PC-Compounds ::= { { id { id cid 5918804 }, 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 }, element { o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20 }, aid2 { 19, 21, 30, 21, 8, 8, 7, 9, 26, 10, 15, 13, 14, 12, 16, 12, 19, 21, 22, 17, 23, 18, 24, 17, 18, 20, 25, 27, 28, 20, 29 }, order { double, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 6, right 10, rtop 16, rbottom 12, parity opposite, type planar } }, 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 }, conformers { { x { { -53099, 10, -4 }, { -59099, 10, -4 }, { -50054, 10, -4 }, { 6767, 10, -3 }, { 62424, 10, -4 }, { 5479, 10, -4 }, { -3827, 10, -4 }, { 59231, 10, -4 }, { 18906, 10, -4 }, { -15593, 10, -4 }, { -39299, 10, -4 }, { -27051, 10, -4 }, { 28526, 10, -4 }, { 2275, 10, -3 }, { 45651, 10, -4 }, { -18286, 10, -4 }, { 41866, 10, -4 }, { 36091, 10, -4 }, { -4193, 10, -3 }, { -30503, 10, -4 }, { -4985, 10, -3 }, { -24885, 10, -4 }, { 2571, 10, -3 }, { 15577, 10, -4 }, { -10468, 10, -4 }, { 3618, 10, -4 }, { 49038, 10, -4 }, { 38676, 10, -4 }, { -32375, 10, -4 }, { -66357, 10, -4 } }, y { { 14641, 10, -4 }, { -10408, 10, -4 }, { -2358, 10, -3 }, { 4648, 10, -4 }, { -16481, 10, -4 }, { 7198, 10, -4 }, { -2511, 10, -4 }, { -4636, 10, -4 }, { 4242, 10, -4 }, { 1736, 10, -4 }, { -3529, 10, -4 }, { -7673, 10, -4 }, { 14385, 10, -4 }, { -8867, 10, -4 }, { -1647, 10, -4 }, { 15881, 10, -4 }, { 11448, 10, -4 }, { -11806, 10, -4 }, { 10666, 10, -4 }, { 20011, 10, -4 }, { -13718, 10, -4 }, { -18029, 10, -4 }, { 24634, 10, -4 }, { -1703, 10, -3 }, { 23371, 10, -4 }, { 16203, 10, -4 }, { 19614, 10, -4 }, { -22118, 10, -4 }, { 30384, 10, -4 }, { -16991, 10, -4 } }, z { { -6683, 10, -4 }, { -9673, 10, -4 }, { 6689, 10, -4 }, { -3923, 10, -4 }, { -6741, 10, -4 }, { 7266, 10, -4 }, { 7181, 10, -4 }, { -4103, 10, -4 }, { 4427, 10, -4 }, { 3827, 10, -4 }, { -19, 10, -3 }, { 3232, 10, -4 }, { 4558, 10, -4 }, { 1449, 10, -4 }, { -1229, 10, -4 }, { 469, 10, -4 }, { 1735, 10, -4 }, { -1373, 10, -4 }, { -354, 10, -3 }, { -2946, 10, -4 }, { -431, 10, -4 }, { 5679, 10, -4 }, { 6847, 10, -4 }, { 1243, 10, -4 }, { 363, 10, -4 }, { 1153, 10, -3 }, { 1936, 10, -4 }, { -3641, 10, -4 }, { -5498, 10, -4 }, { -10152, 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 "005A505400000001" }, { 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 { 728026, 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 { 55972, 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 { "10595046 47 18334296453123618876", "11089746 13 14129059248730872126", "11315181 36 18131071528038090177", "11524674 6 16415479372355650495", "12107183 9 17542498340947222496", "12166972 35 18114186362620476220", "12236239 1 17821727226245989218", "12616971 3 14620790526648388696", "13167823 11 18412260631725296658", "13288520 33 18413388752852813901", "13668630 136 17346601880536953710", "14251718 22 18408605864086380060", "14350574 20 18343303686474282864", "14528608 73 18186523215684697180", "15183329 4 18260547775926842330", "15196674 1 18410572898604177937", "15348495 7 9006763286028479374", "15788980 27 17703785916558774836", "15961568 22 17677612132781805812", "17844677 252 18341618135054404945", "1813 80 14620798214687386544", "18681886 176 18412541038057010704", "18927931 339 18334018306994631899", "19489759 90 17967813851381295427", "200 152 17918274242500470248", "20645477 70 18202286892459509182", "21054139 6 18040151842428163138", "21150785 3 16950285147630130538", "21267235 1 18334860563219266235", "21623969 137 17418098719434287606", "21709351 56 18334572451515952148", "221357 26 18412259545140983264", "22393880 68 18335978679859397946", "2297311 6 18409731777068126129", "23402539 116 18260545619299313253", "23522609 53 17985016848685532617", "23557571 272 18411704283353030141", "23559900 14 18411974775972017937", "29717793 49 17704076162233360764", "3004659 81 18408601453249964752", "335352 9 18408880742853355925", "3545911 37 18335138665934759241", "4073 2 18187370930137973490", "4214541 1 18410573972614936345", "5104073 3 18413666902870892625", "542803 24 16370725920120188608", "59755656 215 18408884018705763518", "59755656 520 16153714202144769769", "7062679 117 18334858324950467683", "7495541 125 17917990615834899632", "77779 3 18410572877197874273" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38788, 10, -2 }, { 1645, 10, -2 }, { 191, 10, -2 }, { 77, 10, -2 }, { 929, 10, -2 }, { 6, 10, -2 }, { 0, 10, 0 }, { 463, 10, -2 }, { 401, 10, -2 }, { -171, 10, -2 }, { 3, 10, -2 }, { -18, 10, -2 }, { 4, 10, -2 }, { 92, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 83832, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2116, 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, 4, 2, 3 } } } } }, 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 { "30", "1 -0.57", "10 0.42", "11 0.03", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.13", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.54", "2 -0.65", "20 -0.14", "21 0.71", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.5", "4 -0.52", "5 -0.52", "6 -0.46", "7 -0.49", "8 0.91", "9 0.1" } }, { 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 { 4, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "3 2 3 21 anion", "6 10 11 12 16 19 20 rings", "6 9 13 14 15 17 18 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }