Mrv1652306242119503D 46 47 0 0 0 0 999 V2000 -2.6102 -0.4459 -1.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0907 -0.1425 -0.0757 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9036 -0.9585 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 1.3070 0.1614 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1894 2.0742 -1.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 1.8947 1.2789 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0886 1.5578 1.2417 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1553 0.0754 1.0379 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2125 -0.5776 2.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 -0.1880 0.8452 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8883 -1.6246 1.1134 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2060 -2.0443 1.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1396 0.3140 -0.4527 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5902 0.1145 -0.6786 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9315 0.6634 -1.9543 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -0.3568 -1.5939 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0690 0.0598 -1.3890 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6233 -0.4901 -0.0932 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5024 0.4068 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2279 -1.4093 -1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7263 -0.6053 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1745 -0.4178 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8807 -1.1711 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 -1.9694 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4283 1.4153 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 2.2455 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 1.6793 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6102 3.0171 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4851 2.2095 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 1.7808 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 -1.6424 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6158 -0.4517 3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -0.0273 2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 0.3819 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5842 -1.9354 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2777 -2.3075 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2838 -2.9826 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 1.4062 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8819 -0.9710 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2693 0.5890 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4110 1.5179 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 0.1328 -2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5185 -1.4355 -1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0449 1.1802 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 -0.2773 -2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5054 -1.5910 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 2 1 0 0 0 0 18 8 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 1 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 1 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 1 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 6 0 0 0 M END > NP0013800 > NP-MRD > [H]OC([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])O[H] > InChI=1S/C15H28O3/c1-14(2)12-5-4-10(8-16)11(9-17)15(12,3)7-6-13(14)18/h10-13,16-18H,4-9H2,1-3H3/t10-,11+,12-,13-,15-/m1/s1 > VNAJWWAVDXVRHQ-UHFFFAOYSA-N > C15H28O3 > 256.386 > 256.203844762 > 3 > 46 > 29.330838324104864 > 1 > 3 > 0 > 1 > (2R,4aS,5S,6S,8aS)-5,6-bis(hydroxymethyl)-1,1,4a-trimethyl-decahydronaphthalen-2-ol > 1.50 > 1.1797522986666669 > -2.37 > 0 > 2 > 0 > 15.75670887234363 > 15.148481322054948 > -0.8351221126189364 > 60.69 > 71.91789999999999 > 2 > 1 > 1.09e+00 g/l > (2R,4aS,5S,6S,8aS)-5,6-bis(hydroxymethyl)-1,1,4a-trimethyl-octahydronaphthalen-2-ol > 0 > NP0013800 > Sulphureuine G $$$$