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Showing structure for CHEM006411: 3-(L-MENTHOXY)-2-METHYLPROPANE-1,2-DIOL
9834711 -OEChem-10091915593D 45 45 0 1 0 0 0 0 0999 V2000 0.6962 -0.0913 0.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9721 1.3958 -0.3538 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 -1.2778 -1.2906 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6161 -0.7803 0.4593 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6036 0.1428 -0.2383 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0467 -0.4634 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3878 1.9279 -0.5023 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9594 1.6184 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3929 1.0106 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2934 -2.2555 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7289 3.3958 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 -3.1518 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 -2.5725 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6753 0.7062 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0597 0.4924 0.2775 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5863 -0.9379 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0442 0.8406 1.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5433 -0.6025 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 -0.0463 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7807 -1.0514 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1954 -0.6841 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 1.7457 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3139 2.2748 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8163 1.9033 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4035 1.2000 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4130 1.2346 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 -2.4645 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 4.0531 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7406 3.6240 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6779 3.6415 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2534 -3.1606 0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8776 -4.1876 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2756 -2.8518 2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3846 -2.4635 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1088 -3.6250 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -1.9989 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 0.4853 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4790 1.7759 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 -1.6655 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 -1.0219 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0534 0.7797 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3909 0.1731 2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7078 1.8722 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0205 1.1577 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9499 -2.1866 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 44 1 0 0 0 0 3 16 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9834711 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 26 35 16 31 20 27 19 13 10 29 12 24 17 30 23 8 22 33 28 18 21 7 34 25 11 5 9 3 32 15 6 2 14 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.56 14 0.28 15 0.28 16 0.28 2 -0.68 3 -0.68 44 0.4 45 0.4 5 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 3 10 12 13 hydrophobe 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 1 > <PUBCHEM_CONFORMER_ID> 009610D700000001 > <PUBCHEM_MMFF94_ENERGY> 44.6239 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.526 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18130216177027551136 10608611 8 18341609321976542856 10616163 171 18338239374772087678 10922523 26 18342178877536710038 11322862 65 18410293588428076271 11357001 24 18262236733018935475 11680986 33 17834388300561831329 12173636 292 18337383847124837333 12500047 106 18341324514210497632 12553582 1 17762341718060986190 12592029 89 18119534236943313587 12788726 201 18188205536862362179 12932764 1 17702948174829688542 13140716 1 18120371214358034033 13464514 151 17550110260178742053 14178342 30 18261660550360894122 15042514 8 18335144236881914811 15669948 3 18336259145434365456 16752209 62 18335410241037986033 16945 1 18333452053847122801 18186145 218 18129098918310175360 19049666 15 18272931583716524504 20442098 301 18338795727634480798 20510252 161 18413108342664483345 20524608 308 18411135818582206555 20645476 183 17895206445404942694 20645477 56 18412823594658890456 20645477 70 17060342899196541980 20871998 184 18269843167234093191 21524375 3 18196082253680641317 21665056 4 18262799553828029379 21731228 192 18266743489405128865 23402539 116 18342167917307672103 23419403 2 15120941976882280911 23557571 272 18339647857688501596 23559900 14 18413388735625621364 23598291 2 17676784131378527076 2748010 2 18193000322614268125 3071541 12 17546445575270434741 3084891 72 17982163427327726312 3091708 16 9344958743358878129 43471831 8 18117554033850388923 58051976 378 18338232795066767644 6049 1 18059580251687777120 6138700 20 17547293302925559246 633830 44 18056189177112555141 69090 78 18341608205205580319 7364860 26 17548691881720559325 74978 22 18335984194840180864 7615 1 17604132831537872744 81228 2 18337098090192001593 84936 182 17550093767504689425 9709674 26 18341896298832668662 > <PUBCHEM_SHAPE_MULTIPOLES> 332.24 6.88 3.47 1.09 6.55 0.55 -0.12 -1.64 -0.1 -3.92 0.14 0.58 0.38 0.84 > <PUBCHEM_SHAPE_SELFOVERLAP> 648.122 > <PUBCHEM_SHAPE_VOLUME> 200.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM006411: 3-(L-MENTHOXY)-2-METHYLPROPANE-1,2-DIOL
