PC-Compounds ::= { { id { id cid 16195585 }, 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 }, element { o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22 }, aid2 { 10, 16, 15, 39, 15, 5, 6, 9, 7, 11, 10, 23, 24, 8, 12, 9, 15, 25, 26, 27, 13, 28, 14, 29, 14, 30, 31, 17, 18, 19, 20, 21, 32, 22, 33, 34, 35, 36, 22, 37, 38 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -18871, 10, -4 }, { 18703, 10, -4 }, { 32819, 10, -4 }, { 9856, 10, -4 }, { 17803, 10, -4 }, { 1099, 10, -4 }, { 24607, 10, -4 }, { 20465, 10, -4 }, { 11397, 10, -4 }, { -12932, 10, -4 }, { 19471, 10, -4 }, { 33517, 10, -4 }, { 28362, 10, -4 }, { 35287, 10, -4 }, { 24649, 10, -4 }, { -2804, 10, -3 }, { -29782, 10, -4 }, { -35683, 10, -4 }, { -39164, 10, -4 }, { -21691, 10, -4 }, { -45067, 10, -4 }, { -46807, 10, -4 }, { 714, 10, -4 }, { 564, 10, -3 }, { 5905, 10, -4 }, { -19025, 10, -4 }, { -1211, 10, -3 }, { 14103, 10, -4 }, { 39015, 10, -4 }, { 29881, 10, -4 }, { 42145, 10, -4 }, { -34891, 10, -4 }, { -40624, 10, -4 }, { -11594, 10, -4 }, { -2104, 10, -3 }, { -26164, 10, -4 }, { -51071, 10, -4 }, { -54123, 10, -4 }, { 21719, 10, -4 } }, y { { 1824, 10, -4 }, { -33838, 10, -4 }, { -27329, 10, -4 }, { 568, 10, -3 }, { 11609, 10, -4 }, { 1266, 10, -3 }, { 1366, 10, -4 }, { -10898, 10, -4 }, { -7919, 10, -4 }, { 14523, 10, -4 }, { 25117, 10, -4 }, { 4747, 10, -4 }, { 2823, 10, -3 }, { 18217, 10, -4 }, { -24211, 10, -4 }, { 1088, 10, -4 }, { -10733, 10, -4 }, { 12336, 10, -4 }, { -11304, 10, -4 }, { -22871, 10, -4 }, { 11763, 10, -4 }, { -56, 10, -4 }, { 6688, 10, -4 }, { 22286, 10, -4 }, { -14271, 10, -4 }, { 20007, 10, -4 }, { 20432, 10, -4 }, { 32987, 10, -4 }, { -2894, 10, -4 }, { 38627, 10, -4 }, { 20884, 10, -4 }, { 21645, 10, -4 }, { -20435, 10, -4 }, { -21831, 10, -4 }, { -24432, 10, -4 }, { -31923, 10, -4 }, { 20496, 10, -4 }, { -505, 10, -4 }, { -42838, 10, -4 } }, z { { 14165, 10, -4 }, { 7061, 10, -4 }, { -9523, 10, -4 }, { 12977, 10, -4 }, { 3426, 10, -4 }, { 22144, 10, -4 }, { -3195, 10, -4 }, { 2716, 10, -4 }, { 12625, 10, -4 }, { 1653, 10, -3 }, { 173, 10, -4 }, { -13572, 10, -4 }, { -10155, 10, -4 }, { -16935, 10, -4 }, { -639, 10, -4 }, { 4008, 10, -4 }, { -3192, 10, -4 }, { 899, 10, -4 }, { -13497, 10, -4 }, { -5, 10, -4 }, { -9406, 10, -4 }, { -16604, 10, -4 }, { 31336, 10, -4 }, { 24696, 10, -4 }, { 19456, 10, -4 }, { 23804, 10, -4 }, { 7311, 10, -4 }, { 5359, 10, -4 }, { -18989, 10, -4 }, { -12939, 10, -4 }, { -24933, 10, -4 }, { 6433, 10, -4 }, { -19208, 10, -4 }, { -4095, 10, -4 }, { 10814, 10, -4 }, { -4253, 10, -4 }, { -11783, 10, -4 }, { -24619, 10, -4 }, { 4581, 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 "00F7200100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 527931, 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 { 40746, 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 { "10498660 4 18189891105599733413", "105312 117 17534647064085556340", "10764073 3 17620986016829370952", "10928967 22 17488735826460086127", "11069576 57 18058998506509537470", "11370993 70 18191861430009290565", "11578080 2 17914034427191528248", "12363563 72 16487251062994166457", "12553582 1 17704081689639694419", "12707595 3 17060336370477181441", "12788726 201 17488199105650271873", "12892183 10 9439134117095338732", "13004483 165 17538542337198434394", "13009979 54 17843975749344692402", "13134695 92 16155365612664175728", "15003188 105 17125881651580624783", "15163728 17 16661226861045570212", "16752209 62 17346602946026485201", "21033648 29 13047319061364256652", "21315764 21 18117546350169655573", "21634736 98 18269288888898867570", "21756936 100 8572697012011006402", "21864079 5 17458892740151364365", "22393880 68 18339646749439272564", "23114952 82 18259702281022371877", "235170 7 18040710424615641535", "23557571 272 16878803723802978193", "23559900 14 18341598301158922583", "23598291 2 18126863611191804504", "238 59 18260840340224229040", "25222932 49 16842726586842754063", "26353 1 17974018249615608422", "2838139 119 17169837914888828204", "3004659 81 18270391681770810023", "312425 83 18187074023670770741", "4280585 95 18195248806977679222", "46194498 28 18187641375817665469", "5281201 14 18187643570735889797", "5895379 119 17898265261089808365", "8988823 20 10519977172099484425" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43016, 10, -2 }, { 841, 10, -2 }, { 321, 10, -2 }, { 178, 10, -2 }, { 724, 10, -2 }, { 176, 10, -2 }, { 32, 10, -2 }, { -107, 10, -2 }, { -533, 10, -2 }, { -317, 10, -2 }, { -27, 10, -2 }, { 1, 10, -1 }, { -66, 10, -2 }, { -91, 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 { 939165, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2354, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 55, 75, 69, 60, 57, 58, 67, 66, 36, 80, 24, 68, 65, 73, 40, 45, 38, 32, 37, 48, 64, 10, 77, 46, 71, 54, 61, 34, 44, 17, 53, 79, 74, 59, 49, 63, 52, 56, 23, 25, 14, 30, 42, 16, 39, 21, 20, 31, 51, 26, 18, 22, 43, 13, 28, 76, 15, 41, 12, 4, 19, 50, 70, 62, 72, 83, 5, 47, 11, 8, 27, 3, 81, 7, 33, 82, 2, 35, 9, 29, 6, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.36", "10 0.28", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.81", "16 0.08", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.14", "21 -0.15", "22 -0.15", "25 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "39 0.5", "4 0.05", "5 -0.15", "6 0.26", "8 -0.09", "9 -0.3" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "3 2 3 15 anion", "5 4 5 7 8 9 rings", "6 16 17 18 19 21 22 rings", "6 5 7 11 12 13 14 rings" } } }, count { heavy-atom 22, 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 } } }