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Showing structure for LMDB01072 (Isopropyl beta-D-1-thiogalactopyranoside)
656894 -OEChem-03112018453D 33 33 0 1 0 0 0 0 0999 V2000 1.8846 -1.2925 0.7179 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 0.7016 0.2503 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1986 -1.6858 -0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4869 0.6249 1.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -2.8298 -0.4516 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 3.3894 -0.3109 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0616 -0.9356 -0.5015 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2269 0.5318 -0.1066 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8008 -1.5416 0.1237 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9427 1.3020 -0.4286 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4135 -0.6454 -0.1563 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0128 2.7588 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 -0.0384 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4283 -0.3124 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 -0.0271 -1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0116 -1.0188 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0873 0.9718 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9645 -1.6768 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 1.2708 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6122 -0.6823 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 2.8527 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 3.2893 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7338 0.9441 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0462 -2.6123 -0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2807 0.0938 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 -3.1880 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1463 0.4615 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3752 -0.3067 1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8367 -1.2778 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2705 0.4423 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 -1.0297 -1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 0.5730 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9238 2.8999 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 0 0 0 0 4 8 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 6 12 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 656894 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 3 7 8 6 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.46 10 0.28 11 0.51 12 0.28 13 0.23 2 -0.56 24 0.4 25 0.4 26 0.4 3 -0.68 33 0.4 4 -0.68 5 -0.68 6 -0.68 7 0.28 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 3 13 14 15 hydrophobe 6 2 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 000A05FE00000001 > <PUBCHEM_MMFF94_ENERGY> 36.4465 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.844 > <PUBCHEM_SHAPE_FINGERPRINT> 10989021 7 18266737068054396781 11132069 177 18343586213575445746 11680986 33 17904481062572470531 13024252 1 17022901229303401171 14614273 12 18196085551798754293 15490181 7 17908146477561849407 15490181 8 17689982449851610023 15775835 57 18339923706178894466 16945 1 18338800009300033118 18186145 218 17916871193049923386 193761 8 17834673790810854159 19868273 325 18409728473605181812 20510252 161 18342734079379490736 20871998 184 18272084989580248111 21029758 27 18262805188946239627 21524375 3 17541379033773324784 22802520 49 17915471505952205958 2306618 200 18200307711057020976 2334 1 18049443948290608308 23402539 116 18200296814524907502 23419403 2 16042729653082294919 23552423 10 17689151640025737783 23557571 272 18201442514916305780 23559900 14 18200308815633930638 23598294 1 18409165480981688690 2748010 2 18339908416127033877 3071541 250 18194410119616679325 6333449 129 18342731914647602834 7364860 26 17764590210812650293 81228 2 18341058479435474962 90316 7 18336256873576293448 > <PUBCHEM_SHAPE_MULTIPOLES> 283.2 5.45 2.9 0.96 5.37 1.6 -0.03 -0.84 0.62 -1.85 -0.28 0.4 -0.01 -0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 543.595 > <PUBCHEM_SHAPE_VOLUME> 174.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB01072 (Isopropyl beta-D-1-thiogalactopyranoside)
