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Showing structure for BMDB0062648 (Isovaleryl-L-carnitine)
169235 -OEChem-12272215193D 40 39 0 1 0 0 0 0 0999 V2000 -0.1412 -0.0722 -0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 0.4753 1.6414 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0253 3.6078 -0.1840 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7847 2.1164 -1.3876 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -1.8540 -0.0546 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2226 -0.3940 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9961 0.2442 0.7803 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2726 -2.4922 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 -2.5444 1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8298 -2.1329 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 1.7605 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2873 0.5975 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5071 -0.3369 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 0.3483 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 2.5671 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 -1.8078 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3609 -0.0827 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 0.0284 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1136 -0.2397 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 -0.1721 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 -2.0340 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1266 -2.2951 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 -3.5694 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7887 -3.6263 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 -2.2570 1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 -2.2617 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 -3.1200 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0908 -2.2167 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8005 -1.3951 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2164 2.1821 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 1.9684 1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 1.6490 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7427 0.4774 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1087 -0.1126 -1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 -2.1096 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9661 -2.4536 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 -2.0005 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8993 -0.4610 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 0.9848 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3250 -0.5941 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 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 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 18 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 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 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 M CHG 2 3 -1 5 1 M END > <PUBCHEM_COMPOUND_CID> 169235 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 89 95 74 101 76 63 22 108 96 30 98 52 102 106 87 86 61 57 88 29 44 11 67 105 84 79 51 109 65 37 13 49 73 47 42 104 83 107 103 72 110 41 75 12 85 100 48 69 81 90 68 23 28 36 34 14 77 56 94 80 97 18 17 5 43 60 82 21 92 45 20 35 3 71 59 24 99 2 27 38 66 32 54 64 26 55 50 16 4 58 33 9 7 70 39 93 8 91 15 31 78 10 25 19 46 40 6 53 62 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.43 10 0.5 11 -0.11 12 0.06 14 0.66 15 0.91 2 -0.57 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> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 13 16 17 hydrophobe 3 3 4 15 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 0002951300000001 > <PUBCHEM_MMFF94_ENERGY> 50.8811 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.501 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18265050417386349452 12553582 1 18266454296187856611 13931106 250 17401185790957558218 14181834 199 18261950855595257644 14817 1 15623705479610481440 15502722 9 18336826519346552469 16945 1 18336259115264118977 1813 80 18127149484225640878 20339313 130 18338519638309272081 20361792 2 18267021652634961019 20645477 70 18338222860886533375 20671657 1 18411706521104532677 20671657 53 18340486643073632547 20708731 107 18408889559176249373 20711985 344 17614847314372573602 21524375 3 17684075168986693800 2255824 54 18411138064797497739 23402539 116 18047199557554536658 23419403 2 14425375390201126016 23532345 88 18340758330125538743 23557571 272 17978494344362241586 23566358 27 18338248175233832679 23598291 2 18342740711046372501 23598294 1 17832703470052575771 257057 1 18120078490719394210 2748010 2 18124290745540540884 3060560 45 18191864737414112268 314173 41 18338802208666816591 458136 41 18123201357245503865 6049 1 17822005394388162421 6992083 37 17912098144080153345 7364860 26 18411981403058757861 81228 2 17692247435177990512 > <PUBCHEM_SHAPE_MULTIPOLES> 321.39 5.7 3.54 1.23 5.57 1.82 -0.18 -3.04 0.34 -3.82 0.66 0.01 -0.08 -0.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 615.809 > <PUBCHEM_SHAPE_VOLUME> 197.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062648 (Isovaleryl-L-carnitine)
