PC-Compounds ::= { { id { id cid 56951736 }, 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, 42, 43, 44, 45, 46 }, element { o, o, o, n, n, n, n, n, c, c, 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, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 15, 8, 8, 9, 10, 11, 12, 13, 38, 14, 15, 18, 14, 17, 23, 12, 28, 29, 13, 30, 31, 14, 32, 33, 34, 35, 36, 37, 16, 17, 19, 20, 21, 22, 23, 39, 24, 40, 25, 41, 26, 42, 24, 43, 27, 44, 27, 45, 46 }, order { double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 10574, 10, -4 }, { 65841, 10, -4 }, { 58042, 10, -4 }, { -25477, 10, -4 }, { -42602, 10, -4 }, { -3962, 10, -4 }, { 4935, 10, -4 }, { 5637, 10, -3 }, { -40049, 10, -4 }, { -2086, 10, -3 }, { -18691, 10, -4 }, { -47132, 10, -4 }, { -28055, 10, -4 }, { -509, 10, -3 }, { 8429, 10, -4 }, { 19847, 10, -4 }, { 17649, 10, -4 }, { -15107, 10, -4 }, { 32663, 10, -4 }, { 28474, 10, -4 }, { -19289, 10, -4 }, { -21739, 10, -4 }, { 43356, 10, -4 }, { 41269, 10, -4 }, { -30105, 10, -4 }, { -32554, 10, -4 }, { -36737, 10, -4 }, { -43472, 10, -4 }, { -42958, 10, -4 }, { -22544, 10, -4 }, { -10121, 10, -4 }, { -24285, 10, -4 }, { -17543, 10, -4 }, { -45491, 10, -4 }, { -57929, 10, -4 }, { -25255, 10, -4 }, { -24836, 10, -4 }, { -47069, 10, -4 }, { 34145, 10, -4 }, { 26976, 10, -4 }, { -14305, 10, -4 }, { -18384, 10, -4 }, { 49355, 10, -4 }, { -33378, 10, -4 }, { -3766, 10, -3 }, { -45149, 10, -4 } }, y { { 22381, 10, -4 }, { -7125, 10, -4 }, { 11182, 10, -4 }, { -14006, 10, -4 }, { -31971, 10, -4 }, { 7627, 10, -4 }, { -12355, 10, -4 }, { 681, 10, -4 }, { -13905, 10, -4 }, { -27366, 10, -4 }, { -9574, 10, -4 }, { -18651, 10, -4 }, { -32029, 10, -4 }, { -4521, 10, -4 }, { 11849, 10, -4 }, { 2836, 10, -4 }, { -8766, 10, -4 }, { 16564, 10, -4 }, { 6026, 10, -4 }, { -17208, 10, -4 }, { 20322, 10, -4 }, { 21482, 10, -4 }, { -2471, 10, -4 }, { -14078, 10, -4 }, { 28999, 10, -4 }, { 30159, 10, -4 }, { 33917, 10, -4 }, { -3727, 10, -4 }, { -20274, 10, -4 }, { -34666, 10, -4 }, { -27299, 10, -4 }, { -185, 10, -3 }, { -17761, 10, -4 }, { -11487, 10, -4 }, { -19004, 10, -4 }, { -2568, 10, -3 }, { -42217, 10, -4 }, { -34548, 10, -4 }, { 15136, 10, -4 }, { -26328, 10, -4 }, { 16489, 10, -4 }, { 19019, 10, -4 }, { -20946, 10, -4 }, { 31906, 10, -4 }, { 34062, 10, -4 }, { 40684, 10, -4 } }, z { { -7915, 10, -4 }, { -3305, 10, -4 }, { -12575, 10, -4 }, { 2311, 10, -4 }, { -12655, 10, -4 }, { 3307, 10, -4 }, { 12669, 10, -4 }, { -5915, 10, -4 }, { 4131, 10, -4 }, { -1672, 10, -4 }, { 14473, 10, -4 }, { -8582, 10, -4 }, { -14352, 10, -4 }, { 10111, 10, -4 }, { -1957, 10, -4 }, { 664, 10, -4 }, { 8087, 10, -4 }, { 1738, 10, -4 }, { -3983, 10, -4 }, { 10829, 10, -4 }, { -11026, 10, -4 }, { 1298, 10, -3 }, { -1185, 10, -4 }, { 6225, 10, -4 }, { -12551, 10, -4 }, { 11457, 10, -4 }, { -1308, 10, -4 }, { 6355, 10, -4 }, { 12594, 10, -4 }, { 6362, 10, -4 }, { -3833, 10, -4 }, { 19721, 10, -4 }, { 21699, 10, -4 }, { -16734, 10, -4 }, { -6764, 10, -4 }, { -22855, 10, -4 }, { -16774, 10, -4 }, { -21448, 10, -4 }, { -9729, 10, -4 }, { 16561, 10, -4 }, { -19893, 10, -4 }, { 23022, 10, -4 }, { 8595, 10, -4 }, { -2249, 10, -3 }, { 20212, 10, -4 }, { -2493, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "036503B800000002" }, { 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 { 961146, 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 { 55933, 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 { "104564 63 18409443692142034683", "10871710 139 18334014982294267035", "11445158 3 15793455957149406991", "12422481 6 18050316720695822473", "12553582 1 18337103596203457963", "12597179 24 17844531002911476183", "12788726 201 18410003351866073691", "12954195 1 18341613693978540845", "13009979 54 17843413027546985235", "13140716 1 17683820078404903138", "13540713 5 18115015308693942098", "13583140 156 17346307164513620890", "13631057 29 18339920510612319862", "14068700 675 18339353183892051453", "14251757 5 18410288155489950343", "14790565 3 17831864547139930932", "16752209 62 18338499873197129091", "17492 54 18043227082578853245", "17980427 23 17676784127784796652", "21236236 1 18334862705790826848", "22393880 68 18411138009648627694", "22907989 373 18339910533714540711", "23557571 272 18272939310531507962", "23559900 14 18341040930014974528", "244849 19 17274238613845407290", "25147074 1 18114170888074504258", "266924 87 18046626977778133188", "3027735 51 18272644620062364247", "34934 24 17896604985983964552", "350125 39 18335147479260638897", "38695281 34 17833542397926001429", "463206 1 18050281767451029383", "497634 4 17632028540739904680", "5104073 3 18113903732972426440", "5171179 24 18199743816048004712", "563151 97 18186241728055323058", "59755656 520 18198629830554150385", "6371009 1 17827643862004910036", "70251023 43 18267866275107241003", "7164475 11 18410004463908655431", "7237137 82 18410012143331409845", "7471813 234 18267302212857406300" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51313, 10, -2 }, { 1098, 10, -2 }, { 412, 10, -2 }, { 134, 10, -2 }, { 162, 10, -1 }, { 12, 10, -2 }, { 3, 10, -2 }, { -171, 10, -2 }, { -326, 10, -2 }, { -748, 10, -2 }, { -107, 10, -2 }, { -6, 10, -1 }, { -6, 10, -2 }, { -191, 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 { 1121186, 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 { 2765, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 3, 1, 4, 6, 5, 8, 7 } } } } }, 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 { "36", "1 -0.57", "10 0.27", "11 0.33", "12 0.27", "13 0.27", "14 0.45", "15 0.54", "16 0.09", "17 0.18", "18 0.12", "19 -0.15", "2 -0.52", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.13", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.52", "38 0.36", "39 0.15", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.9", "6 -0.24", "7 -0.63", "8 0.91", "9 0.27" } }, { 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 { 52, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "6 16 17 19 20 23 24 rings", "6 18 21 22 25 26 27 rings", "6 4 5 9 10 12 13 rings", "6 6 7 14 15 16 17 rings" } } }, count { heavy-atom 27, 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 5 } } }