PC-Compounds ::= { { id { id cid 60640937 }, 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 }, element { s, o, o, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 11, 13, 16, 19, 17, 20, 6, 7, 24, 8, 11, 9, 10, 21, 8, 22, 23, 13, 25, 26, 27, 28, 29, 30, 12, 14, 15, 31, 16, 32, 18, 33, 17, 18, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, 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, 37, 38, 39, 40 }, conformers { { x { { -5864, 10, -4 }, { 29779, 10, -4 }, { 50562, 10, -4 }, { -42203, 10, -4 }, { -12942, 10, -4 }, { -55029, 10, -4 }, { -37606, 10, -4 }, { -24387, 10, -4 }, { -52898, 10, -4 }, { -62149, 10, -4 }, { -2576, 10, -4 }, { 11123, 10, -4 }, { -22556, 10, -4 }, { 13928, 10, -4 }, { 21553, 10, -4 }, { 27163, 10, -4 }, { 37594, 10, -4 }, { 34789, 10, -4 }, { 31098, 10, -4 }, { 60621, 10, -4 }, { -61591, 10, -4 }, { -36239, 10, -4 }, { -4497, 10, -3 }, { -43279, 10, -4 }, { -62411, 10, -4 }, { -48813, 10, -4 }, { -46086, 10, -4 }, { -71835, 10, -4 }, { -64029, 10, -4 }, { -56248, 10, -4 }, { -29954, 10, -4 }, { 5913, 10, -4 }, { 20054, 10, -4 }, { 42377, 10, -4 }, { 33241, 10, -4 }, { 39369, 10, -4 }, { 21783, 10, -4 }, { 70312, 10, -4 }, { 60188, 10, -4 }, { 60276, 10, -4 } }, y { { -27435, 10, -4 }, { 24129, 10, -4 }, { 5703, 10, -4 }, { 3568, 10, -4 }, { -4807, 10, -4 }, { 9251, 10, -4 }, { -6303, 10, -4 }, { -12308, 10, -4 }, { 19906, 10, -4 }, { 15068, 10, -4 }, { -11782, 10, -4 }, { -7233, 10, -4 }, { -24835, 10, -4 }, { 64, 10, -2 }, { -16479, 10, -4 }, { 10789, 10, -4 }, { 1544, 10, -4 }, { -1209, 10, -3 }, { 31305, 10, -4 }, { -4391, 10, -4 }, { 1421, 10, -4 }, { -1842, 10, -4 }, { -14373, 10, -4 }, { -1004, 10, -4 }, { 24693, 10, -4 }, { 15712, 10, -4 }, { 27762, 10, -4 }, { 1932, 10, -3 }, { 7352, 10, -4 }, { 23027, 10, -4 }, { -32359, 10, -4 }, { 13745, 10, -4 }, { -27224, 10, -4 }, { -19829, 10, -4 }, { 41763, 10, -4 }, { 27297, 10, -4 }, { 3085, 10, -3 }, { 694, 10, -4 }, { -11044, 10, -4 }, { -9875, 10, -4 } }, z { { 6201, 10, -4 }, { -2554, 10, -4 }, { -1466, 10, -4 }, { 343, 10, -3 }, { -4102, 10, -4 }, { -689, 10, -4 }, { -6216, 10, -4 }, { -2227, 10, -4 }, { -11404, 10, -4 }, { 11483, 10, -4 }, { -12, 10, -4 }, { -389, 10, -4 }, { 3242, 10, -4 }, { -1299, 10, -4 }, { 156, 10, -4 }, { -1662, 10, -4 }, { -1118, 10, -4 }, { -211, 10, -4 }, { 9701, 10, -4 }, { -864, 10, -4 }, { -4711, 10, -4 }, { -16131, 10, -4 }, { -7276, 10, -4 }, { 12491, 10, -4 }, { -13987, 10, -4 }, { -20648, 10, -4 }, { -7938, 10, -4 }, { 8636, 10, -4 }, { 19033, 10, -4 }, { 16168, 10, -4 }, { 5585, 10, -4 }, { -1711, 10, -4 }, { 594, 10, -4 }, { 191, 10, -4 }, { 7334, 10, -4 }, { 15646, 10, -4 }, { 15431, 10, -4 }, { -1238, 10, -4 }, { -9555, 10, -4 }, { 8611, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039D4EA900000001" }, { 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 { 565016, 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 { 406, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10608611 8 18192991736832387358", "11089746 13 18342733031217644261", "11405975 8 18263077867882812362", "11595378 159 16443612520103253101", "12596602 18 14273745040223137701", "12633257 1 18261379070772555210", "12769317 202 18339349774178810701", "14848178 96 18340480153684088025", "15196674 1 18338516464143798044", "17834072 32 18411983576723458363", "18186145 218 18114169895726042294", "18335252 114 18268421352865539877", "20281389 69 18261109668833018501", "20621476 66 18335144215206423260", "20645477 56 18259981570330201471", "21033648 29 17749655338662798541", "21033650 10 14907907020929488555", "21065198 57 18264770046443119586", "21279426 13 18412547617688282828", "21421861 104 17604415298842095914", "21452121 103 18127963316879332960", "21709351 56 18272645783438929678", "22289505 5 18342458123826048068", "23402539 116 18343577456074040287", "23402655 69 18344143691703966143", "23559900 14 18272087202000173274", "2838139 119 18272929410843264013", "293599 30 18408605838095381023", "335352 9 18410012131058489838", "350125 39 18335984186002657964", "3545911 37 18411421708933159463", "4214541 1 18410012173570474943", "474 4 18411419488730505627", "495365 180 17845925329578999234", "5104073 3 18187921850051386402", "543358 83 18411419501409744018", "54446538 1 18342455963420626661", "59124914 9 18408885101232181489", "59755656 215 18338237064111201342", "59755656 520 18187080663859443387", "6328613 192 18261681467020807492", "633830 44 18339634646121361446", "7495541 125 11818998499827901694" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39374, 10, -2 }, { 1366, 10, -2 }, { 302, 10, -2 }, { 86, 10, -2 }, { 858, 10, -2 }, { 63, 10, -2 }, { -7, 10, -2 }, { 83, 10, -1 }, { -13, 10, -2 }, { -5, 10, -2 }, { -67, 10, -2 }, { 76, 10, -2 }, { 29, 10, -2 }, { 47, 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 { 806942, 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 { 2315, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 14, 27, 35, 33, 31, 10, 28, 5, 15, 24, 25, 6, 3, 11, 12, 17, 2, 18, 23, 4, 21, 20, 34, 30, 9, 32, 26, 8, 7, 16, 13, 36, 22, 19, 29 } } } } }, 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 { "23", "1 -0.08", "11 0.33", "12 0.05", "13 -0.11", "14 -0.15", "15 -0.15", "16 0.08", "17 0.08", "18 -0.15", "19 0.28", "2 -0.36", "20 0.28", "24 0.36", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.9", "5 -0.57", "6 0.27", "7 0.45", "8 0.05" } }, { 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 { 6, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "3 6 9 10 hydrophobe", "5 1 5 8 11 13 rings", "6 12 14 15 16 17 18 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 } } }