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Showing structure for T3D0951: Cycloate
14337 -OEChem-09292113143D 35 35 0 0 0 0 0 0 0999 V2000 -2.7748 0.2557 0.1907 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8016 -1.3924 -0.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1235 0.7704 0.3264 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2963 0.5278 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 -0.5423 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 0.1386 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 -0.8537 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1772 -0.1754 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -1.2395 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 2.1307 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0782 -0.2397 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6798 3.0235 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6155 -1.2894 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1202 -1.1143 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 1.4530 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 -1.4775 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 -0.2040 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 0.9525 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 -0.7379 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 -1.6671 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7964 0.0238 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 0.7409 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4095 -0.5143 -2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6880 -1.3896 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 -2.1960 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 2.1331 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 2.5455 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 3.1123 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4341 2.6390 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 4.0288 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -1.5995 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3026 -2.0719 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4400 -0.8291 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4747 -0.3554 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6186 -2.0567 -0.3908 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 11 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14337 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 41 37 32 42 13 9 36 8 38 28 25 34 5 2 43 4 44 6 23 39 35 19 11 7 15 30 20 3 14 40 18 33 21 26 22 16 10 29 31 17 24 27 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.37 10 0.3 11 0.77 13 0.23 2 -0.57 3 -0.66 4 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 14 hydrophobe 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000380100000001 > <PUBCHEM_MMFF94_ENERGY> 17.0952 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10618630 7 18342739606696594702 11543360 7 16226050037186307059 12032990 46 18342458149269063779 14115302 16 17894632586356110362 14252887 29 18130787896956076915 15848700 24 18272365395426359743 15885798 251 18412543215230733763 16752209 62 18263076639432299779 16945 1 18338514123555543776 18186145 218 12973882576786824447 200 152 17748828492606170378 20339313 130 18269559489054950785 20361792 2 18412258467341224581 20645477 70 18195803192802689727 20671657 53 18410291454267056401 20711985 344 18339654321266310873 20871998 22 18272085015323580601 20871999 31 18335143081319226477 21296965 67 18411696599682865793 228727 97 18114481001740130868 23402539 116 18411700950305135558 23402655 69 15646771188940686119 23419403 2 15116967177532458039 23532345 42 18202279225330884643 23557571 272 18343300349480067552 23559900 14 18056758720499599878 23598291 2 17606124979188067754 2748010 2 18268409352563708985 31174 14 17131824370315606338 465052 167 18338806736021340991 4990 188 14201392781369239875 6333272 397 8862944983108727863 6442390 28 17121724024259118113 7164475 11 18188490151417916012 7364860 26 17984985061827259569 77492 1 17823427006724291816 81228 2 18340780234100201729 > <PUBCHEM_SHAPE_MULTIPOLES> 281.11 7.33 2.18 1.13 5.75 2.09 0.01 -5.24 0.77 1.04 0.08 -1.02 -0.03 -0.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 528.816 > <PUBCHEM_SHAPE_VOLUME> 175.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0951: Cycloate
