PC-Compounds ::= { { id { id cid 3979008 }, 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 { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 12, 13, 15, 6, 12, 13, 13, 15, 34, 7, 8, 23, 9, 24, 25, 10, 26, 27, 11, 28, 29, 11, 30, 31, 32, 33, 14, 15, 16, 17, 35, 18, 19, 20, 36, 21, 37, 22, 38, 22, 39, 40 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 14, ltop 12, lbottom 15, right 16, rtop 17, rbottom 35, parity any, type planar } }, 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 { { 7067, 10, -4 }, { 24124, 10, -4 }, { -21378, 10, -4 }, { 16174, 10, -4 }, { 152, 10, -3 }, { 29567, 10, -4 }, { 36908, 10, -4 }, { 36968, 10, -4 }, { 51424, 10, -4 }, { 51489, 10, -4 }, { 58798, 10, -4 }, { 5522, 10, -4 }, { 14664, 10, -4 }, { -8035, 10, -4 }, { -10235, 10, -4 }, { -18757, 10, -4 }, { -32789, 10, -4 }, { -39392, 10, -4 }, { -39187, 10, -4 }, { -52701, 10, -4 }, { -52497, 10, -4 }, { -59253, 10, -4 }, { 29295, 10, -4 }, { 37, 10, -1 }, { 31793, 10, -4 }, { 31907, 10, -4 }, { 37137, 10, -4 }, { 56572, 10, -4 }, { 51688, 10, -4 }, { 51766, 10, -4 }, { 56681, 10, -4 }, { 6895, 10, -3 }, { 59782, 10, -4 }, { 448, 10, -4 }, { -17643, 10, -4 }, { -34399, 10, -4 }, { -34036, 10, -4 }, { -57962, 10, -4 }, { -576, 10, -2 }, { -69616, 10, -4 } }, y { { 21549, 10, -4 }, { -21944, 10, -4 }, { -16549, 10, -4 }, { 7, 10, -3 }, { -18714, 10, -4 }, { 5551, 10, -4 }, { 1149, 10, -4 }, { 985, 10, -4 }, { 5883, 10, -4 }, { 5701, 10, -4 }, { 1367, 10, -4 }, { 9347, 10, -4 }, { -14026, 10, -4 }, { 3236, 10, -4 }, { -11404, 10, -4 }, { 11289, 10, -4 }, { 6886, 10, -4 }, { 5056, 10, -4 }, { 4637, 10, -4 }, { 883, 10, -4 }, { 462, 10, -4 }, { -1414, 10, -4 }, { 16512, 10, -4 }, { -9696, 10, -4 }, { 5249, 10, -4 }, { 5004, 10, -4 }, { -9853, 10, -4 }, { 2049, 10, -4 }, { 1683, 10, -3 }, { 16639, 10, -4 }, { 1742, 10, -4 }, { 5492, 10, -4 }, { -9559, 10, -4 }, { -28822, 10, -4 }, { 2211, 10, -3 }, { 6812, 10, -4 }, { 6066, 10, -4 }, { -58, 10, -3 }, { -1329, 10, -4 }, { -4666, 10, -4 } }, z { { -28, 10, -3 }, { -325, 10, -4 }, { 35, 10, -4 }, { 11, 10, -4 }, { -103, 10, -4 }, { 48, 10, -4 }, { 12737, 10, -4 }, { -12543, 10, -4 }, { 12729, 10, -4 }, { -12524, 10, -4 }, { 152, 10, -4 }, { -103, 10, -4 }, { -135, 10, -4 }, { -43, 10, -4 }, { -25, 10, -4 }, { -19, 10, -4 }, { 26, 10, -4 }, { -12033, 10, -4 }, { 12123, 10, -4 }, { -11993, 10, -4 }, { 12162, 10, -4 }, { 103, 10, -4 }, { -17, 10, -4 }, { 14133, 10, -4 }, { 21538, 10, -4 }, { -21415, 10, -4 }, { -13891, 10, -4 }, { 21612, 10, -4 }, { 13376, 10, -4 }, { -13326, 10, -4 }, { -21325, 10, -4 }, { 149, 10, -4 }, { 233, 10, -4 }, { -158, 10, -4 }, { -46, 10, -4 }, { -21525, 10, -4 }, { 21586, 10, -4 }, { -21381, 10, -4 }, { 21581, 10, -4 }, { 134, 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 "003CB70000000001" }, { 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 { 58136, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35522, 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 { "10 15 18040709316741426136", "10366900 7 18413670214295945689", "10595046 47 15913326905205989505", "10670039 82 18262249811489985156", "11089746 13 17704070703044792386", "11646440 116 18201727274910223153", "11796584 16 16081085965729817345", "11963148 33 18259981608553397747", "12107183 9 15361599495113251120", "12403259 415 18411971468868454697", "13140716 1 18266740375184587241", "13533116 47 17988364763588109758", "13583140 156 17095521807701974745", "13862211 1 18410851062081657189", "15183329 4 15554455075922729976", "15196674 1 18338517413653369261", "15788980 27 16805603672321437793", "1601671 61 18408886248009522324", "17349148 13 18410853261168430713", "17834072 33 16056879139202196752", "17844677 252 15626229030463004833", "200 152 15339121238482114772", "21267235 1 18411145731197894660", "21641784 216 18115041705336688052", "23402539 116 16487536940349402177", "23536379 177 15626227905049599968", "23559900 14 18271536377224511220", "23569914 152 16761969270195944557", "23569943 247 17701555999488289390", "34797466 226 16443364060608419631", "3545911 37 18411139138470873406", "4072396 5 18334284362875011930", "4073 2 17131828819880833998", "4325135 7 18333731338796980559", "4340502 62 16660648448851252202", "465052 167 17676491652996069664", "5104073 3 18265336106031602065", "542803 24 17603304842988562197", "7495541 125 17313391166063997813" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42518, 10, -2 }, { 1381, 10, -2 }, { 151, 10, -2 }, { 119, 10, -2 }, { 117, 10, -2 }, { 54, 10, -2 }, { 1, 10, -2 }, { -188, 10, -2 }, { 7, 10, -2 }, { -37, 10, -2 }, { -2, 10, -2 }, { -8, 10, -2 }, { -17, 10, -2 }, { 4, 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 { 916948, 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 { 2289, 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 } } } } }, 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 -0.57", "12 0.62", "13 0.69", "14 0.03", "15 0.62", "16 -0.18", "17 0.03", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.57", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.42", "40 0.15", "5 -0.49", "6 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 { 36, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 17 18 19 20 21 22 rings", "6 4 5 12 13 14 15 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }