Mrv1652306242107393D 35 35 0 0 0 0 999 V2000 4.1043 1.5405 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1893 0.3853 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -0.6926 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 0.2561 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -0.9070 1.1987 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1587 -0.3988 0.8813 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2373 0.3262 -0.4280 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7363 0.4032 -0.6371 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2221 1.6054 0.1385 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5909 1.7911 0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3057 -0.8388 0.0161 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9591 -1.6938 -1.0427 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9696 -0.9227 -1.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1238 -1.5309 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9663 -2.7077 0.8815 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4932 1.8138 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 2.4626 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 1.3187 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 -0.9010 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 -1.6204 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 -0.3986 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 1.0411 1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 -1.7060 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 -1.3282 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 0.1894 1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 1.3311 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 -0.3034 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9946 0.4628 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 1.4628 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 2.5471 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8553 2.7385 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0116 -0.6149 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2449 -1.9298 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4182 -2.5997 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6081 -0.5814 -0.9235 H 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 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 6 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 1 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 6 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 1 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 M END > NP0010633 > NP-MRD > [H]OC([H])([H])[C@@]1([H])C(=O)[C@@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]1([H])C([H])([H])O[H] > InChI=1S/C12H20O3/c1-8(2)3-4-9-5-10(6-13)11(7-14)12(9)15/h3,9-11,13-14H,4-7H2,1-2H3/t9-,10+,11+/m0/s1 > RIQBPOOLFXBSPM-HBNTYKKESA-N > C12H20O3 > 212.289 > 212.141244504 > 3 > 35 > 23.888218797016833 > 1 > 2 > 0 > 1 > (2S,3S,5S)-2,3-bis(hydroxymethyl)-5-(3-methylbut-2-en-1-yl)cyclopentan-1-one > 0.97 > 0.9922668193333328 > -1.85 > 0 > 1 > 0 > 15.712122489210685 > 14.91748483106917 > -2.6058171014136944 > 57.53 > 60.172000000000004 > 4 > 1 > 2.99e+00 g/l > (2S,3S,5S)-2,3-bis(hydroxymethyl)-5-(3-methylbut-2-en-1-yl)cyclopentan-1-one > 0 > NP0010633 > Vibralactone I $$$$