PC-Compounds ::= { { id { id cid 4449347 }, 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 }, element { s, s, o, o, n, n, 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, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20 }, aid2 { 14, 20, 8, 9, 10, 8, 9, 11, 8, 10, 12, 9, 10, 13, 15, 21, 22, 16, 23, 24, 14, 25, 17, 26, 27, 28, 29, 30, 31, 18, 19, 20, 32, 33, 34, 35, 36 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, 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, 33, 34, 35, 36 }, conformers { { x { { -32443, 10, -4 }, { 40232, 10, -4 }, { 11461, 10, -4 }, { -10704, 10, -4 }, { 24072, 10, -4 }, { 12687, 10, -4 }, { -153, 10, -4 }, { 25177, 10, -4 }, { 12121, 10, -4 }, { -129, 10, -4 }, { 36654, 10, -4 }, { 13339, 10, -4 }, { -11999, 10, -4 }, { -25171, 10, -4 }, { 41691, 10, -4 }, { 1387, 10, -3 }, { -32176, 10, -4 }, { -44489, 10, -4 }, { -28126, 10, -4 }, { -45914, 10, -4 }, { 44363, 10, -4 }, { 34745, 10, -4 }, { 425, 10, -3 }, { 21534, 10, -4 }, { -12473, 10, -4 }, { 34317, 10, -4 }, { 43776, 10, -4 }, { 50913, 10, -4 }, { 22674, 10, -4 }, { 5047, 10, -4 }, { 14114, 10, -4 }, { -51971, 10, -4 }, { -3607, 10, -3 }, { -19243, 10, -4 }, { -25841, 10, -4 }, { -5422, 10, -3 } }, y { { -4358, 10, -4 }, { 14326, 10, -4 }, { -27665, 10, -4 }, { 13863, 10, -4 }, { -7979, 10, -4 }, { 13354, 10, -4 }, { -7186, 10, -4 }, { 6308, 10, -4 }, { -15385, 10, -4 }, { 7567, 10, -4 }, { -15633, 10, -4 }, { 28058, 10, -4 }, { -13496, 10, -4 }, { -6977, 10, -4 }, { -17992, 10, -4 }, { 34072, 10, -4 }, { -2813, 10, -4 }, { 3009, 10, -4 }, { -389, 10, -3 }, { 2819, 10, -4 }, { -111, 10, -2 }, { -25422, 10, -4 }, { 31745, 10, -4 }, { 31711, 10, -4 }, { -24356, 10, -4 }, { -23515, 10, -4 }, { -8648, 10, -4 }, { -23885, 10, -4 }, { 30804, 10, -4 }, { 31234, 10, -4 }, { 44998, 10, -4 }, { 7151, 10, -4 }, { -455, 10, -4 }, { 221, 10, -3 }, { -14276, 10, -4 }, { 6552, 10, -4 } }, z { { 16686, 10, -4 }, { 3749, 10, -4 }, { 1539, 10, -4 }, { 2679, 10, -4 }, { 2567, 10, -4 }, { 3105, 10, -4 }, { 2125, 10, -4 }, { 3121, 10, -4 }, { 204, 10, -3 }, { 265, 10, -3 }, { 2548, 10, -4 }, { 3613, 10, -4 }, { 1698, 10, -4 }, { 1706, 10, -4 }, { -11542, 10, -4 }, { -10279, 10, -4 }, { -8958, 10, -4 }, { -4775, 10, -4 }, { -23194, 10, -4 }, { 8924, 10, -4 }, { 8825, 10, -4 }, { 7124, 10, -4 }, { 8531, 10, -4 }, { 9849, 10, -4 }, { 1272, 10, -4 }, { -17468, 10, -4 }, { -16827, 10, -4 }, { -11329, 10, -4 }, { -15884, 10, -4 }, { -16117, 10, -4 }, { -9669, 10, -4 }, { -11418, 10, -4 }, { -29903, 10, -4 }, { -25144, 10, -4 }, { -25806, 10, -4 }, { 14747, 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 "0043E44300000001" }, { 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 { 618731, 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 17603587422278387243", "104564 63 18124317107896868432", "10906281 52 18338243781857108320", "10967382 1 18410574011316887504", "11471102 20 18410570691112047235", "11640471 11 17775012318787734257", "12236239 1 17775566434309958067", "12553582 1 18339358548523060234", "13134695 92 18336538352837123092", "13140716 1 18193274319588667201", "13583140 156 16879606366874633649", "15081414 286 18411425029122623608", "15196674 1 18412263947624724163", "15219456 202 18187364354774891763", "15536298 74 18273214196812121802", "15653759 3 17385442133346800003", "15848702 151 17703515380790174126", "16945 1 18410007753911685107", "17357779 13 18337382738986085380", "1813 80 18200607886289748206", "18186145 218 18334009497262457195", "18219364 16 18188202212694668795", "18785283 64 18042699479425607661", "20645477 70 18412539907705314022", "20739085 24 18338253573796883432", "21029758 27 18335995168191270440", "21041028 32 18342183206637209609", "21267235 1 18341905038727255459", "21639500 275 18339068414891800069", "22182313 1 18336250259564125292", "23175994 123 18262245421642751455", "2334 1 17761773261921996560", "23402539 116 18271519785143757006", "23557571 272 16878229654005524503", "23559900 14 18410854373649207266", "23598291 2 17988634199280561391", "238 59 17758069990964270877", "25 1 18335414711761259594", "2748010 2 18337945710825799536", "474 4 18339077202463420673", "5104073 3 18412263956293982251", "6049 1 17676485081685609125", "6287921 2 17680159752593398437", "633830 44 18413108350874479599", "7364860 26 18341896337518990256", "77492 1 17704070724646222611", "81228 2 17904763280393920256", "9709674 26 18263927798934845347", "9971528 1 18201716241413273008", "9981440 41 17194295541134824265" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39759, 10, -2 }, { 829, 10, -2 }, { 283, 10, -2 }, { 132, 10, -2 }, { 255, 10, -2 }, { 154, 10, -2 }, { 51, 10, -2 }, { -99, 10, -2 }, { 18, 10, -2 }, { -353, 10, -2 }, { 42, 10, -2 }, { 126, 10, -2 }, { -6, 10, -2 }, { 27, 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 { 814164, 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 { 2332, 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, 3, 2, 4 } } } } }, 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 { "21", "1 -0.08", "10 0.62", "11 0.3", "12 0.3", "13 -0.11", "14 -0.01", "17 -0.18", "18 -0.15", "19 0.18", "2 -0.38", "20 -0.11", "25 0.15", "3 -0.57", "32 0.15", "36 0.15", "4 -0.57", "5 -0.42", "6 -0.42", "7 0.03", "8 0.5", "9 0.62" } }, { 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 { 34, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 1 14 17 18 20 rings", "6 5 6 7 8 9 10 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 } } }