Mrv1652306242107393D 39 40 0 0 0 0 999 V2000 -3.9047 -1.2811 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2066 -0.3262 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8871 0.4356 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 -0.0746 -0.7346 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9079 -0.3107 0.4647 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5478 -0.1176 0.0154 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7478 -1.0466 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 1.3074 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3465 1.9518 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6201 1.3024 -1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5081 1.9097 -1.8818 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9111 2.0861 -0.1360 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0329 1.1017 -0.0416 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8134 0.1511 1.0728 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8039 -0.8532 0.9827 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4462 -0.4239 1.1700 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5926 -1.9352 1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4694 -1.8845 -1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 -1.5161 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2633 1.4041 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1551 0.5778 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7303 -0.1407 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5430 -0.7610 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0570 -1.3658 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1368 0.4118 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 -1.9449 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -0.5579 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7682 -1.4265 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 3.0070 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0644 2.7871 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7757 2.6359 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0957 0.5596 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 1.6533 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0485 0.6833 2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0767 -1.0090 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 -0.0709 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 -2.3666 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -2.1068 2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 -2.4459 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 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 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 10 4 1 0 0 0 0 16 6 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 6 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 9 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 1 0 0 0 15 35 1 0 0 0 0 16 36 1 1 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > NP0010614 > NP-MRD > [H]O[C@@]1([H])C([H])([H])C([H])([H])C2=C([H])C(=O)[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])[H] > InChI=1S/C15H22O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7,10,12-13,16H,1,5-6,8H2,2-4H3/t10-,12-,13-,15+/m0/s1 > AJFPOVBARCSOLH-GZCFXPHUSA-N > C15H22O2 > 234.339 > 234.161979948 > 2 > 39 > 27.107360954218368 > 1 > 1 > 0 > 1 > (3S,4aR,5R,6S)-6-hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one > 2.33 > 2.6470391976666674 > -2.85 > 0 > 2 > 0 > 18.988864802609886 > 17.175535149311365 > -0.9221385456599837 > 37.3 > 69.68889999999999 > 1 > 1 > 3.27e-01 g/l > (3S,4aR,5R,6S)-6-hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one > 1 > NP0010614 > 3-epi-petasol $$$$