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Showing structure for BMDB0096038 (Alanyltryptophan)
85362 -OEChem-12242200333D 37 38 0 1 0 0 0 0 0999 V2000 1.0289 2.3307 1.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7678 3.8461 0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0711 -0.4794 -1.4404 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 0.3381 0.1386 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 1.1427 0.3989 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9058 -2.9705 -0.2686 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0219 1.3696 -1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2433 1.5602 -0.5538 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2239 0.9911 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6424 -0.3217 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 -0.2025 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1257 1.8757 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1341 -1.6098 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 2.6919 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4782 -0.5915 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 -1.7928 0.5536 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5595 -1.3113 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8422 -2.7282 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0360 -2.5789 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 -1.5596 1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2396 0.6015 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 2.2961 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 1.8556 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1716 2.9558 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1330 0.1580 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9178 1.5317 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2102 -1.7475 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 -1.9617 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4891 -1.1961 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 -3.7240 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5698 -3.4612 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5911 -0.6831 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7330 -1.3755 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -2.4212 2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0116 -3.7877 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 -2.8632 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 3.0910 2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 37 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 25 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 26 1 0 0 0 0 6 16 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 17 2 0 0 0 0 12 24 1 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 85362 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 47 5 26 39 67 15 55 64 57 44 49 29 13 18 72 66 20 10 40 30 24 2 37 14 58 35 65 68 7 31 19 48 63 54 9 60 46 6 3 71 52 23 12 70 43 16 45 59 8 33 27 34 51 56 50 4 41 25 11 17 28 22 36 38 61 62 69 53 42 32 21 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.65 11 -0.15 12 -0.3 13 -0.15 14 0.66 15 0.57 16 0.33 17 -0.15 18 -0.15 19 -0.15 2 -0.57 24 0.15 25 0.37 26 0.27 27 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 35 0.36 36 0.36 37 0.5 4 -0.73 5 0.03 6 -0.99 7 0.18 8 0.36 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 1 2 14 anion 5 5 9 10 11 12 rings 6 10 11 13 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00014D7200000001 > <PUBCHEM_MMFF94_ENERGY> 29.5045 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.973 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 17677029331077442804 12382932 28 18340761529760233338 12506688 2 18409449159345226114 12553582 1 18410858758784773942 12633257 1 18341905064929368291 13083527 12 17835770334484574130 13140716 1 18336823070514538442 14022347 108 18055097392114594284 14081887 123 18122318222160645162 14178342 30 17548418562902678507 14223421 5 18195247943340378269 14863182 85 17468769936070052255 15209289 33 17907865350867905916 15375462 189 18260842491986857580 16752209 62 17833828266332177860 16945 1 18411134783600687413 17804303 29 18411149030160104583 20344682 10 17476075104347197189 20510252 161 17837761236720581264 20600515 1 18196939864102674988 21421861 104 18192432098340702987 21731516 1 18113614594798080234 22445834 79 18266186213029366551 2255824 54 18046634674527611716 23184049 29 18338795718749088751 23559900 14 18266734860815830989 238078 22 18338813212651961022 3084891 72 17906162963149431605 43471831 8 17760645167381849993 5902787 121 18409164398760745048 7097593 13 18410862091816181755 7364860 26 18126575749593482396 81228 2 17698448728325404304 > <PUBCHEM_SHAPE_MULTIPOLES> 379.04 5.85 4 1.2 0.39 1.04 0.09 -4.4 1.4 1.09 0.56 0.69 0.14 0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 805.308 > <PUBCHEM_SHAPE_VOLUME> 211.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096038 (Alanyltryptophan)
