Mrv1652309072201542D 15 15 0 0 1 0 999 V2000 -0.7145 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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 0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 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 0.0000 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 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 7 8 1 0 0 0 0 8 9 3 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 14 15 2 0 0 0 0 10 15 1 0 0 0 0 M END > NP0240159 > NP-MRD > OC[C@H](O)CC#CC#CC1=CC=CC=C1 > InChI=1S/C13H12O2/c14-11-13(15)10-6-2-5-9-12-7-3-1-4-8-12/h1,3-4,7-8,13-15H,10-11H2/t13-/m1/s1 > BPHYVBORYLOYDN-CYBMUJFWSA-N > C13H12O2 > 200.237 > 200.083729626 > 2 > 27 > 23.012069757744417 > 1 > 2 > 0 > 1 > (2R)-7-phenylhepta-4,6-diyne-1,2-diol > 1.8119103009999997 > 0 > 1 > 0 > 15.661056509586647 > 13.979959783222228 > -2.949688311410414 > 40.46 > 57.78670000000001 > 5 > 1 > (2R)-7-phenylhepta-4,6-diyne-1,2-diol > 0 > NP0240159 > (2r)-7-phenylhepta-4,6-diyne-1,2-diol $$$$