PC-Compounds ::= { { id { id cid 2733579 }, 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 }, element { br, cl, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 24 }, aid2 { 23, 21, 14, 15, 14, 17, 11, 30, 12, 31, 13, 32, 16, 36, 16, 19, 20, 34, 12, 13, 25, 14, 26, 15, 27, 28, 16, 29, 18, 20, 19, 21, 22, 33, 23, 24, 35, 24, 37 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, double, single, single, single } }, stereo { tetrahedral { center 11, above 5, top 13, bottom 12, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 14, bottom 11, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 11, bottom 15, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 4, bottom 12, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 13, bottom 16, below 29, parity clockwise, 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, 34, 35, 36, 37 }, conformers { { x { { -60913, 10, -4 }, { -27485, 10, -4 }, { 18916, 10, -4 }, { -2215, 10, -4 }, { 3725, 10, -3 }, { 8562, 10, -4 }, { 51423, 10, -4 }, { 50884, 10, -4 }, { 33772, 10, -4 }, { -20282, 10, -4 }, { 30927, 10, -4 }, { 16653, 10, -4 }, { 3926, 10, -3 }, { 10518, 10, -4 }, { 31726, 10, -4 }, { 38556, 10, -4 }, { -11699, 10, -4 }, { -25665, 10, -4 }, { -30923, 10, -4 }, { -8512, 10, -4 }, { -34533, 10, -4 }, { -4466, 10, -3 }, { -48299, 10, -4 }, { -53263, 10, -4 }, { 30789, 10, -4 }, { 16495, 10, -4 }, { 41959, 10, -4 }, { 9323, 10, -4 }, { 30636, 10, -4 }, { 46304, 10, -4 }, { 12711, 10, -4 }, { 49172, 10, -4 }, { 849, 10, -4 }, { -21059, 10, -4 }, { -48532, 10, -4 }, { 55546, 10, -4 }, { -63967, 10, -4 } }, y { { 18107, 10, -4 }, { 20693, 10, -4 }, { -6151, 10, -4 }, { 3736, 10, -4 }, { 29908, 10, -4 }, { 26448, 10, -4 }, { 5093, 10, -4 }, { -20285, 10, -4 }, { -23514, 10, -4 }, { -22817, 10, -4 }, { 17626, 10, -4 }, { 17417, 10, -4 }, { 6148, 10, -4 }, { 3454, 10, -4 }, { -7051, 10, -4 }, { -1777, 10, -3 }, { -4878, 10, -4 }, { -3222, 10, -4 }, { -14717, 10, -4 }, { -16856, 10, -4 }, { 6834, 10, -4 }, { -16667, 10, -4 }, { 5022, 10, -4 }, { -6557, 10, -4 }, { 17344, 10, -4 }, { 20873, 10, -4 }, { 832, 10, -3 }, { 997, 10, -4 }, { -1057, 10, -3 }, { 29681, 10, -4 }, { 35225, 10, -4 }, { 3163, 10, -4 }, { -2195, 10, -3 }, { -31863, 10, -4 }, { -25678, 10, -4 }, { -27292, 10, -4 }, { -796, 10, -3 } }, z { { 8106, 10, -4 }, { 11465, 10, -4 }, { 4752, 10, -4 }, { 4835, 10, -4 }, { -238, 10, -3 }, { -807, 10, -3 }, { -7685, 10, -4 }, { 1439, 10, -4 }, { 16147, 10, -4 }, { -925, 10, -3 }, { -6014, 10, -4 }, { -538, 10, -4 }, { -305, 10, -4 }, { -1605, 10, -4 }, { -1381, 10, -4 }, { 648, 10, -3 }, { 38, 10, -4 }, { -45, 10, -4 }, { -5981, 10, -4 }, { -5595, 10, -4 }, { 429, 10, -3 }, { -7806, 10, -4 }, { 2529, 10, -4 }, { -3429, 10, -4 }, { -1698, 10, -3 }, { 9873, 10, -4 }, { 10104, 10, -4 }, { -12263, 10, -4 }, { -11715, 10, -4 }, { -5926, 10, -4 }, { -7503, 10, -4 }, { -16946, 10, -4 }, { -7401, 10, -4 }, { -1369, 10, -3 }, { -12443, 10, -4 }, { 6479, 10, -4 }, { -4794, 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 "0029B60B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 580517, 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 { 86498, 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 { "10062212 137 18272926137977918783", "10595046 47 18268428108722307399", "10906281 52 