PC-Compounds ::= { { id { id cid 19631406 }, 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, 33, 34 }, element { br, s, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 23, 23, 24 }, aid2 { 22, 11, 21, 10, 12, 9, 10, 11, 11, 12, 26, 10, 12, 13, 15, 16, 14, 25, 19, 20, 17, 27, 18, 28, 21, 29, 21, 30, 22, 31, 23, 32, 24, 24, 33, 34 }, order { single, double, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 8, ltop 10, lbottom 12, right 13, rtop 14, rbottom 25, parity same, 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, 31, 32, 33, 34 }, conformers { { x { { 45251, 10, -4 }, { -3395, 10, -3 }, { -49331, 10, -4 }, { 4327, 10, -4 }, { 12696, 10, -4 }, { -13479, 10, -4 }, { -8591, 10, -4 }, { 9541, 10, -4 }, { -22764, 10, -4 }, { 129, 10, -4 }, { -18226, 10, -4 }, { 5067, 10, -4 }, { 227, 10, -2 }, { 29308, 10, -4 }, { -2162, 10, -3 }, { -32881, 10, -4 }, { -30595, 10, -4 }, { -41854, 10, -4 }, { 33367, 10, -4 }, { 31657, 10, -4 }, { -40711, 10, -4 }, { 39773, 10, -4 }, { 38064, 10, -4 }, { 42122, 10, -4 }, { 29708, 10, -4 }, { -12045, 10, -4 }, { -1387, 10, -3 }, { -33771, 10, -4 }, { -29725, 10, -4 }, { -49694, 10, -4 }, { 31531, 10, -4 }, { 28558, 10, -4 }, { 3989, 10, -3 }, { 47096, 10, -4 } }, y { { -26939, 10, -4 }, { 27244, 10, -4 }, { -3339, 10, -3 }, { -5605, 10, -4 }, { 40875, 10, -4 }, { 9189, 10, -4 }, { 32432, 10, -4 }, { 17273, 10, -4 }, { -1839, 10, -4 }, { 5753, 10, -4 }, { 22384, 10, -4 }, { 31266, 10, -4 }, { 14934, 10, -4 }, { 2229, 10, -4 }, { -12454, 10, -4 }, { -188, 10, -3 }, { -23114, 10, -4 }, { -1254, 10, -3 }, { -4923, 10, -4 }, { -292, 10, -3 }, { -23156, 10, -4 }, { -17223, 10, -4 }, { -15221, 10, -4 }, { -22372, 10, -4 }, { 23267, 10, -4 }, { 41889, 10, -4 }, { -12527, 10, -4 }, { 6147, 10, -4 }, { -3137, 10, -3 }, { -12609, 10, -4 }, { -902, 10, -4 }, { 2531, 10, -4 }, { -19231, 10, -4 }, { -31945, 10, -4 } }, z { { 21888, 10, -4 }, { 7015, 10, -4 }, { -1554, 10, -4 }, { -3175, 10, -4 }, { 783, 10, -4 }, { 953, 10, -4 }, { 2753, 10, -4 }, { -508, 10, -4 }, { 303, 10, -4 }, { -924, 10, -4 }, { 3201, 10, -4 }, { 982, 10, -4 }, { -1635, 10, -4 }, { -3156, 10, -4 }, { 9277, 10, -4 }, { -93, 10, -2 }, { 8649, 10, -4 }, { -9928, 10, -4 }, { 8111, 10, -4 }, { -15904, 10, -4 }, { -953, 10, -4 }, { 6629, 10, -4 }, { -17387, 10, -4 }, { -612, 10, -3 }, { -1384, 10, -4 }, { 4156, 10, -4 }, { 16899, 10, -4 }, { -16575, 10, -4 }, { 15651, 10, -4 }, { -17444, 10, -4 }, { 18057, 10, -4 }, { -24789, 10, -4 }, { -27313, 10, -4 }, { -745, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "012B8D2E00000001" }, { 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 { 917004, 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 { 40597, 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 { "1100329 8 18340209583793151713", "11578080 2 17059765732907048849", "12363563 72 18411987965842756238", "12422481 6 17844835641058595411", "12553582 1 18337967722074444114", "12788726 201 18048047276729619416", "12990986 174 18338796715450702098", "13140716 1 18341894043890643616", "13533116 47 17983305017346375715", "13911987 19 17255131562945812509", "14790565 3 17691980258274859537", "14848160 33 18339640156448409583", "14848178 96 8358274630427371023", "14863182 85 17616539892112216757", "14866123 147 18267586810892383371", "15003188 105 18190174779547510410", "15042514 8 18267873770052006145", "15342816 4 18408889533939254262", "15420108 30 17408813120980285793", "17492 89 18341897441156890831", "18186145 218 11241971469129339382", "19591789 44 17186731515284100285", "20600515 1 18269826519993965376", "20645477 70 18124033700474856223", "20775530 9 18334301984529851966", "21033648 29 17131260273411095346", "21452121 199 18410292527908841892", "21478907 32 18411703210117361481", "21703447 108 18270111456445057449", "23184049 29 18410577292429574668", "23366157 5 18261398909280120052", "23557571 272 17986952947354515726", "23559900 14 18338507642471161945", "25222932 49 17551518068975617615", "312425 83 16443059495782420958", "3421961 26 18197217155643627625", "4017518 198 16605450465777952594", "463206 1 18260824925286885299", "5104073 3 18343862203815752992", "5309563 4 18052546757251153231", "58807428 26 17404310598566695736", "613672 6 18342446032855540670", "633830 44 11891321058793094651", "6433294 58 17761493990459473427", "6669772 16 17551529055871485716", "7970288 3 18413112766333754918", "9709674 26 18411701032094305653" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47473, 10, -2 }, { 977, 10, -2 }, { 451, 10, -2 }, { 137, 10, -2 }, { 27, 10, -1 }, { 204, 10, -2 }, { 6, 10, -2 }, { -97, 10, -1 }, { 34, 10, -2 }, { -322, 10, -2 }, { 101, 10, -2 }, { 17, 10, -1 }, { -87, 10, -2 }, { -145, 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 { 1016607, 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 { 2678, 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, 5, 3, 2, 6 } } } } }, 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 { "34", "1 -0.11", "10 0.62", "11 0.5", "12 0.62", "13 -0.18", "14 0.03", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.38", "20 -0.15", "21 0.19", "22 0.11", "23 -0.15", "24 -0.15", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.57", "6 -0.24", "7 -0.49", "8 0.03", "9 0.12" } }, { 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 { 24, 10, -1 } }, { 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 { "8", "1 1 hydrophobe", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "6 14 19 20 22 23 24 rings", "6 6 7 8 10 11 12 rings", "6 9 15 16 17 18 21 rings" } } }, count { heavy-atom 24, 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 3 } } }