Mrv1652309062222492D 16 16 0 0 0 0 999 V2000 -0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 M END > NP0237620 > NP-MRD > CC(C)(O)CC(=O)\C=C\C1=CC=C(O)C=C1 > InChI=1S/C13H16O3/c1-13(2,16)9-12(15)8-5-10-3-6-11(14)7-4-10/h3-8,14,16H,9H2,1-2H3/b8-5+ > NEPGNVTULGXEGX-VMPITWQZSA-N > C13H16O3 > 220.268 > 220.109944375 > 3 > 32 > 24.0028603449868 > 1 > 2 > 0 > 1 > (1E)-5-hydroxy-1-(4-hydroxyphenyl)-5-methylhex-1-en-3-one > 2.2790628443333336 > 0 > 1 > 0 > 15.201373923081444 > 9.042506166677223 > -2.710104168495918 > 57.53 > 64.0505 > 4 > 1 > (1E)-5-hydroxy-1-(4-hydroxyphenyl)-5-methylhex-1-en-3-one > 0 > NP0237620 > (1e)-5-hydroxy-1-(4-hydroxyphenyl)-5-methylhex-1-en-3-one $$$$