PC-Compounds ::= { { id { id cid 70699550 }, 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 { o, o, 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, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 9, 30, 9, 4, 6, 7, 9, 5, 8, 18, 10, 12, 11, 19, 20, 21, 22, 23, 24, 25, 11, 26, 27, 13, 14, 15, 28, 16, 29, 17, 31, 17, 32, 33 }, order { single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 7, below 9, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 5, bottom 8, below 18, parity any, type tetrahedral } }, 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 { { 21478, 10, -4 }, { 27308, 10, -4 }, { 22042, 10, -4 }, { 7218, 10, -4 }, { -2512, 10, -4 }, { 2514, 10, -3 }, { 32395, 10, -4 }, { 5408, 10, -4 }, { 23975, 10, -4 }, { 1727, 10, -4 }, { 15508, 10, -4 }, { -16628, 10, -4 }, { -26825, 10, -4 }, { -19751, 10, -4 }, { -40145, 10, -4 }, { -33071, 10, -4 }, { -43268, 10, -4 }, { 4245, 10, -4 }, { 35471, 10, -4 }, { 29987, 10, -4 }, { 33056, 10, -4 }, { 42426, 10, -4 }, { 8882, 10, -4 }, { 10917, 10, -4 }, { -511, 10, -3 }, { -4988, 10, -4 }, { 1793, 10, -3 }, { -24595, 10, -4 }, { -1196, 10, -3 }, { 22654, 10, -4 }, { -48085, 10, -4 }, { -35505, 10, -4 }, { -53638, 10, -4 } }, y { { -23092, 10, -4 }, { -11462, 10, -4 }, { 44, 10, -3 }, { 679, 10, -4 }, { 6074, 10, -4 }, { 12104, 10, -4 }, { -436, 10, -4 }, { 9009, 10, -4 }, { -11735, 10, -4 }, { 14405, 10, -4 }, { 18591, 10, -4 }, { 1698, 10, -4 }, { 11134, 10, -4 }, { -11865, 10, -4 }, { 7006, 10, -4 }, { -15994, 10, -4 }, { -6558, 10, -4 }, { -9551, 10, -4 }, { 1525, 10, -3 }, { -8456, 10, -4 }, { 8948, 10, -4 }, { -2555, 10, -4 }, { 19311, 10, -4 }, { 4626, 10, -4 }, { 9415, 10, -4 }, { 1827, 10, -3 }, { 26851, 10, -4 }, { 21748, 10, -4 }, { -19371, 10, -4 }, { -3111, 10, -3 }, { 14351, 10, -4 }, { -26554, 10, -4 }, { -9773, 10, -4 } }, z { { 2274, 10, -4 }, { -16444, 10, -4 }, { 4074, 10, -4 }, { 9313, 10, -4 }, { -1222, 10, -4 }, { -5054, 10, -4 }, { 15375, 10, -4 }, { 22125, 10, -4 }, { -4691, 10, -4 }, { -10918, 10, -4 }, { -11756, 10, -4 }, { -857, 10, -4 }, { 391, 10, -4 }, { -176, 10, -3 }, { 735, 10, -4 }, { -1416, 10, -4 }, { -167, 10, -4 }, { 11926, 10, -4 }, { -6296, 10, -4 }, { 22448, 10, -4 }, { 20998, 10, -4 }, { 1146, 10, -3 }, { 20766, 10, -4 }, { 30507, 10, -4 }, { 25179, 10, -4 }, { -18526, 10, -4 }, { -18351, 10, -4 }, { 1172, 10, -4 }, { -2839, 10, -4 }, { -3252, 10, -4 }, { 1721, 10, -4 }, { -2142, 10, -4 }, { 99, 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 "0436CA1E00000002" }, { 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 { 502937, 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 { 25428, 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 { "10465860 71 18261970560562145263", "10616163 171 18193000541573736807", "10922523 26 18411698764493816431", "12932764 1 16950273014764094997", "13296908 3 18130791148499338967", "13571099 22 18059861636211542581", "13581323 91 18201998858993761005", "13583140 156 17274525616708667357", "14115302 16 18343588438637634313", "14144814 61 18261111894000526733", "14178342 30 18336817624406167611", "14350558 41 18343868818060028807", "15536298 74 18412267245985326319", "16945 1 18336264526975795740", "18186145 218 18340210687403781695", "18522853 266 18272370888710578351", "19049666 15 17846212194697539969", "19422 9 18186801417838156585", "20279233 1 17704066322162312891", "20442098 301 18341330076061335935", "20559304 39 18339644541810426581", "20645477 70 18040992994798631815", "21524375 3 17319019716579581876", "21730867 7 17917990602891890754", "2255824 54 17749394818404003348", "23402539 116 17822560634664069864", "23463225 33 18409449172282927671", "23559900 14 18131072593464091044", "474 4 17170121596866662621", "7364860 26 18339082721206771796", "74978 22 17968097564225858339", "7832392 63 18261396607240582725", "9709674 26 18337115678120411143" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33811, 10, -2 }, { 663, 10, -2 }, { 185, 10, -2 }, { 142, 10, -2 }, { 559, 10, -2 }, { 34, 10, -2 }, { 51, 10, -2 }, { 152, 10, -2 }, { -5, 10, -2 }, { -48, 10, -2 }, { -52, 10, -2 }, { -126, 10, -2 }, { -23, 10, -2 }, { -14, 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 { 724896, 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 { 1854, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 6, 10, 7, 1, 11, 9, 8, 5, 14, 13, 3, 12, 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 { "24", "1 -0.65", "10 -0.15", "11 -0.15", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "19 0.15", "2 -0.57", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.2", "30 0.5", "31 0.15", "32 0.15", "33 0.15", "4 0.14", "5 -0.17", "6 -0.29", "9 0.66" } }, { 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 { 24, 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 2 acceptor", "3 1 2 9 anion", "6 12 13 14 15 16 17 rings", "6 3 4 5 6 10 11 rings" } } }, count { heavy-atom 17, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }