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Showing structure for BMDB0096073 (Undecanoylcholine)
53481666 -OEChem-09042100483D 53 52 0 0 0 0 0 0 0999 V2000 -3.3186 -0.4555 0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 1.5998 0.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0092 -0.1901 -0.1011 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.6915 -0.8594 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1264 -0.5102 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 0.3510 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4189 0.3062 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 -0.4671 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1454 -1.2217 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0754 0.6110 -1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2565 0.7769 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6853 -0.5528 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5941 0.1862 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 0.3944 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9442 0.3173 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 -0.4495 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2106 -0.5382 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 0.3798 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4624 0.3221 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6782 -1.4281 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5673 -1.5754 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1456 -1.0951 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 -1.2297 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 0.9365 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 1.0697 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4613 1.0109 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 0.9084 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 -1.0684 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5263 -1.1716 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0992 -0.6954 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1102 -1.7777 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9850 -1.8920 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4646 1.5133 -1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1164 0.9091 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7383 -0.0321 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0747 0.2423 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6069 1.6503 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2991 1.1071 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6713 -1.2190 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7006 -1.1880 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6716 0.8740 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5847 0.7549 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2961 1.0314 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 1.0697 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9171 0.9690 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9647 0.9682 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0048 -1.0341 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 -1.1378 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2553 -1.1745 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1870 -1.2023 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5331 0.9778 0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4639 0.9462 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3558 -0.3098 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 M CHG 1 3 1 M END > <PUBCHEM_COMPOUND_CID> 53481666 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 47 40 4 33 28 17 27 19 23 25 36 48 10 35 21 37 12 30 7 32 16 44 5 43 24 2 20 13 18 9 34 42 15 22 8 46 6 31 11 29 45 26 39 38 14 41 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.43 10 0.5 11 0.5 13 0.28 16 0.06 18 0.66 2 -0.57 3 -1.01 4 0.5 9 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 19 hydrophobe 1 2 acceptor 1 3 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 1 > <PUBCHEM_CONFORMER_ID> 033010C200000001 > <PUBCHEM_MMFF94_ENERGY> 24.8382 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10968037 39 18407477761283392211 11315181 36 18410015442399010825 11638347 137 14117805700709070484 12091667 2 8718827592473940491 13533116 47 17313654967149682747 13885169 127 17775289331013972937 14123256 10 18334013891541183874 14251764 18 18343019969798917874 14251764 46 17418094321862321702 155225 1 7997698597588290559 16120349 18 17894915166236655876 18006028 8 17917711305432145705 21095086 128 16200431369130245110 21150785 3 17894912928072942658 21362267 313 16878491334205877008 22224240 67 15267058151555516630 232437 2 18272370880099921406 23521765 1 18342176665955431250 23581129 1 18409449189051307562 246663 6 17561366188202782382 33684 2 18187082854387040818 4325135 7 18410856564504560262 59567204 34 17968371244396980333 59682541 35 17632856447574196282 636775 8 17313391180136005411 67123 10 18411982473322967180 8209 1 18334295371092378226 > <PUBCHEM_SHAPE_MULTIPOLES> 374.29 35.57 1 0.78 42.64 0.04 -0.09 -2.23 -2.85 -1.11 0.01 -1.19 0.11 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 684.388 > <PUBCHEM_SHAPE_VOLUME> 240.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096073 (Undecanoylcholine)
