PC-Compounds ::= { { id { id cid 4385294 }, 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 }, element { s, s, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 8, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 7, 16, 19, 11, 12, 7, 9, 11, 7, 10, 12, 11, 12, 13, 14, 20, 21, 15, 22, 23, 16, 24, 25, 26, 27, 28, 29, 30, 17, 18, 31, 19, 32, 33 }, order { double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 38261, 10, -4 }, { -34221, 10, -4 }, { 10753, 10, -4 }, { -12602, 10, -4 }, { 22773, 10, -4 }, { 10775, 10, -4 }, { 23457, 10, -4 }, { -1445, 10, -4 }, { 35566, 10, -4 }, { 1099, 10, -3 }, { 11053, 10, -4 }, { -1855, 10, -4 }, { -13089, 10, -4 }, { 40706, 10, -4 }, { 10454, 10, -4 }, { -25941, 10, -4 }, { -3286, 10, -3 }, { -45381, 10, -4 }, { -47394, 10, -4 }, { 33878, 10, -4 }, { 43064, 10, -4 }, { 2104, 10, -4 }, { 19466, 10, -4 }, { -13255, 10, -4 }, { 42516, 10, -4 }, { 3354, 10, -3 }, { 50112, 10, -4 }, { 18973, 10, -4 }, { 136, 10, -3 }, { 10404, 10, -4 }, { -29289, 10, -4 }, { -52547, 10, -4 }, { -55968, 10, -4 } }, y { { 15231, 10, -4 }, { -235, 10, -3 }, { -27144, 10, -4 }, { 12874, 10, -4 }, { -7312, 10, -4 }, { 13251, 10, -4 }, { 6783, 10, -4 }, { -7441, 10, -4 }, { -14373, 10, -4 }, { 27749, 10, -4 }, { -15044, 10, -4 }, { 7077, 10, -4 }, { -14097, 10, -4 }, { -19434, 10, -4 }, { 35396, 10, -4 }, { -8073, 10, -4 }, { -6156, 10, -4 }, { 214, 10, -4 }, { 2848, 10, -4 }, { -23034, 10, -4 }, { -8351, 10, -4 }, { 3039, 10, -3 }, { 30871, 10, -4 }, { -248, 10, -2 }, { -11337, 10, -4 }, { -26309, 10, -4 }, { -24856, 10, -4 }, { 33176, 10, -4 }, { 32963, 10, -4 }, { 46171, 10, -4 }, { -9099, 10, -4 }, { 274, 10, -3 }, { 7578, 10, -4 } }, z { { 1334, 10, -4 }, { -1377, 10, -3 }, { -5264, 10, -4 }, { 3119, 10, -4 }, { -2129, 10, -4 }, { 2131, 10, -4 }, { 418, 10, -4 }, { -1068, 10, -4 }, { -397, 10, -3 }, { 4717, 10, -4 }, { -3035, 10, -4 }, { 1579, 10, -4 }, { -1723, 10, -4 }, { 9371, 10, -4 }, { -8368, 10, -4 }, { -25, 10, -4 }, { 11601, 10, -4 }, { 9227, 10, -4 }, { -4144, 10, -4 }, { -10487, 10, -4 }, { -915, 10, -3 }, { 10581, 10, -4 }, { 10859, 10, -4 }, { -3642, 10, -4 }, { 16496, 10, -4 }, { 13994, 10, -4 }, { 7971, 10, -4 }, { -14856, 10, -4 }, { -13974, 10, -4 }, { -6436, 10, -4 }, { 21392, 10, -4 }, { 16934, 10, -4 }, { -8719, 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 "0042EA0E00000001" }, { 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 { 586334, 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 { "10062212 137 18060412551951826999", "10967382 1 18412263964904605556", "11471102 20 18412261744385473095", "116883 192 18268430127156788236", "12173636 292 17186159210924115901", "12236239 1 17632859724971736151", "12553582 1 18340493265976539126", "12644460 14 18335423499739133832", "13134695 92 18408315588384284516", "13140716 1 17907014337447418568", "13583140 156 17169809284298475233", "14178342 30 17837190938278563858", "14790565 3 18121225547936739676", "15042514 8 17833268619488000058", "15196674 1 18412826906241971851", "15219456 202 18333731338427461679", "15536298 74 18202567288966762362", "1601671 61 18336548325920457020", "16945 1 18340487858448728343", "1813 80 18200325315932866302", "18186145 218 18270687574767779391", "18785283 64 18189910883876736301", "200 152 18060411388031286519", "20645477 70 18411134727550107503", "20739085 24 18338815437086648944", "21029758 27 18336554832531614212", "21041028 32 18340491058389735729", "21267235 1 18341623572409090046", "21639500 275 18341323509135279605", "22182313 1 18337092494061001372", "2255824 54 18340491169842152861", "23175994 123 18334861563355938975", "23184049 59 18342457049435676146", "2334 1 17114942748066494140", "23402539 116 18199457792595068406", "23559900 14 18113620080083370506", "25 1 18338234972050534783", "2748010 2 18339916039878652676", "3091708 16 9285534572178697016", "34934 24 18340762758442444982", "474 4 18340769355285364905", "5104073 3 18412547630478538707", "6049 1 17822289124075003901", "7364860 26 18341896341508060808", "7495541 125 18186811300505566523", "81228 2 17979368455715894528", "84936 182 17700692023961484201", "9709674 26 18262801903565537139", "9971528 1 17988924431827671342", "9981440 41 17406815750032206353" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37701, 10, -2 }, { 818, 10, -2 }, { 3, 10, 0 }, { 99, 10, -2 }, { 462, 10, -2 }, { 185, 10, -2 }, { 2, 10, -2 }, { -143, 10, -2 }, { -86, 10, -2 }, { -341, 10, -2 }, { 34, 10, -2 }, { 64, 10, -2 }, { -3, 10, -2 }, { -13, 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 { 771968, 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 { 2202, 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, 2, 4, 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 { "21", "1 -0.38", "10 0.3", "11 0.62", "12 0.62", "13 -0.11", "16 -0.01", "17 -0.15", "18 -0.15", "19 -0.11", "2 -0.08", "24 0.15", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "5 -0.42", "6 -0.42", "7 0.5", "8 0.03", "9 0.3" } }, { 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 1 acceptor", "1 3 acceptor", "1 4 acceptor", "5 2 16 17 18 19 rings", "6 5 6 7 8 11 12 rings" } } }, count { heavy-atom 19, 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 } } }