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Showing structure for BMDB0062655 (O-Propanoyl-D-carnitine)
12879828 -OEChem-12272215203D 34 33 0 1 0 0 0 0 0999 V2000 0.8426 -0.6525 -0.2998 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0569 3.6425 -0.8888 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6014 2.5421 1.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 0.2078 1.3298 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8074 -1.7452 -0.0402 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5160 -0.3468 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 0.2152 0.0508 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0758 -2.2776 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 -2.6650 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9959 -1.6918 1.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0828 1.6436 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9648 2.7086 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0551 -0.3410 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 -0.7851 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -0.4549 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 0.2756 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 -0.4305 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 0.2351 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9148 -2.3243 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2846 -3.2750 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8978 -1.5955 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1348 -2.6075 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 -3.6935 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2921 -2.4700 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0408 -1.5096 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 -0.9085 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3782 -2.6646 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 1.9991 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2448 1.6463 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0658 -1.8673 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 -0.2822 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7102 -0.9489 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3038 -0.7864 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6484 0.6234 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 3 12 2 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 M CHG 2 2 -1 5 1 M END > <PUBCHEM_COMPOUND_CID> 12879828 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 6 5 2 3 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.43 10 0.5 11 -0.11 12 0.91 13 0.66 14 0.06 2 -0.9 3 -0.9 4 -0.57 5 -1.01 6 0.5 7 0.28 8 0.5 9 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 2 3 12 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 00C487D400000001 > <PUBCHEM_MMFF94_ENERGY> 43.7341 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.501 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 17256527413945995148 11357001 24 18261682484400042050 12532896 13 18050851009451690644 13681431 1 17976816806997494313 14648413 74 17687457284197047107 15490181 7 17833276315657983207 15906896 17 18116440236670626619 16945 1 18267287768745070765 20645476 183 17974571295443165876 20645477 70 17544742891337088551 20671657 53 18196653119016443119 20711985 344 18336537244556310042 20871998 184 18265350416461899849 21041028 32 18191327054726484219 21524375 3 17832140524309641016 22112679 90 18194148366924310333 23402539 116 18343012298734444599 23526113 38 17826782935113425027 23557571 272 18341335586936769956 23598294 1 18336543811851345858 2748010 2 18267850860485277405 4175511 71 18193851550556377443 6049 1 17988637498305944536 6992083 37 18057620943125840611 7364860 26 17619909903803783183 81228 2 18409445873357725721 81539 233 17469321431356627933 > <PUBCHEM_SHAPE_MULTIPOLES> 280.23 5.08 3.73 1.06 5.59 3.84 0.31 -3.85 -0.22 -2.96 -0.54 -0.28 -0.05 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 533.122 > <PUBCHEM_SHAPE_VOLUME> 173.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062655 (O-Propanoyl-D-carnitine)
