PC-Compounds ::= { { id { id cid 53338906 }, 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, 35, 36, 37, 38, 39, 40, 41 }, element { cl, cl, s, s, o, o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 21, 22, 14, 16, 16, 9, 15, 13, 15, 10, 13, 16, 11, 12, 15, 26, 27, 18, 28, 29, 19, 30, 31, 14, 17, 20, 32, 33, 34, 35, 36, 37, 38, 21, 22, 23, 24, 25, 39, 25, 40, 41 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single } }, stereo { planar { left 14, ltop 3, lbottom 13, right 17, rtop 20, rbottom 32, 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, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 43199, 10, -4 }, { 21945, 10, -4 }, { 9473, 10, -4 }, { -1509, 10, -3 }, { -29769, 10, -4 }, { -3411, 10, -4 }, { -46226, 10, -4 }, { -11003, 10, -4 }, { -40519, 10, -4 }, { -23846, 10, -4 }, { -47178, 10, -4 }, { -33701, 10, -4 }, { -1812, 10, -4 }, { 10528, 10, -4 }, { -34613, 10, -4 }, { -6719, 10, -4 }, { 20963, 10, -4 }, { -57538, 10, -4 }, { -26752, 10, -4 }, { 33487, 10, -4 }, { 44101, 10, -4 }, { 34731, 10, -4 }, { 55958, 10, -4 }, { 46589, 10, -4 }, { 572, 10, -2 }, { -23096, 10, -4 }, { -27042, 10, -4 }, { -40006, 10, -4 }, { -52413, 10, -4 }, { -26396, 10, -4 }, { -40849, 10, -4 }, { 20709, 10, -4 }, { -64134, 10, -4 }, { -53012, 10, -4 }, { -63843, 10, -4 }, { -33818, 10, -4 }, { -18695, 10, -4 }, { -22308, 10, -4 }, { 6433, 10, -3 }, { 47733, 10, -4 }, { 66432, 10, -4 } }, y { { 22503, 10, -4 }, { -27756, 10, -4 }, { 9464, 10, -4 }, { 21562, 10, -4 }, { -1191, 10, -4 }, { 10748, 10, -4 }, { 13706, 10, -4 }, { 16599, 10, -4 }, { -1104, 10, -3 }, { 217, 10, -2 }, { -9669, 10, -4 }, { -2391, 10, -3 }, { 11503, 10, -4 }, { 6984, 10, -4 }, { 11095, 10, -4 }, { 16337, 10, -4 }, { 1705, 10, -4 }, { -20595, 10, -4 }, { -25395, 10, -4 }, { -2967, 10, -4 }, { 59, 10, -2 }, { -16259, 10, -4 }, { 1476, 10, -4 }, { -20683, 10, -4 }, { -11815, 10, -4 }, { 25626, 10, -4 }, { 29794, 10, -4 }, { -9924, 10, -4 }, { -68, 10, -4 }, { -25287, 10, -4 }, { -32183, 10, -4 }, { 512, 10, -4 }, { -21588, 10, -4 }, { -3032, 10, -3 }, { -18104, 10, -4 }, { -24172, 10, -4 }, { -18086, 10, -4 }, { -35368, 10, -4 }, { 8247, 10, -4 }, { -31006, 10, -4 }, { -1526, 10, -3 } }, z { { -6403, 10, -4 }, { -1357, 10, -4 }, { 13706, 10, -4 }, { 26166, 10, -4 }, { -1237, 10, -4 }, { -22188, 10, -4 }, { -7703, 10, -4 }, { -693, 10, -4 }, { -1569, 10, -4 }, { -4531, 10, -4 }, { 11353, 10, -4 }, { -2586, 10, -4 }, { -10077, 10, -4 }, { -3231, 10, -4 }, { -4715, 10, -4 }, { 1268, 10, -3 }, { -965, 10, -3 }, { 13376, 10, -4 }, { -16015, 10, -4 }, { -3421, 10, -4 }, { -16, 10, -2 }, { 624, 10, -4 }, { 4267, 10, -4 }, { 649, 10, -3 }, { 8314, 10, -4 }, { -14734, 10, -4 }, { 2082, 10, -4 }, { 19662, 10, -4 }, { 1198, 10, -3 }, { 5489, 10, -4 }, { -2021, 10, -4 }, { -20462, 10, -4 }, { 4687, 10, -4 }, { 15543, 10, -4 }, { 21986, 10, -4 }, { -24295, 10, -4 }, { -17271, 10, -4 }, { -1686, 10, -3 }, { 5764, 10, -4 }, { 9703, 10, -4 }, { 12883, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032DE31A00000001" }, { 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 { 449304, 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 { 25373, 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 { "10366900 7 17131821037025345434", "10675989 125 16898763892548032189", "10906281 52 17274553027164304353", "11370993 144 12391518568002743508", "11796584 16 18262514784553127267", "12422481 6 18122933970210086339", "12467345 10 18335699416722402782", "12553582 1 17489594467256816889", "12633257 1 17489032668713320591", "12788726 201 17417249810642818161", "13103583 49 17703237320676389107", "13167823 11 18334010567120387284", "13544653 18 18410013268823701429", "13583140 156 18130211688765926468", "1361 2 17825674619203989460", "13631057 29 18342735256190142502", "14251751 18 18408038498653455658", "14251764 30 17897456205969467483", "14341114 328 18059583520046924378", "146900 427 17917152822624631080", "14765038 42 17915759740948958275", "14787075 74 18057324105309289244", "15209294 21 12895351083927968969", "15537594 2 18270407212156404631", "16110190 28 18341620347342298995", "17349148 13 15213298595593795772", "17492 89 18336829680638180818", "19377110 9 18271817830204419008", "20775438 99 13194880265564429315", "21033648 29 14836135398103022063", "21673915 165 18409164394466154606", "23402539 116 16950279577242229220", "23559900 14 18410564072668164664", "329604 57 18334861648901896042", "338550 245 18334858316534892646", "339767 52 18335129861003915063", "350125 39 18410008875884456436", "392239 28 17917134092340604226", "463206 1 18268151053215054243", "5104073 3 18410573972541278744", "5312544 6 18191026901427977556", "7495541 125 18272081721606157472", "7970288 3 18042972175959125483" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49836, 10, -2 }, { 1258, 10, -2 }, { 319, 10, -2 }, { 167, 10, -2 }, { 178, 10, -2 }, { 108, 10, -2 }, { -38, 10, -2 }, { 6, 10, 0 }, { -261, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -115, 10, -2 }, { -68, 10, -2 }, { -61, 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 { 997747, 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 { 2974, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 35, 25, 71, 63, 38, 17, 27, 41, 74, 51, 16, 31, 10, 26, 29, 43, 15, 23, 60, 28, 64, 33, 61, 69, 55, 68, 54, 58, 22, 36, 42, 18, 66, 6, 20, 39, 34, 56, 53, 5, 70, 14, 8, 40, 48, 19, 9, 45, 50, 75, 30, 13, 52, 65, 21, 37, 46, 72, 59, 7, 49, 44, 73, 57, 24, 67, 62, 3, 47, 4, 12, 11, 32, 2 } } } } }, 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 { "27", "1 -0.18", "10 0.36", "11 0.27", "12 0.27", "13 0.62", "14 0.12", "15 0.66", "16 0.58", "17 -0.18", "2 -0.18", "20 0.03", "21 0.18", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.24", "32 0.15", "39 0.15", "4 -0.38", "40 0.15", "41 0.15", "5 -0.05", "6 -0.57", "7 -0.57", "8 -0.42", "9 -0.64" } }, { 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 { 74, 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 { "5", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "5 3 8 13 14 16 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 25, 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 1 } } }