PC-Compound ::= { id { id cid 2950 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18 }, aid2 { 9, 10, 11, 25, 12, 26, 7, 9, 11, 8, 9, 12, 10, 13, 10, 14, 15, 16, 17, 19, 18, 20, 17, 21, 18, 22, 23, 24 }, order { double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, conformers { { x { { -4, 10, -4 }, { 1, 10, -4 }, { -25612, 10, -4 }, { 25603, 10, -4 }, { -1273, 10, -3 }, { 12731, 10, -4 }, { -1273, 10, -3 }, { 12732, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -24865, 10, -4 }, { 24867, 10, -4 }, { -24865, 10, -4 }, { 24868, 10, -4 }, { -36935, 10, -4 }, { 36936, 10, -4 }, { -36935, 10, -4 }, { 36937, 10, -4 }, { -25134, 10, -4 }, { 25138, 10, -4 }, { -46449, 10, -4 }, { 46397, 10, -4 }, { -46345, 10, -4 }, { 46348, 10, -4 }, { -34935, 10, -4 }, { 16748, 10, -4 } }, y { { -23654, 10, -4 }, { 29787, 10, -4 }, { -24514, 10, -4 }, { -24516, 10, -4 }, { -3917, 10, -4 }, { -3919, 10, -4 }, { 10047, 10, -4 }, { 10045, 10, -4 }, { -1141, 10, -3 }, { 1754, 10, -3 }, { -10899, 10, -4 }, { -10902, 10, -4 }, { 17029, 10, -4 }, { 17028, 10, -4 }, { -3901, 10, -4 }, { -3905, 10, -4 }, { 10032, 10, -4 }, { 1003, 10, -3 }, { 27893, 10, -4 }, { 27891, 10, -4 }, { -9159, 10, -4 }, { -9254, 10, -4 }, { 15458, 10, -4 }, { 15454, 10, -4 }, { -27279, 10, -4 }, { -28445, 10, -4 } }, z { { -1, 10, -3 }, { -17, 10, -4 }, { 9, 10, -4 }, { -12, 10, -4 }, { 4, 10, -4 }, { 5, 10, -4 }, { 4, 10, -4 }, { 9, 10, -4 }, { 7, 10, -4 }, { 3, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { 11, 10, -4 }, { -1, 10, -4 }, { -4, 10, -4 }, { -7, 10, -4 }, { 2, 10, -4 }, { -5, 10, -4 }, { 15, 10, -4 }, { -3, 10, -4 }, { -12, 10, -4 }, { -11, 10, -4 }, { 1, 10, -4 }, { 9, 10, -4 }, { 0, 10, 0 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000B8600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 57352, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35562, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 15744444492888268992", "10608611 8 18410853261105211552", "10616163 171 18411703226580117750", "10863032 1 18413388739213609481", "10967382 1 18410856538164953095", "11132069 177 18410849971244561584", "11471102 20 18410569574267667012", "12382932 28 18412262843712562560", "13132413 78 18412265072758599109", "13140716 1 18410573942207085842", "13221675 6 18410573989446424930", "13897977 150 18411134723202197685", "15196674 1 18410573989446509381", "15442244 35 18194682570951600970", "15536298 74 18343019978256911948", "16945 1 18410855455833376388", "18186145 218 18341618066292307884", "193761 8 17834113039590524964", "19591789 44 18410858758663525827", "200 152 18059564811549340829", "20510252 161 18271807865426708841", "21267235 1 18410583880756432418", "21501502 16 18410573993746686470", "221490 88 18336836389250126386", "2334 1 18410855490192932869", "23402539 116 18342448270896848870", "23463225 33 18409449167682018076", "23559900 14 18342174419930258486", "238 59 16020813766374292181", "2748010 2 18411136939399878852", "3312278 4 18411984684361005024", "335352 9 18050285860358865461", "34934 24 18410847763546767362", "5104073 3 18410855460138725282", "528886 8 18411695482716913008", "53812653 166 18342735256068959752", "69090 78 18412541003359467063", "7364860 26 18342176618600268070", "7832392 63 18412262847938821503", "84936 31 15839866188318008454", "8809292 202 18334017206733879107", "9709674 26 18412267233164241086" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34695, 10, -2 }, { 624, 10, -2 }, { 273, 10, -2 }, { 6, 10, -1 }, { 0, 10, 0 }, { 19, 10, -2 }, { 0, 10, 0 }, { 19, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 79133, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1777, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "26", "1 -0.57", "10 0.4", "11 0.08", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.45", "26 0.45", "3 -0.53", "4 -0.53", "5 0.09", "6 0.09", "7 0.09", "8 0.09", "9 0.4" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 0, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "6 5 6 7 8 9 10 rings", "6 5 7 11 13 15 17 rings", "6 6 8 12 14 16 18 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 14 } }