PC-Compounds ::= { { id { id cid 43346344 }, 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 }, element { s, n, n, 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, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 11, 7, 8, 11, 11, 30, 31, 5, 6, 9, 17, 7, 18, 19, 8, 20, 21, 22, 23, 24, 25, 10, 26, 27, 12, 13, 14, 28, 15, 29, 16, 32, 16, 33, 34 }, order { double, 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, 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 }, conformers { { x { { 45191, 10, -4 }, { 28292, 10, -4 }, { 5049, 10, -3 }, { 656, 10, -4 }, { 574, 10, -3 }, { 12011, 10, -4 }, { 18046, 10, -4 }, { 24219, 10, -4 }, { -11245, 10, -4 }, { -23961, 10, -4 }, { 41127, 10, -4 }, { -32018, 10, -4 }, { -27697, 10, -4 }, { -43812, 10, -4 }, { -3949, 10, -3 }, { -47548, 10, -4 }, { -242, 10, -3 }, { -1959, 10, -4 }, { 8277, 10, -4 }, { 14875, 10, -4 }, { 8597, 10, -4 }, { 21481, 10, -4 }, { 15277, 10, -4 }, { 21971, 10, -4 }, { 32114, 10, -4 }, { -12683, 10, -4 }, { -9427, 10, -4 }, { -29207, 10, -4 }, { -2158, 10, -3 }, { 48346, 10, -4 }, { 60348, 10, -4 }, { -50084, 10, -4 }, { -42411, 10, -4 }, { -56732, 10, -4 } }, y { { 18641, 10, -4 }, { -181, 10, -4 }, { -5984, 10, -4 }, { -6404, 10, -4 }, { 8105, 10, -4 }, { -15941, 10, -4 }, { 9492, 10, -4 }, { -14165, 10, -4 }, { -7804, 10, -4 }, { -2831, 10, -4 }, { 3573, 10, -4 }, { -11584, 10, -4 }, { 10531, 10, -4 }, { -6976, 10, -4 }, { 15141, 10, -4 }, { 6387, 10, -4 }, { -9158, 10, -4 }, { 14897, 10, -4 }, { 11358, 10, -4 }, { -1398, 10, -3 }, { -26347, 10, -4 }, { 19857, 10, -4 }, { 7214, 10, -4 }, { -17363, 10, -4 }, { -20645, 10, -4 }, { -18343, 10, -4 }, { -2585, 10, -4 }, { -22012, 10, -4 }, { 17447, 10, -4 }, { -14647, 10, -4 }, { -4147, 10, -4 }, { -1379, 10, -3 }, { 25539, 10, -4 }, { 9976, 10, -4 } }, z { { -4461, 10, -4 }, { 3641, 10, -4 }, { 4319, 10, -4 }, { -1832, 10, -4 }, { -1559, 10, -4 }, { -5892, 10, -4 }, { 7367, 10, -4 }, { 3101, 10, -4 }, { -11293, 10, -4 }, { -4984, 10, -4 }, { 1396, 10, -4 }, { 2299, 10, -4 }, { -6413, 10, -4 }, { 8151, 10, -4 }, { -562, 10, -4 }, { 6721, 10, -4 }, { 8358, 10, -4 }, { 2223, 10, -4 }, { -11729, 10, -4 }, { -16307, 10, -4 }, { -5382, 10, -4 }, { 7419, 10, -4 }, { 17744, 10, -4 }, { 13342, 10, -4 }, { -812, 10, -4 }, { -1403, 10, -3 }, { -20778, 10, -4 }, { 3506, 10, -4 }, { -12144, 10, -4 }, { 9122, 10, -4 }, { 2753, 10, -4 }, { 13825, 10, -4 }, { -1694, 10, -4 }, { 11274, 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 "029569A800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 434914, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10366900 7 18339918324832883363", "11089746 13 16988550295491673280", "11401426 45 10159697988800866134", "12251169 10 18408044026698326063", "12507560 40 18337957788284268559", "13214271 11 18409727361852139695", "13675066 3 18272928341032072610", "13760787 5 18410565210992253646", "13897977 58 18409452522346972965", "14252887 29 15357974534531096506", "14341114 176 18187653517537411801", "15196674 1 18411136943705376036", "15219456 202 18340488868156608551", "15239154 128 18410574011227632372", "15653759 3 18260831475648924985", "1601671 61 18201721751940969496", "17349148 13 11458421327978208788", "17862501 102 11025789903738895940", "18186145 218 17822282484034328670", "18222031 100 12035441740748904362", "19784866 170 18409170987092832221", "19784866 9 18411979135701030674", "200 152 18130493207351212839", "20645477 70 17845372154649786958", "21065199 12 18333735680729159819", "21652331 79 18409166631801276453", "22646028 28 12035449428339424475", "231179 274 17917993862592642406", "23402539 116 12031794642935479347", "23403322 49 8646769993481844189", "23557571 272 16153982452616547382", "23559900 14 18193555571375284198", "2916195 48 17774148149961676968", "293599 30 18272653502128188672", "32948 21 11887682757647250019", "4028521 119 12967134870159892331", "42 15 18260268538169065811", "449060 50 18409168796675290095", "5104073 3 18408601482903266904", "633830 44 18410570700045081446", "6430166 295 18130784564245837332", "76465 3 9655305812946250588", "77779 3 18335420162085307738", "960060 61 12751245839387212280" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32316, 10, -2 }, { 1079, 10, -2 }, { 171, 10, -2 }, { 91, 10, -2 }, { 17, 10, -1 }, { 18, 10, -2 }, { -6, 10, -2 }, { 291, 10, -2 }, { 201, 10, -2 }, { 54, 10, -2 }, { -15, 10, -2 }, { -26, 10, -2 }, { -4, 10, -2 }, { -12, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 65894, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1881, 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 "2012.02.08" }, value ivec { 3, 31, 12, 27, 34, 19, 33, 11, 36, 8, 13, 22, 15, 20, 7, 10, 35, 4, 21, 30, 16, 1, 5, 23, 32, 26, 29, 28, 6, 2, 14, 25, 9, 17, 18, 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 { "20", "1 -0.38", "10 -0.14", "11 0.5", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.66", "28 0.15", "29 0.15", "3 -0.8", "30 0.37", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "7 0.3", "8 0.3", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "4", "1 1 acceptor", "1 3 donor", "6 10 12 13 14 15 16 rings", "6 2 4 5 6 7 8 rings" } } }, count { heavy-atom 16, 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 2 } } }