PC-Compounds ::= { { id { id cid 71721501 }, 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 }, element { s, s, o, o, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 3, 4, 7, 13, 5, 6, 8, 14, 41, 42, 43, 44, 10, 11, 13, 12, 14, 15, 21, 16, 22, 17, 18, 19, 23, 20, 24, 19, 29, 20, 30, 31, 32, 25, 33, 26, 34, 27, 35, 28, 36, 27, 37, 28, 38, 39, 40 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 4564, 10, -4 }, { -4734, 10, -4 }, { 15635, 10, -4 }, { 6817, 10, -4 }, { -13653, 10, -4 }, { 1317, 10, -4 }, { -3308, 10, -4 }, { -12604, 10, -4 }, { -6207, 10, -4 }, { 6573, 10, -4 }, { -16505, 10, -4 }, { 17105, 10, -4 }, { -7989, 10, -4 }, { 8117, 10, -4 }, { -28781, 10, -4 }, { 29374, 10, -4 }, { -20062, 10, -4 }, { 20183, 10, -4 }, { -30399, 10, -4 }, { 30751, 10, -4 }, { -14888, 10, -4 }, { 1573, 10, -3 }, { -39079, 10, -4 }, { 39906, 10, -4 }, { -25227, 10, -4 }, { 26299, 10, -4 }, { -373, 10, -2 }, { 38365, 10, -4 }, { -22185, 10, -4 }, { 21643, 10, -4 }, { -39757, 10, -4 }, { 40087, 10, -4 }, { -568, 10, -3 }, { 6545, 10, -4 }, { -486, 10, -2 }, { 49425, 10, -4 }, { -2385, 10, -3 }, { 25109, 10, -4 }, { -45345, 10, -4 }, { 46589, 10, -4 }, { -9, 10, -3 }, { -6117, 10, -4 }, { -21916, 10, -4 }, { -11556, 10, -4 } }, y { { 21685, 10, -4 }, { 16986, 10, -4 }, { 14421, 10, -4 }, { 30162, 10, -4 }, { 20597, 10, -4 }, { 27337, 10, -4 }, { 30806, 10, -4 }, { 5746, 10, -4 }, { 259, 10, -4 }, { -381, 10, -4 }, { -8814, 10, -4 }, { -8238, 10, -4 }, { 1011, 10, -3 }, { 7004, 10, -4 }, { -7884, 10, -4 }, { -861, 10, -3 }, { 11021, 10, -4 }, { 6634, 10, -4 }, { 2089, 10, -4 }, { -1118, 10, -4 }, { -18792, 10, -4 }, { -15734, 10, -4 }, { -16956, 10, -4 }, { -16466, 10, -4 }, { -27722, 10, -4 }, { -23485, 10, -4 }, { -26807, 10, -4 }, { -2385, 10, -3 }, { 18383, 10, -4 }, { 12208, 10, -4 }, { 2979, 10, -4 }, { -1273, 10, -4 }, { -19993, 10, -4 }, { -15833, 10, -4 }, { -16427, 10, -4 }, { -16901, 10, -4 }, { -35396, 10, -4 }, { -29238, 10, -4 }, { -33762, 10, -4 }, { -29885, 10, -4 }, { 29669, 10, -4 }, { 40409, 10, -4 }, { 2463, 10, -4 }, { 6942, 10, -4 } }, z { { 1724, 10, -3 }, { -21805, 10, -4 }, { 23231, 10, -4 }, { 565, 10, -3 }, { -10914, 10, -4 }, { -30021, 10, -4 }, { 29331, 10, -4 }, { -31958, 10, -4 }, { 3475, 10, -4 }, { -35, 10, -2 }, { 498, 10, -4 }, { 146, 10, -3 }, { 13194, 10, -4 }, { -15237, 10, -4 }, { 7477, 10, -4 }, { -5585, 10, -4 }, { 20059, 10, -4 }, { -22165, 10, -4 }, { 17229, 10, -4 }, { -17382, 10, -4 }, { -9252, 10, -4 }, { 13255, 10, -4 }, { 4502, 10, -4 }, { -627, 10, -4 }, { -12082, 10, -4 }, { 18037, 10, -4 }, { -5218, 10, -4 }, { 1111, 10, -3 }, { 27716, 10, -4 }, { -31373, 10, -4 }, { 2271, 10, -3 }, { -22968, 10, -4 }, { -14898, 10, -4 }, { 19065, 10, -4 }, { 9742, 10, -4 }, { -5879, 10, -4 }, { -19644, 10, -4 }, { 27173, 10, -4 }, { -7426, 10, -4 }, { 14838, 10, -4 }, { 39021, 10, -4 }, { 26994, 10, -4 }, { -2912, 10, -3 }, { -42108, 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 "0446621D00000002" }, { 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 { 743848, 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 { 50839, 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 { "10165383 225 16046523728344147648", "10863032 1 17314250894147033309", "11578080 2 18336527387485546565", "12156800 1 13529717397043751884", "12422481 6 17466529814694815025", "12539773 59 18263937531093387667", "12553582 1 18059590104190266795", "12714826 92 18263067830444228954", "13009979 54 18267606683047295874", "13140716 1 16978186097615845811", "13149001 5 17836038413426588077", "14787075 74 18126014994959316248", "14817 1 17630345037845236125", "14856354 85 17917721163105173030", "16945 1 17914641395773329868", "17980427 23 16630235992029629721", "18981168 100 9654736407213839054", "20567600 347 16976734131780502879", "20600515 1 17703524185319929761", "20602899 9 17400054406409010310", "20691752 17 18189336942716707801", "20905425 154 17200813360460332865", "21421861 104 17914054471798285803", "22112679 90 18340221716526694818", "229495 10 17968673630561262349", "23184049 29 17916872447011686027", "23419403 2 18053912247318042101", "23526113 38 15575292023907433429", "23559900 14 17417550092980364335", "238 59 16736364302864334135", "25222932 49 16333841999872744471", "35225 105 17414429485717782958", "394222 165 17254904801314476761", "484985 159 17835790907573588234", "57527306 92 16102854096736825845", "70251023 43 17603867767193668666" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55049, 10, -2 }, { 563, 10, -2 }, { 345, 10, -2 }, { 299, 10, -2 }, { 44, 10, -2 }, { 65, 10, -2 }, { -72, 10, -2 }, { -571, 10, -2 }, { 63, 10, -2 }, { -44, 10, -2 }, { 53, 10, -2 }, { 17, 10, -2 }, { 234, 10, -2 }, { -153, 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 { 1220934, 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 { 2933, 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, 1, 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 { "38", "1 1.45", "13 -0.01", "14 -0.01", "17 -0.15", "18 -0.15", "19 -0.15", "2 1.45", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.42", "42 0.42", "43 0.42", "44 0.42", "5 -0.65", "6 -0.65", "7 -0.98", "8 -0.98" } }, { 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 { 3, 10, 0 } }, { 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "6 10 12 14 16 18 20 rings", "6 11 15 21 23 25 27 rings", "6 12 16 22 24 26 28 rings", "6 9 11 13 15 17 19 rings" } } }, count { heavy-atom 28, 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 } } }