PC-Compounds ::= { { id { id cid 1480420 }, 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 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 19, 19, 19 }, aid2 { 17, 19, 3, 6, 8, 14, 8, 13, 18, 7, 9, 10, 11, 12, 13, 20, 15, 21, 16, 22, 14, 18, 23, 24, 17, 25, 17, 26, 27, 28, 29 }, order { single, single, single, single, single, double, single, double, triple, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 52359, 10, -4 }, { -1211, 10, -3 }, { -10969, 10, -4 }, { -29208, 10, -4 }, { -58789, 10, -4 }, { -1795, 10, -4 }, { 12395, 10, -4 }, { -25538, 10, -4 }, { -498, 10, -3 }, { 18595, 10, -4 }, { 19632, 10, -4 }, { -32957, 10, -4 }, { -19507, 10, -4 }, { -23512, 10, -4 }, { 32024, 10, -4 }, { 33062, 10, -4 }, { 39258, 10, -4 }, { -47126, 10, -4 }, { 59163, 10, -4 }, { 213, 10, -3 }, { 13089, 10, -4 }, { 1493, 10, -3 }, { -21997, 10, -4 }, { -25182, 10, -4 }, { 36797, 10, -4 }, { 38085, 10, -4 }, { 5481, 10, -3 }, { 69465, 10, -4 }, { 59667, 10, -4 } }, y { { 6359, 10, -4 }, { 1023, 10, -4 }, { 14587, 10, -4 }, { -15914, 10, -4 }, { 10617, 10, -4 }, { -8523, 10, -4 }, { -4627, 10, -4 }, { -2823, 10, -4 }, { -2155, 10, -3 }, { -3427, 10, -4 }, { -2133, 10, -4 }, { 8761, 10, -4 }, { -24517, 10, -4 }, { 19055, 10, -4 }, { 262, 10, -4 }, { 1557, 10, -4 }, { 2756, 10, -4 }, { 9779, 10, -4 }, { 876, 10, -3 }, { -29703, 10, -4 }, { -5326, 10, -4 }, { -3019, 10, -4 }, { -35234, 10, -4 }, { 29724, 10, -4 }, { 1182, 10, -4 }, { 3348, 10, -4 }, { 17225, 10, -4 }, { 11513, 10, -4 }, { -29, 10, -3 } }, z { { -314, 10, -3 }, { -201, 10, -4 }, { -902, 10, -4 }, { 1326, 10, -4 }, { 786, 10, -4 }, { 4, 10, -4 }, { -826, 10, -4 }, { 464, 10, -4 }, { 843, 10, -4 }, { -13264, 10, -4 }, { 10838, 10, -4 }, { 66, 10, -4 }, { 15, 10, -2 }, { -768, 10, -4 }, { -14041, 10, -4 }, { 10064, 10, -4 }, { -2377, 10, -4 }, { 461, 10, -4 }, { 917, 10, -3 }, { 1025, 10, -4 }, { -22446, 10, -4 }, { 20604, 10, -4 }, { 219, 10, -3 }, { -1276, 10, -4 }, { -23759, 10, -4 }, { 19509, 10, -4 }, { 14589, 10, -4 }, { 6685, 10, -4 }, { 15319, 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 "001696E400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 561573, 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 { 35651, 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 { "10411042 1 17761774366299343075", "10498660 4 18410857650698840797", "11132069 177 18408892827741183853", "12236239 1 17675925417244921618", "12390115 104 18128829538489274457", "12403259 118 17530973462514159349", "12403814 3 17313100844071459445", "12616971 3 17022903484324645166", "12730499 353 17632301167820527022", "12788726 201 17318475432733487386", "13140716 1 18264213672263853281", "13583140 156 16588023515899256501", "13911987 19 16486699185988855448", "13965767 371 17464823367958153636", "14739800 52 17974851989301084876", "15375358 24 17988926677989682286", "17539 30 17913479414279627871", "17980427 23 18263360442350045900", "19862831 5 13470401171566186900", "200 152 15502648347232985162", "20279233 1 17917436427535588702", "20510252 161 18341900692388832355", "20645477 56 18411421712911446732", "20645477 70 16629973118587959198", "21033648 29 17702931665392232320", "22224240 67 18410865339671275137", "23402539 116 18340762723602789006", "23557571 272 18200879594336916326", "23559900 14 18343029869999378158", "2916195 48 18201716245339462481", "3472631 163 18335987548903840388", "350125 39 17976262335509864951", "3545911 37 18410014312796114508", "474 4 16879642711515874100", "5104073 3 18408888412531096218", "573450 72 18260819441277493754", "59755656 520 18409724054137101815", "7364860 26 18125158225766044703", "77492 1 17531246201194937270", "8863177 126 12030060782715220501" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36522, 10, -2 }, { 1095, 10, -2 }, { 187, 10, -2 }, { 99, 10, -2 }, { 374, 10, -2 }, { 83, 10, -2 }, { 13, 10, -2 }, { -565, 10, -2 }, { -119, 10, -2 }, { -204, 10, -2 }, { -11, 10, -2 }, { 115, 10, -2 }, { 0, 10, 0 }, { 33, 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 { 804416, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1954, 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, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.02", "13 0.38", "14 0.14", "15 -0.15", "16 -0.15", "17 0.08", "18 0.54", "19 0.28", "2 0.6", "20 0.15", "21 0.15", "22 0.15", "23 0.06", "24 0.15", "25 0.15", "26 0.15", "3 -0.71", "4 -0.58", "5 -0.56", "6 -0.06", "7 0.03", "8 -0.03", "9 -0.14" } }, { 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 { 2, 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 { "7", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 2 3 8 12 14 rings", "6 2 4 6 8 9 13 rings", "6 7 10 11 15 16 17 rings" } } }, count { heavy-atom 19, 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 } } }