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Showing structure for LMDB00582 (Glutaconylcarnitine)
53481620 -OEChem-10111910333D 38 37 0 1 0 0 0 0 0999 V2000 0.6409 0.3089 0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 2.7273 0.9554 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0901 2.6410 0.4254 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4731 0.2840 -1.9015 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2125 0.0335 0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8993 -1.1942 -0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 -2.1945 0.2752 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7641 -0.7656 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 0.0981 -0.5479 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8947 -2.3761 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5672 -2.7319 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2172 -3.0488 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5162 1.4452 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 2.3619 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 0.3803 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6324 0.5977 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 0.7050 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0961 0.9290 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0745 -0.2006 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8180 -0.7013 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6765 -0.4561 1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 -0.3945 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6936 -1.8199 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2562 -2.0752 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7252 -3.4438 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 -2.4452 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 -3.8231 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7893 -2.3525 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 -2.9335 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0507 -2.6869 2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 -4.0942 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8271 2.0154 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4224 1.2724 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4865 0.6600 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9732 0.6496 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8745 0.9929 1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5634 1.8645 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8688 -0.6862 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 19 1 0 0 0 0 5 38 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 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M CHG 2 2 -1 7 1 M END > <PUBCHEM_COMPOUND_CID> 53481620 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 80 93 75 89 16 40 62 45 85 49 78 77 38 12 90 35 29 61 27 73 31 59 46 22 37 83 47 33 39 24 76 81 67 5 7 44 18 53 71 51 60 55 50 91 82 23 19 48 8 57 26 54 72 17 6 41 74 42 28 32 84 11 65 64 95 4 52 94 86 58 70 10 9 25 20 68 34 36 79 21 43 15 87 88 92 13 56 14 63 3 69 30 66 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.43 10 0.5 11 0.5 12 0.5 13 -0.11 14 0.91 15 0.71 16 -0.14 17 -0.29 18 0.2 19 0.66 2 -0.9 3 -0.9 34 0.15 35 0.15 38 0.5 4 -0.57 5 -0.65 6 -0.57 7 -1.01 8 0.5 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 3 2 3 14 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> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0330109400000001 > <PUBCHEM_MMFF94_ENERGY> 44.9087 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.711 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18265048214179123845 10366900 7 18261968408847177409 10912923 1 17989209253132122537 11405975 8 18264489490911267657 12107183 9 17908993097853292481 12644460 14 18202009832302977433 12730499 353 18336276733346619833 13167823 11 18412548687367390775 13533116 47 18335989697062390091 13583140 156 18339348700558585997 13955234 65 18409730664117650618 14252887 29 17821732736647046185 146900 427 18130234856130348737 14955137 171 18130504133479254478 15142526 21 17840580723504943001 15422964 175 17837203779914715910 18785283 64 18260823822202151192 20369508 70 18335421201509916138 20559304 39 18271526403540472040 20645477 70 18410576163159001239 21041028 32 18124869067498516620 23558518 356 17336168842324236660 23559900 14 18113900433878418701 239999 70 18201167614906830294 31174 14 18335134250623632444 312423 11 18270976630710284337 3286 77 18115025178006424910 33824 294 18335421291783058424 3421961 26 18261954046418225026 4340502 62 18338519749925719937 5104073 3 18337401457255389097 59755656 520 18268425927053280500 6049 1 17823408306246989469 621550 34 18187076286691520885 6442390 28 18121782991472191588 7364860 26 18413107247542280956 8272917 22 18413394241140711573 9841814 1 18264489494773549506 > <PUBCHEM_SHAPE_MULTIPOLES> 350.81 10.03 3.36 1.15 18.96 0.48 -0.26 0.96 2.25 -6.04 0.83 -0.38 0.21 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 682.362 > <PUBCHEM_SHAPE_VOLUME> 211.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB00582 (Glutaconylcarnitine)
