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Fig. 8 | Journal of Cheminformatics

Fig. 8

From: PubChem atom environments

Fig. 8

Examples for atom types (r = 0) unique to PubChem Substance. a Hydrogen singletons; i uncharged, octavalent and di-coordinated hydrogen with six implicit hydrogen atoms (SID 136120614); ii uncharged, dodeca-valent and dodeca-coordinated hydrogen with no implicit hydrogen atoms (SID 138472568); iii uncharged, hexa-valent and tetra-coordinated hydrogen with two implicit hydrogen atoms (SID 137447009). b Halogen singletons; i uncharged, hexa-valent and hexa-coordinated fluorine with no implicit hydrogen atoms (SID 35048788), ii uncharged, hexadeca-valent and hexadeca-coordinated chlorine with no implicit hydrogen atoms (SID 7802012), iii hexa-valent and penta-coordinated bromine with no implicit hydrogen atoms and a charge of −1 (SID 16021530); iv uncharged, ennea-valent and ennea-coordinated iodine without implicit hydrogen atoms (SID 142144341). c Noble gas singletons; i uncharged, tri-valent and di-coordinated helium with no implicit hydrogen atoms (SID 141317149), ii uncharged, tetra-valent and di-coordinated neon with no implicit hydrogen atoms (SID 140017906), iii uncharged, penta-valent and penta-coordinated argon with no implicit hydrogen atoms (SID 138071622), iv uncharged, mono-valent and hen-coordinated krypton with no implicit hydrogen atoms (SID 140411176), v dodeca-valent and hexa-coordinated xenon with no implicit hydrogen atoms and a charge of −4 (SID 135041562), vi uncharged, tetra-valent and di-coordinated radon with no implicit hydrogen atoms (SID 140679519). d Carbon singletons, i ennea-valent and tetra-coordinated carbon with no implicit hydrogen atoms and a charge of +16 (SID 142885273), ii tetra-valent and tri-coordinated carbon with no implicit hydrogen atoms and a charge of +96 (SID 142278854), iii tri-valent and hen-coordinated carbon with no implicit hydrogen atoms and a charge of −39 (SID 139340022), iv dodeca-valent and hexa-coordinated carbon with two implicit hydrogen atoms (SID 142657677). Bonding scenarios are replicated as encountered in the respective deposited structures.

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