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Showing structure for FDB029304 (Hydroxyhexanoycarnitine)
53481624 -OEChem-10221903393D 44 43 0 1 0 0 0 0 0999 V2000 -0.6022 0.1721 -0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 1.4601 0.8112 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6087 0.0919 1.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 2.6902 -1.1144 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.7420 2.9139 -0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6399 -2.0917 -0.1547 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8544 -0.6290 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8208 0.1532 0.5205 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6460 -2.8705 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8118 -2.5366 1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 -2.4785 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 1.5846 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 0.1433 0.3188 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7336 0.1596 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 0.1369 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2102 -0.2751 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5595 2.4869 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5684 -0.3295 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6682 -0.7818 -0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8709 -0.4165 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7951 -0.3795 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 -0.3144 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -1.9950 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4654 -3.9420 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5002 -2.5777 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6533 -2.6086 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9513 -2.2327 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8708 -3.6299 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7411 -2.1084 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 -3.5660 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5022 -2.2240 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 2.0884 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1312 1.5563 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 -0.5396 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 1.0608 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 -0.7300 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9873 -1.2588 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2782 0.4403 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5181 -1.0218 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 0.6574 0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4608 -1.7823 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7644 -0.0932 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6293 -0.8147 -0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6013 1.6785 1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 44 1 0 0 0 0 3 15 2 0 0 0 0 4 17 1 0 0 0 0 5 17 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 23 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 M CHG 2 4 -1 6 1 M END > <PUBCHEM_COMPOUND_CID> 53481624 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 39 29 56 96 71 81 38 13 66 113 104 48 82 50 89 64 40 84 86 75 108 6 65 31 41 112 91 103 83 110 79 55 69 28 30 88 74 44 22 87 95 92 47 54 57 3 72 9 94 73 52 107 32 80 76 62 51 18 33 61 115 5 2 97 15 85 46 36 34 105 63 42 12 25 98 111 24 117 21 45 35 106 49 101 4 10 109 17 114 43 78 11 7 68 37 116 26 16 90 93 102 70 20 27 67 58 99 59 14 8 53 23 19 77 60 100 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.43 10 0.5 11 0.5 12 -0.11 13 0.28 14 0.06 15 0.66 17 0.91 2 -0.68 3 -0.57 4 -0.9 44 0.4 5 -0.9 6 -1.01 7 0.5 8 0.28 9 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 3 4 5 17 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 0330109800000001 > <PUBCHEM_MMFF94_ENERGY> 40.9796 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.652 > <PUBCHEM_SHAPE_FINGERPRINT> 10680689 15 18335709334181528672 11809386 21 18408036312869160010 12293681 160 17414426195858023785 12500047 106 18339640032215818772 12788726 201 18334283271979965659 12916754 54 18201159957259846080 13167823 11 18408324393842889402 13583140 156 18060132129389420188 14251740 79 18410573989578820098 14251751 93 18410856534213228010 14508225 48 18266730454284789901 167882 2 17832704574038648567 17539 30 18340476855375506151 17844677 252 18341900723202773768 1813 80 18053120689599597895 20645476 183 18336821971039658449 20645477 56 18337956679576466809 20871999 31 18411694370378418524 21065201 7 18410848863833810194 21426921 1 18410294709213943780 21524375 3 18045216038477555369 2306618 200 18131077038734085339 23175994 123 18045217400235629443 23402539 116 18335701684380803999 23557571 272 18341898480554807084 23559900 14 18271798073185850632 23598288 3 18261968430659201909 312423 11 18115601472982404252 3286 77 16485850409734801787 4214541 1 18413109446702777364 44062 13 18411985720091818574 5104073 3 18202001036932499658 559249 180 18338232649148948042 57262259 84 18339631352408647927 573450 72 18261663801809360226 58051976 100 18411698772967725714 59755656 520 18268709416375057309 6049 1 17916576665319525664 633830 44 17095816425668767298 81228 2 18336816598399451377 > <PUBCHEM_SHAPE_MULTIPOLES> 356.68 10.8 3.28 1.14 22.17 0.29 0.23 -2.85 -2.29 -6.26 -0.78 -0.31 -0.14 0.67 > <PUBCHEM_SHAPE_SELFOVERLAP> 678.69 > <PUBCHEM_SHAPE_VOLUME> 220.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB029304 (Hydroxyhexanoycarnitine)
