PC-Compounds ::= { { id { id cid 3080704 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 4, value -1 }, { aid 9, value -1 }, { aid 10, value -1 }, { aid 13, value 1 }, { aid 14, value 1 }, { aid 15, value 1 }, { aid 16, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 28, 29 }, aid2 { 17, 29, 18, 30, 13, 14, 13, 14, 29, 30, 15, 16, 15, 16, 19, 20, 21, 22, 19, 25, 20, 26, 23, 24, 23, 27, 24, 28, 31, 32, 27, 33, 28, 34, 35, 36, 30 }, order { single, single, single, single, single, single, double, double, double, double, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { -15302, 10, -4 }, { 15247, 10, -4 }, { -35703, 10, -4 }, { 35635, 10, -4 }, { -16843, 10, -4 }, { 16783, 10, -4 }, { -10288, 10, -4 }, { 1055, 10, -3 }, { -75327, 10, -4 }, { 75256, 10, -4 }, { -75739, 10, -4 }, { 75664, 10, -4 }, { -29061, 10, -4 }, { 28998, 10, -4 }, { -69609, 10, -4 }, { 69537, 10, -4 }, { -28585, 10, -4 }, { 28845, 10, -4 }, { -35606, 10, -4 }, { 35541, 10, -4 }, { -55767, 10, -4 }, { 55701, 10, -4 }, { -49197, 10, -4 }, { 49129, 10, -4 }, { -35157, 10, -4 }, { 35097, 10, -4 }, { -48748, 10, -4 }, { 48685, 10, -4 }, { -7096, 10, -4 }, { 7359, 10, -4 }, { -54696, 10, -4 }, { 54625, 10, -4 }, { -29754, 10, -4 }, { 29648, 10, -4 }, { -53537, 10, -4 }, { 53473, 10, -4 } }, y { { 5332, 10, -4 }, { 532, 10, -3 }, { -29674, 10, -4 }, { -29684, 10, -4 }, { -19301, 10, -4 }, { -19313, 10, -4 }, { 5332, 10, -4 }, { 5323, 10, -4 }, { 17223, 10, -4 }, { 17215, 10, -4 }, { -4725, 10, -4 }, { -4733, 10, -4 }, { -19147, 10, -4 }, { -19158, 10, -4 }, { 6131, 10, -4 }, { 6124, 10, -4 }, { 5331, 10, -4 }, { 5321, 10, -4 }, { -6614, 10, -4 }, { -6625, 10, -4 }, { 5859, 10, -4 }, { 585, 10, -3 }, { -6351, 10, -4 }, { -636, 10, -3 }, { 17541, 10, -4 }, { 17531, 10, -4 }, { 17805, 10, -4 }, { 17795, 10, -4 }, { 5327, 10, -4 }, { 5328, 10, -4 }, { -1565, 10, -3 }, { -15659, 10, -4 }, { 26887, 10, -4 }, { 26833, 10, -4 }, { 275, 10, -2 }, { 27491, 10, -4 } }, z { { 8906, 10, -4 }, { -8958, 10, -4 }, { 4255, 10, -4 }, { -4246, 10, -4 }, { 857, 10, -3 }, { -8595, 10, -4 }, { -13987, 10, -4 }, { 1401, 10, -3 }, { -4892, 10, -4 }, { 4905, 10, -4 }, { -4987, 10, -4 }, { 5022, 10, -4 }, { 5763, 10, -4 }, { -5773, 10, -4 }, { -3582, 10, -4 }, { 3599, 10, -4 }, { 5837, 10, -4 }, { -5798, 10, -4 }, { 4234, 10, -4 }, { -4248, 10, -4 }, { -415, 10, -4 }, { 414, 10, -4 }, { 1107, 10, -4 }, { -1104, 10, -4 }, { 4315, 10, -4 }, { -4353, 10, -4 }, { 1189, 10, -4 }, { -121, 10, -3 }, { -2252, 10, -4 }, { 2275, 10, -4 }, { -145, 10, -4 }, { 165, 10, -4 }, { 556, 10, -3 }, { -5629, 10, -4 }, { 83, 10, -4 }, { -108, 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 "002F020000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1151034, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 81538, 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 18201714085920277056", "10595046 47 18272654511060628409", "10835480 77 18412544314394585177", "11315181 36 17846502560546807649", "11719270 70 18342737408517611278", "12166972 35 13470683754766059331", "12516196 113 18060701684433246233", "12616971 3 16588311630357155062", "13383668 254 16199878383121773275", "13533116 47 18272651195292920419", "13583140 156 18060420252347939361", "14251764 18 18342458136384142409", "15183329 4 18409170987071895665", "15461852 350 17917993922706484261", "15849732 13 17748828527799319829", "18335252 98 18411423938712315195", "18608769 82 18337396049965786395", "20511986 3 18410846668330509635", "21033648 29 18129365160024409264", "21150785 3 15770056142002438080", "21859007 373 17532080597503177437", "22224240 67 18411696604515643432", "23559900 14 18341889749086800185", "249057 3 18261112997422337853", "300161 21 18410012130419971569", "3004659 81 18335704905685254426", "3545911 37 18410858758668664173", "3633792 109 18338233753008102197", "4073 2 18114750429444378850", "4325135 7 18343018891419300124", "4340502 62 18272089396865176508", "4403749 210 18198056092228047634", "5104073 3 18336839588668407763", "59755656 215 18409735032589922716", "67856867 119 18262523731313474412" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52703, 10, -2 }, { 2015, 10, -2 }, { 233, 10, -2 }, { 88, 10, -2 }, { 18, 10, -2 }, { 145, 10, -2 }, { 0, 10, 0 }, { -576, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 75, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1151659, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2807, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 53, 78, 109, 84, 54, 40, 26, 111, 17, 64, 44, 7, 96, 6, 93, 27, 102, 2, 22, 65, 95, 5, 11, 85, 98, 8, 87, 28, 104, 20, 61, 12, 71, 76, 35, 19, 47, 81, 82, 77, 74, 49, 30, 72, 100, 101, 4, 62, 37, 38, 88, 79, 18, 14, 3, 73, 13, 10, 90, 94, 91, 9, 105, 33, 48, 36, 59, 15, 41, 67, 106, 89, 32, 50, 107, 21, 108, 34, 42, 43, 86, 57, 52, 68, 29, 56, 97, 103, 66, 92, 51, 83, 46, 99, 39, 16, 31, 55, 75, 63, 25, 70, 60, 45, 110, 69, 58, 80, 23, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.23", "10 -0.52", "11 -0.52", "12 -0.52", "13 0.91", "14 0.91", "15 0.91", "16 0.91", "17 0.08", "18 0.08", "19 0.13", "2 -0.23", "20 0.13", "21 0.13", "22 0.13", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.72", "3 -0.52", "30 0.72", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.52", "5 -0.52", "6 -0.52", "7 -0.57", "8 -0.57", "9 -0.52" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 10 acceptor", "1 10 anion", "1 11 acceptor", "1 12 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "1 9 anion", "6 17 19 21 23 25 27 rings", "6 18 20 22 24 26 28 rings" } } }, count { heavy-atom 30, 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 } } }