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Showing structure for CHEM028015: Glycyrol
5320083 -OEChem-03252309483D 45 48 0 0 0 0 0 0 0999 V2000 1.3128 0.9485 0.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5791 -3.0347 -0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3565 1.3327 0.6292 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1418 -2.5487 0.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 -3.3213 -0.6263 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6286 3.1074 0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3726 -0.8105 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9826 -0.3510 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 -1.1378 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 -0.0107 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 -0.2619 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 -2.1903 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7467 -0.5986 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 1.0080 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9465 0.2498 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 -1.9764 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 -2.7838 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9168 -2.5613 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5779 -0.3879 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 2.1652 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5868 0.7926 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3778 0.7602 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8185 2.0121 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7442 2.0808 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 1.7763 1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 3.1874 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3950 2.5539 -2.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7029 -0.3148 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 1.0363 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9181 -3.8524 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0305 -1.3529 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9922 3.1289 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9708 0.0374 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4510 0.6668 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8312 -1.9016 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0852 1.6792 2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 1.2186 2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 2.8332 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2714 2.9357 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 3.4930 -0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9133 4.0633 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7060 1.7140 -2.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2847 3.1509 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6973 3.1664 -2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0841 3.8905 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 10 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 35 1 0 0 0 0 5 18 2 0 0 0 0 6 23 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 17 30 1 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 20 23 2 0 0 0 0 20 32 1 0 0 0 0 21 24 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5320083 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 8 9 4 11 3 10 7 6 5 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.28 10 0.08 12 0.08 13 -0.14 14 0.14 15 0.28 16 0.08 17 -0.15 18 0.81 19 -0.15 2 -0.23 20 -0.15 21 -0.29 22 -0.15 23 0.08 24 -0.28 25 0.28 26 0.14 27 0.14 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 4 -0.53 45 0.45 5 -0.57 6 -0.53 7 0.05 8 0.09 9 -0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 3 24 26 27 hydrophobe 5 1 8 9 11 14 rings 6 11 14 19 20 22 23 rings 6 2 7 8 9 12 18 rings 6 7 10 12 13 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 10 > <PUBCHEM_CONFORMER_ID> 00512D9300000002 > <PUBCHEM_MMFF94_ENERGY> 84.1444 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.981 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17258780845980095818 10498660 4 18341620338519859568 10675989 125 18049437037873384665 1100329 8 17693954994274485522 11370993 70 18410009914459660845 11578080 2 17967812691677186582 11961588 58 18187348923426856557 12107183 9 18116982317911031922 12403259 415 18410301336733467004 12422481 6 17530682091552971532 12769317 202 18341041935079240232 13103583 49 10953742132586709941 13140716 1 17981066118838637122 13540713 4 18336279963426341923 14713325 29 18261958552587959459 14790565 3 18265339593708900820 14848178 96 18338510829558597517 14950920 106 12035744063539484365 15196674 1 18341056319251658202 16087824 20 18267304413179355119 17980427 23 17240768444724618940 18608769 82 18337672023120779195 20715895 44 18191859033760839745 21033648 144 18411140195375700437 21033648 29 17169278031773852541 21267235 1 18197231440752898578 21279426 13 18341339916227108518 21859007 373 18188193305371055148 22182313 1 18339663182026727911 22393880 68 18412554210289262374 23559900 14 18270683048162958242 2838139 119 18188197698774108173 335352 9 18339081485078928734 350125 39 18268435818309988027 376196 1 18337388249455967323 5104073 3 18408891758437194418 5283173 99 18410290337016663089 5486654 36 9367077678725133111 59755656 215 18338802204714026550 9981440 41 18337111288716732330 > <PUBCHEM_SHAPE_MULTIPOLES> 520.43 11.84 4.1 1.05 1.46 0.79 0.02 -10.32 3.22 -0.62 0.53 -1.29 -0.65 1.71 > <PUBCHEM_SHAPE_SELFOVERLAP> 1159.933 > <PUBCHEM_SHAPE_VOLUME> 278.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028015: Glycyrol
