Mrv2104 12192316002D 35 39 0 0 1 0 999 V2000 4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2520 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1895 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6907 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9520 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1105 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8522 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 1 0 0 0 8 6 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 1 0 0 0 18 19 1 0 0 0 0 20 17 1 0 0 0 0 20 12 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 17 27 1 0 0 0 0 3 28 1 6 0 0 0 3 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 32 29 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 2 35 1 0 0 0 0 M END > NP0332237 > NP-MRD > [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)OO)[C@@]1(C)CC[C@H](O)C2(C)C > InChI=1S/C29H48O3/c1-18-10-15-29(32-31)17-16-27(6)20(24(29)19(18)2)8-9-22-26(5)13-12-23(30)25(3,4)21(26)11-14-28(22,27)7/h8,18-19,21-24,30-31H,9-17H2,1-7H3/t18-,19+,21+,22-,23+,24+,26+,27-,28-,29+/m1/s1 > NWOLZWDXUKXGKD-SQPCZADNSA-N > C29H48O3 > 444.7 > 444.360345406 > 3 > 80 > 53.64507375382915 > 1 > 2 > 0 > 0 > (3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-hydroperoxy-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol > 6.302147572999999 > 0 > 5 > 0 > 19.489433291560097 > 11.713374587888806 > -0.8350979351538297 > 49.69 > 130.46099999999998 > 1 > 0 > (3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-hydroperoxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol > 0 > NP0332237 > 3β-hydroxy-17β-hydroperoxide-28-norurs-12-ene $$$$