Mrv1652309092222442D 19 20 0 0 1 0 999 V2000 3.3710 0.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2538 -0.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 0.8975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2365 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 1.2283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1230 0.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8374 1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5519 0.8158 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8374 2.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1230 2.4658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1230 3.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 2.0533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5299 2.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 2.5677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 2.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 1.6408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 1 0 0 0 4 5 1 0 0 0 0 6 5 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 M END > NP0290179 > NP-MRD > CC(=C)[C@H]1C[C@@H]2C(C)(C)C(Br)=C[C@H](O)[C@@]2(C)OCO1 > InChI=1S/C15H23BrO3/c1-9(2)10-6-11-14(3,4)12(16)7-13(17)15(11,5)19-8-18-10/h7,10-11,13,17H,1,6,8H2,2-5H3/t10-,11-,13+,15+/m1/s1 > WEXKOQISSZMUMG-ZSEWYUTFSA-N > C15H23BrO3 > 331.25 > 330.083058 > 3 > 42 > 31.442058927279692 > 1 > 1 > 0 > 1 > (4R,5aR,9S,9aS)-7-bromo-6,6,9a-trimethyl-4-(prop-1-en-2-yl)-4,5,5a,6,9,9a-hexahydro-2H-1,3-benzodioxepin-9-ol > 2.900959637999999 > 0 > 2 > 0 > 13.552580892018145 > -3.431901117831263 > 38.69 > 79.25480000000002 > 1 > 1 > (4R,5aR,9S,9aS)-7-bromo-6,6,9a-trimethyl-4-(prop-1-en-2-yl)-4,5,5a,9-tetrahydro-2H-1,3-benzodioxepin-9-ol > 1 > NP0290179 > (4r,5ar,9s,9as)-7-bromo-6,6,9a-trimethyl-4-(prop-1-en-2-yl)-4,5,5a,9-tetrahydro-2h-1,3-benzodioxepin-9-ol $$$$