Mrv1652306242117003D 34 34 0 0 0 0 999 V2000 3.9555 -1.2484 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3261 0.1157 -0.3215 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0687 0.8625 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 0.8549 -1.4941 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 -0.1092 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9297 0.2729 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 0.1083 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3663 0.5327 -1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8023 0.3940 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6903 0.6537 -1.9454 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 -0.0941 0.2354 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6410 -0.5760 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1079 0.9710 1.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2513 -1.1968 0.6186 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0308 -2.3180 -0.7653 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 -0.5348 0.8292 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0317 0.4111 1.8202 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5405 -1.9238 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -1.1846 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6593 -1.6857 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 0.5425 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0248 1.9536 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6306 0.6232 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1405 0.2345 -2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 -0.5802 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 0.7394 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 1.0049 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7851 -1.0642 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2987 0.3134 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8982 -1.2362 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3377 1.8245 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5619 -1.7544 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2152 -1.3724 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9711 -0.0575 2.6918 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 1 6 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 1 0 0 0 11 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 16 7 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 1 0 0 0 16 33 1 1 0 0 0 17 34 1 0 0 0 0 M END > NP0011964 > NP-MRD > [H]O[C@]1([H])C(\C([H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])=C([H])C(=O)[C@@](O[H])(C([H])([H])[H])[C@@]1([H])Cl > InChI=1S/C12H17ClO4/c1-11(2,16)5-4-7-6-8(14)12(3,17)10(13)9(7)15/h4-6,9-10,15-17H,1-3H3/b5-4+/t9-,10+,12+/m1/s1 > BEHCJZAKUQKRSB-QTIKQWDBSA-N > C12H17ClO4 > 260.71 > 260.0815367 > 4 > 34 > 26.300978494277516 > 1 > 3 > 0 > 1 > (4R,5S,6S)-5-chloro-4,6-dihydroxy-3-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-6-methylcyclohex-2-en-1-one > 0.75 > 0.5953673030000008 > -2.08 > 0 > 1 > 0 > 13.496911954182675 > 12.191558534498071 > -1.5752715818133423 > 77.76 > 66.59849999999999 > 2 > 1 > 2.17e+00 g/l > (4R,5S,6S)-5-chloro-4,6-dihydroxy-3-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-6-methylcyclohex-2-en-1-one > 0 > NP0011964 > 5-chloroacremine A $$$$