17969510475755324992", "12107183 9 18195528078144731747", "12236239 1 18411982455293967019", "12553582 1 18189885440685998146", "12633257 1 18341896247292846701", "12670546 56 18271522086834394085", "12788726 201 17845947255266096809", "13073987 5 18339923822343425827", "13167823 11 18411698811543647927", "13533116 47 18339357573728579051", "13583140 156 18114759208262372049", "13785724 45 17907864993937870343", "14341114 176 18334583447112290475", "14739800 52 17844797269409674136", "15042514 8 17686892822863504762", "15183329 4 18412824673133096501", "15196674 1 18413108385772047717", "15250474 111 18341600564470161503", "15442244 35 18411418393102297416", "17349148 13 17989485225585924583", "17492 89 18339361984497189303", "17818456 19 18201722803923166201", "17844677 252 18337116752004348115", "1813 80 17822861857795354558", "18335252 114 18335689513488323917", "18681886 176 17917712452752519652", "20511986 3 18272076232310788384", "20645477 70 18409165528400772382", "20715895 44 18198062470291957553", "21033648 29 16732973229037107165", "21065198 48 18411699915513474559", "21267235 1 18340215166717334190", "21421861 104 18114450194293118984", "23402539 116 18060416915802026109", "23557571 272 16701751470779300089", "23559900 14 17775015561129262332", "23598288 3 18057605563259352375", "2838139 119 18116704120517016741", "3004659 81 18343023281034093086", "335352 9 18341332197996544413", "345986 75 18044360644052912712", "34934 24 18340205288809336108", "350125 39 18340488876841735449", "3680242 22 18341340985520841505", "4073 2 18042411394377905034", "4214541 1 18341896303101041157", "474 4 17897726693812977932", "5104073 3 18412262856961487963", "543358 83 18410013251838978510", "573450 72 18201433675573196635", "633830 44 18186235143575000915", "67856867 119 18341607170229550336", "9981440 41 17328297459913608401" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45565, 10, -2 }, { 1284, 10, -2 }, { 291, 10, -2 }, { 97, 10, -2 }, { 279, 10, -2 }, { 65, 10, -2 }, { -18, 10, -2 }, { 68, 10, -2 }, { -98, 10, -2 }, { -102, 10, -2 }, { 9, 10, -2 }, { -11, 10, -2 }, { -12, 10, -2 }, { -257, 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 { 969698, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2593, 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 { 2, 6, 44, 42, 46, 45, 31, 30, 33, 51, 24, 20, 52, 18, 23, 37, 12, 29, 35, 1, 41, 5, 19, 38, 53, 22, 14, 17, 10, 39, 4, 9, 21, 7, 25, 40, 15, 49, 28, 43, 32, 50, 47, 34, 27, 11, 3, 8, 26, 16, 13, 48, 36 } } } } }, 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 -0.11", "10 0.03", "11 0.28", "12 0.28", "13 0.28", "14 0.56", "15 0.34", "16 0.66", "17 0.06", "19 -0.15", "2 -0.18", "20 -0.3", "21 0.18", "22 -0.15", "23 0.11", "24 -0.15", "3 -0.56", "30 0.4", "31 0.4", "32 0.4", "33 0.15", "34 0.27", "35 0.15", "36 0.5", "37 0.15", "4 -0.34", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.65", "9 -0.57" } }, { 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 { 42, 10, -1 } }, { 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 { "17", "1 1 hydrophobe", "1 10 cation", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "3 8 9 16 anion", "5 10 17 18 19 20 rings", "6 18 19 21 22 23 24 rings", "6 3 11 12 13 14 15 rings" } } }, count { heavy-atom 24, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }