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Showing structure for CHEM043896: 7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione
545303 -OEChem-10101915213D 44 45 0 0 0 0 0 0 0999 V2000 2.3055 -0.7090 0.8497 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6361 0.6138 0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5835 -0.7020 1.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 -0.4595 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 -0.6968 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0418 -1.1364 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3819 1.3380 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1276 -2.1632 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8126 2.7692 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2576 -1.4534 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 0.9661 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4499 0.2976 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 -0.3015 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5967 -0.6013 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0896 -1.9946 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9054 -1.9869 1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5171 -3.5746 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5741 2.9931 1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 3.1121 -1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4194 3.6893 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.1375 -2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 -1.7594 -1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 -2.4817 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 1.6890 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 0.7656 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3671 -0.8989 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7244 -1.1067 -1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7760 -2.8486 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 -1.9554 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 -2.8183 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -1.9813 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5056 -1.0738 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 -3.7690 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9845 -3.7800 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3122 -4.3291 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 2.6400 2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 4.0630 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5534 2.5081 1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9084 4.1940 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2771 2.8208 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 2.6496 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1054 4.7394 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 3.5280 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9819 3.6020 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 545303 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.43 10 -0.29 11 -0.29 12 0.54 13 0.06 14 0.66 2 -0.57 23 0.15 24 0.15 3 -0.57 4 0.56 6 -0.12 7 -0.12 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 4 8 15 16 17 hydrophobe 4 9 18 19 20 hydrophobe 5 1 4 5 13 14 rings 6 4 6 7 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0008521700000001 > <PUBCHEM_MMFF94_ENERGY> 52.8726 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.452 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17260790280841359380 10319926 262 18197191717560195378 10989021 7 18196941191110094111 1100329 8 18411703210022649921 11578080 2 17389069499279043644 11582403 64 16691550064731920016 11680986 33 18122337154233703161 121448 382 18052798274546235396 12160290 23 18266470818815696485 12173636 292 17979356352614683684 12532896 13 17981607065616552284 12553582 1 18267035014326087958 12788726 201 18261684730953086170 13083527 12 17548111777330446482 13140716 1 18339083786585047017 13149001 5 18192683818005669605 133893 2 17689725572448022259 13538477 17 18187651267264601606 13583140 156 16733846159322920964 13681431 1 18052822743032540031 14022347 108 18121251832635197447 14081887 123 18340751694448565442 14178342 30 18262510370034109538 14181834 199 17835794579595838727 14787075 74 17755022235527833228 14790565 3 18195266446065738481 14844126 61 18335124389579831042 15042514 8 18336552611917776579 15309172 13 17906465319925027448 15490181 7 17620480103756874237 16752209 62 18263070037999039527 16945 1 18339086990451184614 17357779 13 18129646599844439023 1813 80 18198356228073210167 19591789 44 17764325941633286895 19868273 325 18339085985429097271 20097449 115 18266184009378918754 20510252 161 18198056984763788656 20600515 1 18271810193325194515 20645477 70 17548132685695850655 20905425 154 18052267476844709548 21029758 11 18268983349130486383 21041028 32 18195829550758230313 21524375 3 17693096266781315765 21650355 55 18410282632056142386 21731228 192 17833271917622002416 22112679 90 18196400171027460669 22956985 138 17181076152063908490 23184049 29 18410012160938644204 2334 1 18195251245948637285 23366157 5 17612311161927929839 23402539 116 18270666606864222887 23419403 2 17486741290528018369 23557571 272 18344149198405570204 23558518 356 17975977561988124151 23559900 14 17984426227449683134 257057 1 18266169720012058486 2748010 2 18268423710428012741 3071541 236 18191300481547636648 3084891 72 18337946805910890071 3091708 16 9205900230159033000 350125 39 17618517484080640067 352729 6 18049441444045145346 458136 41 17260215210226510672 58807428 26 17833831564766600778 5902787 121 18121221136646260194 6442390 28 17767987349798078185 7364860 26 17621328260918634359 7615 1 17894920607490286084 81228 2 18341059535849587187 90316 7 18410576205792228090 9981440 41 17615955617741168704 > <PUBCHEM_SHAPE_MULTIPOLES> 393.98 5.41 4.44 1.19 4.44 3.77 -0.01 -4.4 0.54 -2.9 0.17 0.05 0 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 834.224 > <PUBCHEM_SHAPE_VOLUME> 222.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043896: 7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione
