONCCOCOCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s1d2;s1s4;d4;s2;s2;s3s7;s8;s3s9;d11;s9s13;s4;s10;d6;d8;s11;s1;d15;s5;s7;s12;s15;s13;s14;s19;d26;;d19s29;s16;s16;s9;s3;s20;s10;s12;s22;s23;s14;s24;s26;s27;s27;s27;s25;s25;s32;s32;s32;s33;s33;s33;s28;s31;s29;s30;s30;/rC:7.6692,-5.6034,-.8305;5.2783,-5.6302,-.1023;7.7385,-4.0741,-.6415;10.1757,-5.5046,-.0633;6.4818,-6.2387,-.147;9.0191,-6.3091,-.5472;9.9527,-4.305,.4937;4.0645,-6.3968,.3419;5.0598,-4.2363,-.6388;8.5572,-3.7151,.6422;2.7424,-5.7314,.2079;6.3517,-3.3818,-.706;2.664,-4.3287,.1784;3.9389,-3.4932,.1697;11.5754,-5.9625,-.2729;8.6252,-2.292,1.0014;9.204,-7.4993,-.8128;4.1278,-7.5396,.7807;1.5616,-6.4938,.1682;7.4922,-5.8255,-2.2428;12.0462,-6.0516,-1.4022;6.6678,-7.5376,.2823;10.9994,-3.5064,.9188;6.2985,-2.6864,-1.9653;12.2398,-6.28,.8916;1.3831,-3.7377,.2025;3.6999,-2.0644,-.3618;1.5899,-7.8603,.1295;.2172,-4.5072,.1701;-.0464,.112,.0768;.3065,-5.8904,.1292;8.8296,-1.2884,-.0248;7.8646,-1.8838,2.1696;4.6831,-4.3653,-1.6677;8.3207,-3.6916,-1.4941;7.6899,-6.7594,-2.4307;8.0985,-4.2591,1.4806;6.303,-2.6145,.0671;6.4626,-8.0968,-.4881;11.4556,-4.0037,1.62;4.2642,-3.4086,1.2167;6.3401,-1.7343,-1.772;1.2593,-2.6611,.248;3.0171,-1.5083,.2861;3.3022,-2.0715,-1.3817;4.6093,-1.4599,-.3654;12.9646,-5.6328,1.2017;12.5555,-7.2423,.9902;9.8848,-.998,-.0478;8.2468,-.3783,.1562;8.5734,-1.6185,-1.0343;8.5425,-1.747,3.0196;7.1169,-2.6267,2.4664;7.3222,-.9457,2.0164;1.4457,-8.1573,1.0456;-.6006,-6.4882,.0828;-.7558,-4.0206,.1681;.0319,-.0529,-.9333;.0319,-.0529,-.9333; > C22 H26 N2 O9 > 462.4499 > [C@@]12(O[H])C(=O)C(C(N([H])[H])=O)=C([C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]1([H])[C@@]([H])(O[H])[C@]1([H])[C@@]([H])(C([H])([H])[H])C3C([H])=C([H])C([H])=C(O[H])C=3C(=O)C1=C2O[H])O[H].O([H])[H] > 10482106 $$$$