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Showing structure for LMDB01099 (Decanoylcarnitine)
10245190 -OEChem-03112022113D 55 54 0 1 0 0 0 0 0999 V2000 1.8922 0.5308 0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 1.6852 -1.8749 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 -3.4228 -0.1333 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4781 -1.5549 1.1654 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7889 -0.2866 0.2405 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5837 -1.1530 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -0.5510 -0.6335 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9014 -0.9069 1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4607 1.0985 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3316 -0.0970 -1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3968 -1.5537 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6786 1.2484 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 1.7371 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7802 0.8130 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 2.1401 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0071 0.2946 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 2.6582 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 1.5868 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1310 -0.1844 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 -2.2366 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3472 -0.7256 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4611 -1.1201 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 -1.2742 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8889 -2.1330 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 -0.1973 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 -0.2475 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1502 -1.8846 0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5237 -1.0136 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9701 1.7114 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4074 1.5871 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8616 0.9755 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3352 0.3343 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7041 0.5992 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3831 -1.0756 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 -2.3270 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6277 -1.0471 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0547 2.0471 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4057 0.4053 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 0.9383 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 2.5924 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3991 0.0255 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0695 1.6583 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6903 2.9300 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 1.2877 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3928 1.0874 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7063 -0.5343 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6751 2.9848 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 3.5234 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7423 -0.9653 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4426 0.6500 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0559 -1.5963 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7229 0.0352 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7967 -0.2597 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3203 -1.5066 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1257 -1.8995 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 18 2 0 0 0 0 3 20 1 0 0 0 0 4 20 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 23 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 20 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 M CHG 2 3 -1 5 1 M END > <PUBCHEM_COMPOUND_CID> 10245190 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 38 25 9 37 5 6 35 36 16 19 21 39 22 10 14 26 23 31 13 11 7 40 32 2 27 18 34 20 24 29 12 30 3 33 15 4 28 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.43 10 0.5 11 -0.11 17 0.06 18 0.66 2 -0.57 20 0.91 3 -0.9 4 -0.9 5 -1.01 6 0.5 7 0.28 8 0.5 9 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 20 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 009C544600000001 > <PUBCHEM_MMFF94_ENERGY> 35.669 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.501 > <PUBCHEM_SHAPE_FINGERPRINT> 10316853 100 18412542149799432187 11578080 2 16413764203162662666 11646440 116 18202286909412356601 12596602 18 17060345102509444777 12623949 98 17345204306906102430 12838863 1 18335975402741965843 13402501 40 18335423491418445259 13464513 79 18342175557400292297 13836976 161 18333736840259391141 13862211 1 18409167679820340840 14787075 74 18202841046214686192 14863182 85 18271258126882094726 15183329 4 13262674816428963201 20028762 73 18273496766795042270 20645477 70 18335701667955406281 21197605 99 18271526498024640359 21304304 249 18408039598460722770 22956985 138 17830166910224992210 3004659 81 18259982695912456121 439807 62 18260268564904285763 463206 1 18269835471190567487 474229 33 18410855417742887352 484989 97 18190754218217952675 58260988 393 16128380337206344587 59682541 35 18131060559292704376 59682541 52 15430028846908269785 > <PUBCHEM_SHAPE_MULTIPOLES> 424.29 17.13 2.77 1.14 34.67 0.48 -0.2 6.74 0.14 -0.74 0.12 -0.9 -0.14 -0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 799.52 > <PUBCHEM_SHAPE_VOLUME> 264 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB01099 (Decanoylcarnitine)
