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Showing structure for CHEM030628: Romucosine B
85152934 -OEChem-03242305323D 43 46 0 1 0 0 0 0 0999 V2000 -1.4565 -4.4111 0.1719 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6210 0.1180 0.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 0.7457 0.6519 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6981 -2.5361 0.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7780 -1.1669 -0.2535 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 -0.7894 -0.3007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 0.0746 0.0551 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0122 -0.6396 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 1.2988 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 -2.0447 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 0.1439 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1829 -2.0471 -0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1722 -2.8518 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 2.1987 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 1.6219 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4177 -0.5294 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -2.6806 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4798 -1.9252 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8068 -0.4605 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2271 3.5895 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0990 2.4915 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 4.4256 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 3.8780 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2490 0.3399 -0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2362 1.1561 1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5206 0.4205 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0449 0.9911 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 1.8565 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 -2.6348 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 -1.7969 -1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -3.1151 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9814 -3.7755 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1299 4.0266 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0038 2.1453 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 5.5029 -0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7597 4.5305 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 -3.4989 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0999 1.0090 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6206 -0.6025 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5615 0.8109 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 2.1261 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8545 1.2657 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6807 0.4353 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 18 1 0 0 0 0 4 37 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 85152934 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 10 -0.14 12 0.3 13 0.14 14 -0.14 16 0.08 17 0.18 18 0.08 19 0.78 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.28 3 -0.43 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 4 -0.53 5 -0.57 6 -0.66 7 0.44 8 -0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 4 donor 1 5 acceptor 6 14 15 20 21 22 23 rings 6 6 7 8 10 12 13 rings 6 7 8 9 11 14 15 rings 6 8 10 11 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 9 > <PUBCHEM_CONFORMER_ID> 051354A600000001 > <PUBCHEM_MMFF94_ENERGY> 86.8699 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.618 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17545340578969733916 10319926 262 18268128900659374362 10411042 1 18266466579631085110 10670039 82 18336561460563484100 10675989 125 17758377601423866085 10693767 8 14746626712408220110 10906281 52 18339374019047962509 10930396 42 17763134333364727384 10967382 1 18410299103276665471 1100329 8 18337675342565723761 11115154 58 17702640239361763029 11578080 2 17052981522608729819 12173636 292 18121783815852952085 12403259 226 18343301457787254306 12553582 1 18266761218739729469 12788726 201 18266731394655761041 13004483 165 18337659901916026450 13140716 1 18194406812349384729 138480 1 16031831886147981650 140371 6 18338806705143498093 14081887 123 18340194263522747168 14178342 30 18263646173818434176 14223421 5 18269558252014731182 14790565 3 18338528421787320729 14955137 171 18264227931391732987 15042514 8 18408885161393794266 15420108 30 15891695444639949274 16728300 4 16246264807338944944 16945 1 18338532875382738607 19591789 44 17401215469276304685 20510252 161 18270399378083270352 20600515 1 18199762490470478473 20775438 99 17119125221843556703 21033648 29 17702094970886638882 22113638 7 18339359777020363487 2334 1 17978237384768595655 23366157 5 17322104980386802996 23402539 116 18341040882770009398 23558518 356 17973176023503263107 23559900 14 18341896312260759382 238 59 16023083115308180637 266924 87 18121771734568708965 2748010 2 18120951507172982055 283562 15 18340480050525673665 3091708 16 9132157080606492528 3178227 256 18335712684873490683 3380486 145 18337399351998876499 34934 24 18409158913797689003 350125 39 17906177247867370483 59554788 191 18122338248902069071 6004065 56 18198605817787208797 7364860 26 17761777668563768825 81228 2 18189066303984968280 9709674 26 18198909106586609950 9777508 108 18267582399565688728 > <PUBCHEM_SHAPE_MULTIPOLES> 487.9 6.84 5.67 0.83 7.03 1.54 -0.05 -0.52 0.88 -3.65 0.09 0.16 0.12 0.6 > <PUBCHEM_SHAPE_SELFOVERLAP> 1068.743 > <PUBCHEM_SHAPE_VOLUME> 264.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030628: Romucosine B
