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Showing structure for CHEM011368: Octanoic acid, monoester with 1,2,3-propanetriol
3033877 -OEChem-10091914283D 37 36 0 1 0 0 0 0 0999 V2000 -2.0565 0.1099 -0.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3916 1.4220 0.7212 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8998 -1.8284 0.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8481 0.6071 -0.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 0.4281 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1265 -0.3458 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6048 -0.4975 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3419 0.5706 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2840 0.2430 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 -0.2085 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 -0.6407 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8587 0.6926 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4613 0.3690 -0.2430 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2956 -0.5854 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8006 -0.3360 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7514 1.2234 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 0.9112 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 -0.8147 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1819 -1.1531 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 -1.3088 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 -0.9724 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 1.0533 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2985 1.3679 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 0.6570 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 1.0661 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6910 -0.6733 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 -1.0170 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8661 1.4958 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8628 1.1462 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7816 0.1154 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3884 0.8464 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3441 -1.4172 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3286 -0.9798 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9140 -1.1459 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9099 -0.7401 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4463 1.0232 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6872 0.1288 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 36 1 0 0 0 0 3 11 2 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 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 14 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3033877 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 43 2 41 11 31 32 13 17 12 42 27 7 9 40 26 48 3 33 29 14 4 39 22 5 19 25 36 44 45 46 24 8 23 15 10 20 34 49 38 35 37 47 30 28 16 6 21 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.43 11 0.66 13 0.28 14 0.28 15 0.28 2 -0.68 3 -0.57 36 0.4 37 0.4 4 -0.68 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 12 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 3 5 7 9 hydrophobe 3 6 8 10 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 002E4B1500000001 > <PUBCHEM_MMFF94_ENERGY> 9.1442 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.618 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 18410295830801814401 12091667 2 18202283619609981599 12714333 28 16917349238260203974 13288520 33 9943804491821205211 13533116 47 18059290960198135330 14123256 10 18131069333858115957 14251764 18 18334290981140189434 14251764 46 18410855464444234646 14729087 3 18261106357661406661 15048467 5 18408603669479476060 15716309 27 11241970386876701992 17834072 8 17989204854294463608 17834076 25 18342457045541356150 187816 3 14046024104588877239 20281389 69 18113614586772745660 20621476 8 18187644683448956598 20645477 70 16773244980892201390 20767249 213 18409449198084269348 21130983 4 18113902676188794828 21150785 3 15913326905596262620 22224240 67 14634869773258331680 23035841 295 9151172056235312661 23402539 116 18272646870007431679 23521765 1 18341894095134293148 246663 6 12823291330370668245 33684 2 18410854360621821782 3545911 37 18410011039957318230 366044 4 18408603664942279515 42788 4 18341894095503551764 4463277 17 18407759249076582420 57583515 80 12607406602258335478 59755656 520 18335695065852480071 8209 1 18343582945073736909 > <PUBCHEM_SHAPE_MULTIPOLES> 285.22 20.59 1.06 0.64 12.55 0.14 -0.01 -5.27 0.43 -0.56 -0.11 -0.08 -0.04 -0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 525.529 > <PUBCHEM_SHAPE_VOLUME> 180.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011368: Octanoic acid, monoester with 1,2,3-propanetriol
