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Showing structure for BMDB0013133 (Methylmalonylcarnitine)
156908004 -OEChem-12282220323D 37 36 0 1 0 0 0 0 0999 V2000 0.2490 0.1165 -0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.7614 1.1923 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8839 -3.4336 -0.3574 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.0210 -1.6506 1.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7886 0.7860 0.2268 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -1.0717 1.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8982 2.1520 0.0681 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0071 0.8982 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 -0.1941 -0.2834 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8073 3.2334 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 1.8307 1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4584 2.6459 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4562 -1.6017 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -0.2245 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5620 -2.2890 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 0.1852 -0.5166 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7872 -0.4987 -1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 -0.1228 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0547 0.5783 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7667 1.1866 -1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0638 -0.2172 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8348 2.8579 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7252 4.1262 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4848 3.4554 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 1.2636 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 2.7795 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2681 1.2863 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4586 3.6696 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 2.0409 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0826 2.6550 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5781 -2.2591 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 -1.5789 -1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 1.2752 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 -1.5886 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7649 -0.2567 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 -0.1882 -2.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5537 0.5829 0.8062 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 15 1 0 0 0 0 4 15 2 0 0 0 0 5 18 1 0 0 0 0 5 37 1 0 0 0 0 6 18 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 19 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M CHG 2 3 -1 7 1 M END > <PUBCHEM_COMPOUND_CID> 156908004 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 68 2 41 21 23 26 76 78 49 53 37 59 51 71 15 60 19 40 74 52 9 63 69 39 54 35 17 8 5 3 82 6 75 64 34 61 28 73 45 31 32 29 12 65 62 79 14 81 72 27 20 33 57 38 48 67 18 10 66 83 47 58 16 70 43 77 36 44 25 42 50 4 22 55 56 11 80 13 30 7 24 46 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 10 0.5 11 0.5 12 0.5 13 -0.11 14 0.66 15 0.91 16 0.12 18 0.66 2 -0.57 3 -0.9 37 0.5 4 -0.9 5 -0.65 6 -0.57 7 -1.01 8 0.5 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 16 anion 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 3 3 4 15 anion 3 5 6 18 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 095A39E400000001 > <PUBCHEM_MMFF94_ENERGY> 44.8192 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.118 > <PUBCHEM_SHAPE_FINGERPRINT> 11265709 11 18266742583251548603 11357001 24 18408884040428091067 12173636 292 18266177219283810293 12532896 13 18126000464736593253 12553582 1 18194133025428145479 12788726 201 18262254316203581919 12824470 246 17895179043756343490 13083527 12 18051402174109894468 13296909 8 18408039606749736460 13538477 17 18260827051510986644 13583140 156 17916280828541967274 136203 1 18411134732177026787 13764800 53 18201721704237335025 14178000 22 18120082897324535805 14178342 30 18335132060517664194 14289901 80 18335978749011443578 14787075 74 17755294909921297680 15279307 12 18042960978314155210 15309172 13 18122910819824995233 15342816 4 18122348148918133782 15375462 189 18043817691436007675 16945 1 18337680697968234596 17357779 13 18059560451925251567 1741750 31 18269272357205605560 1813 80 18125172772999429639 18186145 218 17629766660733271660 18222031 100 17842278348231189023 19049666 15 17845383150013815294 200 152 17749945690946629754 20097449 115 18195246852318438759 20510252 161 18412824715766459618 20600515 1 18128839584622728177 20645477 56 18341056207355739612 21339142 36 18264759034099311791 21344244 78 17554910019751107051 21524375 3 17768512911945019517 21650355 55 18339359789910806107 21731228 192 18049725113971794457 22112679 90 18041008340416002908 22802520 49 17844544214040968012 22943178 12 17988931041956244630 23402539 116 18339635771603350286 23419403 2 17904170957106544317 23557571 272 18273218599375276212 23559900 14 18128817440040745926 3071541 236 18338792300050125117 312423 11 18114754810521822238 474229 33 18265329517968818885 5104073 3 18339067234598564968 532947 4 17259898520813193519 58734987 24 18409443666103147027 6049 1 17845949471764159094 633830 44 17484803710453701445 6442390 28 17984160166588027041 68521 5 18410291458240147007 6992083 37 17968375628824489108 7097593 13 18116704120041769002 7364860 26 17332812055084108295 7615 1 17821736052451275244 81228 2 18341337751278487959 88987 49 18337684022583905068 90316 7 18339650039547738123 9709674 26 18272084938383603574 > <PUBCHEM_SHAPE_MULTIPOLES> 330.23 6.88 3.39 1.26 7.71 0.31 0.03 0 -0.94 -5.49 0.08 0.37 0.03 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 641.301 > <PUBCHEM_SHAPE_VOLUME> 199.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0013133 (Methylmalonylcarnitine)
