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Showing structure for CHEM021428: Pravastatin lactone
9931182 -OEChem-10091916113D 63 65 0 1 0 0 0 0 0999 V2000 2.0591 0.9112 -0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8217 -0.3489 -0.7802 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1997 -1.3999 -1.7907 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3296 2.5797 0.0562 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2032 2.6002 -1.5712 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2958 -0.6204 -2.4583 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1081 -1.2489 0.6172 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3189 -1.4131 -0.3477 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7929 -0.0851 -0.9909 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3224 -2.6182 1.2223 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0764 -0.5260 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 -2.1432 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 -0.3138 -1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1938 -0.2896 0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 -0.8441 -0.9306 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8710 -3.3897 1.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7609 -1.8751 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 -3.1523 1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1285 -3.5099 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3606 0.4505 0.3308 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4629 0.7223 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6625 1.3198 0.6325 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4939 2.1166 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1377 0.3863 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0480 -0.1957 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 2.7647 0.5260 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6541 3.6618 1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4778 3.5656 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 2.8952 2.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 -0.6230 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -2.0632 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 0.2837 -1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9395 -2.4226 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 0.4554 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.0803 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8506 -1.0331 -2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4156 0.5833 -2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 -1.2402 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8129 0.2850 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6819 -0.0201 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -4.1757 2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5518 -2.4049 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9317 -3.7430 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9854 1.3932 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3464 -4.4776 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0929 -3.0671 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 -3.7116 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7666 -0.2086 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 1.4111 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4718 1.4998 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8143 -2.1733 -2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8314 0.9208 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6667 -0.4643 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 1.9712 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1613 4.4788 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 4.1202 2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7895 2.4309 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 2.9314 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2191 3.9830 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0304 4.3969 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 2.5550 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 3.5442 3.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0366 2.0261 2.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 15 1 0 0 0 0 3 51 1 0 0 0 0 4 22 1 0 0 0 0 4 57 1 0 0 0 0 5 23 2 0 0 0 0 6 25 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 20 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9931182 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 22 29 16 25 9 27 10 26 4 15 20 24 21 8 18 28 11 30 3 23 6 14 13 2 19 7 12 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.43 10 0.14 12 -0.14 15 0.42 16 -0.29 17 -0.29 18 -0.15 2 -0.43 20 0.28 22 0.28 23 0.66 24 0.06 25 0.66 26 0.06 3 -0.68 4 -0.68 41 0.15 42 0.15 43 0.15 5 -0.57 51 0.4 57 0.4 6 -0.57 8 0.14 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 28 hydrophobe 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 6 2 20 21 22 24 25 rings 6 7 8 10 12 16 18 rings 6 8 9 12 13 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 009789AE00000001 > <PUBCHEM_MMFF94_ENERGY> 56.1636 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.84 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 18409733963248983538 11331351 85 17768242419089116378 11578080 2 18190472747308693188 12403259 415 18187659049613616147 12616971 3 18131636664915523465 12769317 202 18186805742364256771 13140716 1 18261960755648011866 13540713 4 18121237608336275370 13878862 14 17823682081043534365 14068700 675 18058733477584594600 14848178 96 18335139842655552157 17980427 23 18127100101108967914 17980427 26 18336812187315434486 18681886 176 17918269831484946998 21033648 144 18333446569332258839 21033648 29 17167856453290520069 22122407 14 18195264221926450561 22393880 68 18409730668935240287 23558518 356 18045506580019763250 23559900 14 17749400243216671411 44317340 157 18411697691374581973 474 4 18335977653346364059 495365 180 18259982695068326882 57124632 79 18260819423422306832 5895379 119 16916241952589135729 633830 44 18412266138406035839 7471813 234 18059297561082477224 > <PUBCHEM_SHAPE_MULTIPOLES> 561.59 12.16 4.8 1.84 18.44 1.03 0.16 6.63 4.63 -5.75 -2.52 -0.15 0.12 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 1162.21 > <PUBCHEM_SHAPE_VOLUME> 315.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM021428: Pravastatin lactone
