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Showing structure for BMDB0109749 (Phenyl beta-D-glucopyranoside)
65080 -OEChem-12282222423D 34 35 0 1 0 0 0 0 0999 V2000 0.4241 0.5970 -0.3344 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9348 -1.5336 -0.3851 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 1.2324 0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8486 -1.3565 -0.4228 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 -2.8421 0.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2669 3.3017 0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8182 -0.8868 0.2275 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8431 0.5865 -0.1800 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5254 -1.5647 -0.2263 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5434 1.2847 0.2271 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2991 -0.7359 0.1558 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4959 2.7253 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0533 -0.7500 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5099 -0.5907 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8129 -0.2974 -1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7387 0.0270 1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0416 0.3205 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5044 0.4827 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 -0.9975 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 0.6623 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -1.7435 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 1.3008 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -0.7225 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5446 2.7724 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 3.3253 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7376 -1.0719 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8108 1.1766 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -2.7050 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 2.7561 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -0.9553 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 -0.4212 -2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1012 0.1496 2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 0.6754 -1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4616 0.9628 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 26 1 0 0 0 0 3 8 1 0 0 0 0 3 27 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 28 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 65080 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 74 49 40 13 78 7 22 67 11 77 53 39 71 42 26 75 69 56 37 18 24 46 60 52 57 63 43 9 8 19 58 25 41 59 47 33 29 73 50 31 14 51 28 16 54 65 72 12 2 44 68 55 21 48 66 35 3 6 64 70 30 10 38 45 36 76 15 20 32 4 27 5 61 17 34 23 62 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.56 10 0.28 11 0.56 12 0.28 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.68 26 0.4 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.36 5 -0.68 6 -0.68 7 0.28 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 6 1 7 8 9 10 11 rings 6 13 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 0000FE3800000001 > <PUBCHEM_MMFF94_ENERGY> 57.2771 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.959 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17749111097570957451 104564 63 18124600786234116884 10980938 120 18410008840554365038 11471102 20 18410008836185421358 11640471 11 17775297083603905073 116883 192 18198345044241771300 12236239 1 17775565326065944783 12654215 9 18261105262381052798 13134695 92 18410005516360382988 13140716 1 18193555794639399536 14790565 3 18193003831777570700 15219456 202 18114181938808980947 15653759 3 17240483619794320011 16945 1 18409728473636947278 1813 80 17770797714282678710 18186145 218 18341620346951707494 18219364 16 18261671584005192061 18785283 64 18043263537628414293 19049666 15 17678449775852159055 200 152 18201150053529647511 20645476 183 17988917912357421423 20645477 70 18341045237835355078 20671657 1 18341333408908491197 20681677 76 18261393416385557475 21041028 32 18192994820381282337 21524375 3 18122625230016102094 21639500 275 18339352080423151141 22094290 62 18340769342041909713 22289505 5 18263350400843082061 22854114 111 18411141354958600891 23175994 123 18263089833561368095 23184049 59 18341896285588797623 23559900 14 16806166532017950451 23598291 2 18059847372757216727 25 1 18334857242286510134 2748010 2 18337940191803425796 3472631 163 15769781230410730153 350125 39 17977109285701555355 474 4 18339921627303862297 602551 16 16154002334304847883 74978 22 18341332300812164551 77492 1 17703788107145141487 7832392 63 18270678783122939126 81228 2 17903921058850452768 84936 182 17771902993808758184 9971528 1 18273210885571658452 9981440 41 17264668696302020824 > <PUBCHEM_SHAPE_MULTIPOLES> 335.22 7.7 2.57 1 3.58 1.32 -0.03 0.13 -0.24 -2.55 -0.05 1.06 -0.05 0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 700.036 > <PUBCHEM_SHAPE_VOLUME> 187.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0109749 (Phenyl beta-D-glucopyranoside)
