51 53 0 0001 0 0 0 0 0999 V2000 3.8542 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 6.0375 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 7.5042 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 8.1917 -5.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 6.7875 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 3.8500 -5.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 5.2917 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 6.0500 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 7.4625 -6.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 7.4917 -4.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 7.4667 -5.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 6.7375 -7.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 4.5792 -4.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 6.0750 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 3.1250 -5.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 5.3125 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 5.3375 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 6.0625 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 3.1417 -4.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 4.6250 -1.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 8.2042 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 5.3250 -2.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 4.6292 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 6.0250 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 6.0292 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 2.4125 -5.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 3.1000 -6.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 8.2375 -3.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 2.4250 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 6.7125 -8.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 7.4750 -5.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 4.2292 -5.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 5.9917 -5.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 6.7250 -5.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 6.7000 -1.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 5.3875 0.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 8.8917 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 6.7792 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 5.3750 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 8.1750 -7.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 6.8292 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 4.8917 -6.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 8.9417 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 3.9167 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 5.2500 -7.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 3.8500 -7.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 2.3750 -7.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 1.6875 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 7.3500 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 9.6625 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 13 1 1 0 19 1 1 0 2 8 1 0 5 2 1 0 2 23 1 6 3 5 1 0 10 3 1 0 29 3 2 0 4 11 1 0 4 32 1 1 4 38 1 6 4 21 1 0 5 39 1 1 15 6 1 0 6 33 1 6 7 13 1 6 8 7 1 0 16 7 1 0 8 40 1 6 9 12 1 0 11 9 1 0 9 41 1 1 21 10 1 0 11 35 1 1 12 25 1 0 31 12 2 0 14 18 1 0 14 36 1 1 14 42 1 6 22 14 1 0 15 28 1 1 27 15 1 0 26 16 1 0 16 34 1 1 16 43 1 6 17 23 1 0 18 17 1 0 20 17 1 0 30 19 1 0 24 20 1 0 21 44 1 6 22 24 1 0 22 37 1 1 24 45 1 6 25 26 1 0 25 46 1 6 27 30 1 0 47 28 1 0 48 28 1 0 30 49 1 1 50 36 1 0 51 44 1 0 M END > InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23-,24+,25-,26?,28-,29+,30-,31-,32-,34?,35-,36+,37-/m1/s1 > ULGZDMOVFRHVEP-ULPGKPFLSA-N > 1/0/N:51,46,49,41,40,39,45,43,42,38,47,48,50,44,27,26,18,25,30,9,8,5,24,15,21,17,12,6,2,11,22,7,3,1,16,14,4,28,31,33,35,37,29,34,32,36,19,20,10,23,13/E:(11,12)/it:im/rA:51nCCCCCCCCCOCCOCCCCCOOCCOCCCCNOCOOOOOOOCCCCCCCCCCCCCC/rB:;;;s2s3;s1;;s2s7;;s3;s4s9;s9;s1N7;;s6;s7;;s14s17;s1;s17;s4s10;s14;N2s17;s20s22;s12;s16s25;s15;P15;d3;s19s27;d12;P4;N6;P16;P11;P14;P22;N4;P5;N8;P9;N14;N16;N21;N24;N25;s28;s28;P30;s36;s44;/rC:3.8542,-4.6167,0;6.0375,-3.3917,0;7.5042,-3.4292,0;8.1917,-5.5167,0;6.7875,-3.0042,0;3.85,-5.4417,0;5.2917,-4.6292,0;6.05,-4.2417,0;7.4625,-6.7542,0;7.4917,-4.2542,0;7.4667,-5.9292,0;6.7375,-7.1542,0;4.5792,-4.2042,0;6.075,-.8417,0;3.125,-5.8542,0;5.3125,-5.4792,0;5.3375,-2.0792,0;6.0625,-1.6792,0;3.1417,-4.1917,0;4.625,-1.6542,0;8.2042,-4.6792,0;5.3542,-.4167,0;5.325,-2.9667,0;4.6292,-.8292,0;6.025,-6.7292,0;6.0292,-5.9042,0;2.4125,-5.4292,0;3.1,-6.7042,0;8.2375,-3.0042,0;2.425,-4.5917,0;6.7125,-8.0167,0;7.475,-5.0917,0;4.2292,-5.7792,0;5.9917,-5.1792,0;6.725,-5.4792,0;6.7,-1.2542,0;5.3875,.4458,0;8.8917,-5.9417,0;6.7792,-2.1292,0;5.375,-3.8042,0;8.175,-7.1792,0;6.8292,-.4167,0;4.8917,-6.1917,0;8.9417,-4.2542,0;3.9167,-.4042,0;5.25,-7.1542,0;3.85,-7.1292,0;2.375,-7.1167,0;1.6875,-4.1542,0;7.35,-1.1542,0;9.6625,-4.7042,0; > com.epam.indigo.IndigoException: stereocenters: stereo types of the opposite bonds mismatch near atom 3 at com.epam.indigo.Indigo.checkResult(Int32 result) at com.epam.indigo.Indigo.loadMolecule(String str) at ChemSpider.Molecules.Molecule2.AddMolecularProperties(Boolean ignoreIndigoStereoErrors) in C:\buildAgent\work\9c454038a09c5354\Rsc.ChemSpider.Web\Rsc.ChemSpider.Web\Code\Legacy\ChemSpider.Molecules\Molecule2.cs:line 28 at ChemSpider.Molecules.Molecule2.InitializeChemicalProperties(String molfile) in C:\buildAgent\work\9c454038a09c5354\Rsc.ChemSpider.Web\Rsc.ChemSpider.Web\Code\Legacy\ChemSpider.Molecules\Molecule2.cs:line 122 > 22875092 $$$$