PC-Compounds ::= { { id { id cid 9142 }, 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, 27, 28, 29, 30, 31, 32 }, element { c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20 }, aid2 { 4, 6, 7, 3, 5, 8, 4, 9, 11, 6, 10, 12, 13, 14, 15, 16, 17, 21, 18, 22, 19, 23, 20, 24, 20, 25, 19, 26, 18, 27, 17, 28, 29, 30, 31, 32 }, order { single, single, double, single, single, double, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, 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, 27, 28, 29, 30, 31, 32 }, conformers { { x { { -1419, 10, -3 }, { 1419, 10, -3 }, { 716, 10, -3 }, { -716, 10, -3 }, { 7159, 10, -4 }, { -716, 10, -3 }, { -2849, 10, -3 }, { 28491, 10, -4 }, { 14911, 10, -4 }, { 1491, 10, -3 }, { -1491, 10, -3 }, { -14911, 10, -4 }, { -35596, 10, -4 }, { -35595, 10, -4 }, { 35596, 10, -4 }, { 35596, 10, -4 }, { 28838, 10, -4 }, { 28837, 10, -4 }, { -28837, 10, -4 }, { -28839, 10, -4 }, { 1025, 10, -3 }, { 10249, 10, -4 }, { -10249, 10, -4 }, { -1025, 10, -3 }, { -46474, 10, -4 }, { -46474, 10, -4 }, { 46475, 10, -4 }, { 46476, 10, -4 }, { 34361, 10, -4 }, { 3436, 10, -3 }, { -3436, 10, -3 }, { -34363, 10, -4 } }, y { { 0, 10, 0 }, { 0, 10, 0 }, { 12339, 10, -4 }, { 1234, 10, -3 }, { -1234, 10, -3 }, { -1234, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 24215, 10, -4 }, { -24216, 10, -4 }, { 24215, 10, -4 }, { -24216, 10, -4 }, { -12015, 10, -4 }, { 12018, 10, -4 }, { -12016, 10, -4 }, { 12016, 10, -4 }, { 24085, 10, -4 }, { -24085, 10, -4 }, { 24086, 10, -4 }, { -24086, 10, -4 }, { 34031, 10, -4 }, { -34032, 10, -4 }, { 34031, 10, -4 }, { -34033, 10, -4 }, { -12106, 10, -4 }, { 12109, 10, -4 }, { -12107, 10, -4 }, { 12106, 10, -4 }, { 33435, 10, -4 }, { -33436, 10, -4 }, { 33437, 10, -4 }, { -33436, 10, -4 } }, z { { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { 4, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { 3, 10, -4 }, { 4, 10, -4 }, { -5, 10, -4 }, { 1, 10, -4 }, { 6, 10, -4 }, { -1, 10, -4 }, { -4, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { 5, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000023B600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 793565, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25521, 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 15816782797324791431", "10608611 8 18410854360616553506", "10616163 171 18339082695505097998", "10693767 8 17191761811731860279", "10863032 1 18411981360035095397", "10967382 1 18338517550754842532", "1100329 8 18194682553460326688", "11578080 2 17273957194734842075", "11680986 33 18410856538164966120", "12553582 1 18410859862469698671", "13140716 1 18410855498782867851", "14178342 30 18338784663835870880", "14223421 5 18410856593999527946", "14790565 3 17327478311514709765", "15196674 1 18410855460128161793", "15375462 6 18338799038626920255", "15442244 35 18338515244594833458", "15536298 74 18342457041135606020", "16945 1 18410856563934756870", "17492 89 18410011048115561267", "193761 8 18410856563934756871", "19591789 44 18410578378903144355", "20028762 73 16759456361824675310", "20510252 161 18054795253966196704", "20905425 154 18341900743817618118", "21267235 1 18410582781245064486", "21421861 104 18260826016197249610", "21501502 16 18410575088958046212", "221490 88 18409456881707227258", "23184049 29 18411420600578292182", "2334 1 17978229696529170438", "23366157 5 18113618989219335638", "23463225 33 18409729607545093724", "23558518 356 18260832622088766553", "23559900 14 18341607097388978024", "238 59 17105053267945267613", "2748010 2 18050567644562645533", "335352 9 18266741277074653630", "350125 39 18410017636568058041", "43471831 8 18264765648248532266", "5104073 3 18410856559639790544", "589210 1 18410575084663078912", "7097593 13 17970893471792713594", "7364860 26 18412826884898744320", "74978 22 18338797810255659020", "7832392 63 18339359648018434914", "8809292 202 18335706005133637179", "9709674 26 18412266120720245158", "9981440 41 18046624779339888456" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41159, 10, -2 }, { 637, 10, -2 }, { 354, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 969661, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1847, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 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 "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "24", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "20 -0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "30 0.15", "31 0.15", "32 0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 0, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "6 1 2 3 4 5 6 rings", "6 1 4 7 11 14 19 rings", "6 1 6 7 12 13 20 rings", "6 2 3 8 9 16 17 rings", "6 2 5 8 10 15 18 rings" } } }, count { heavy-atom 20, 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 1 } } }