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Showing structure for BMDB0063641 (Glutarylcarnitine)
71317118 -OEChem-10042217213D 40 39 0 1 0 0 0 0 0999 V2000 -0.5120 0.1595 -0.8143 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 -0.7584 1.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5226 -3.5019 -0.4536 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.6418 -1.7911 1.0535 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7368 0.2961 -0.4587 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6008 -0.7552 1.2032 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 2.0719 0.1088 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8014 0.8621 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 -0.2117 -0.3168 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7234 3.1247 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 2.7017 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8929 1.7213 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1620 -1.6146 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5453 -0.1789 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8279 0.2490 -0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2136 -2.3687 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0821 -0.1666 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 0.2861 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5999 -0.1252 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6397 1.1661 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8315 0.4998 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7571 -0.2822 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5548 3.3913 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7163 2.6846 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6052 4.0016 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 2.7521 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 3.7146 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5585 2.1382 0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7825 1.0907 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0073 1.2344 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 2.6566 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 -1.5640 -1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2619 -2.2432 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8058 1.3397 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8499 -0.2011 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0921 -1.2576 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0445 0.2503 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 -0.1600 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3739 1.3776 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5398 0.0332 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 16 1 0 0 0 0 4 16 2 0 0 0 0 5 19 1 0 0 0 0 5 40 1 0 0 0 0 6 19 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 12 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 M CHG 2 3 -1 7 1 M END > <PUBCHEM_COMPOUND_CID> 71317118 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 45 25 27 55 15 30 6 12 13 57 26 40 39 51 9 32 23 52 48 5 37 35 3 41 42 7 34 43 19 11 53 47 49 44 28 21 20 36 58 31 50 18 38 2 17 22 46 8 10 16 33 56 54 24 14 29 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.43 10 0.5 11 0.5 12 0.5 13 -0.11 14 0.66 15 0.06 16 0.91 18 0.06 19 0.66 2 -0.57 3 -0.9 4 -0.9 40 0.5 5 -0.65 6 -0.57 7 -1.01 8 0.5 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 3 3 4 16 anion 3 5 6 19 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0440367E00000001 > <PUBCHEM_MMFF94_ENERGY> 41.9518 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.712 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18122906688404164199 10680689 15 17632854244108079198 10912923 1 17968092032777382040 11056379 131 18411987983191541110 11315181 36 18187080681123039732 11545043 162 18202559588744574194 12107183 9 17902221222980849722 13073987 5 18335134315813123810 13167823 11 18334572452312731538 13583140 156 17917983971863266822 14251740 79 17095806641116661018 17539 30 18342165709594118951 17844677 252 18341617057708287684 18927931 339 18412548742511123022 200 152 17822570615804516922 20645477 56 18342740667653964508 21426921 1 18411136952432493367 2306618 200 18202570583396517947 23081809 10 17894351086706400054 23402539 116 18337388343807870686 23557571 272 18202287995875805332 23559900 14 18339347682044596812 23598288 3 18342738567530722645 312423 11 18115881844110276524 4214541 1 18410854348301454956 5104073 3 18412819184555211272 573450 72 18334566928836732210 5924683 9 18410009952977352842 59755656 520 18336257926091019181 77188 2 17979071910389908781 90127 26 17275096233347523720 > <PUBCHEM_SHAPE_MULTIPOLES> 350.81 11.88 3.18 1.06 25.63 0.42 -0.29 0.4 -0.94 -7.22 0.06 -0.24 -0.05 -0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 674.14 > <PUBCHEM_SHAPE_VOLUME> 214.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063641 (Glutarylcarnitine)
