PC-Compounds ::= { { id { id cid 11801 }, 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 { cl, s, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 2, 3, 4, 9, 8, 16, 17, 7, 8, 10, 9, 11, 12, 13, 15, 18, 14, 19, 14, 20, 15, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, order { single, double, double, single, single, single, single, double, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, 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 { { -33566, 10, -4 }, { -31634, 10, -4 }, { -31776, 10, -4 }, { -41319, 10, -4 }, { 33355, 10, -4 }, { 8856, 10, -4 }, { -3866, 10, -4 }, { 20381, 10, -4 }, { -1539, 10, -3 }, { 9681, 10, -4 }, { -4689, 10, -4 }, { 19378, 10, -4 }, { -14386, 10, -4 }, { 6866, 10, -4 }, { -1874, 10, -4 }, { 40425, 10, -4 }, { 39557, 10, -4 }, { 19231, 10, -4 }, { -13964, 10, -4 }, { 28296, 10, -4 }, { -23138, 10, -4 }, { 6101, 10, -4 }, { -1095, 10, -4 }, { 35853, 10, -4 }, { 40259, 10, -4 }, { 50935, 10, -4 }, { 43174, 10, -4 }, { 32473, 10, -4 }, { 48076, 10, -4 } }, y { { -9759, 10, -4 }, { -1296, 10, -4 }, { -122, 10, -2 }, { 9456, 10, -4 }, { 116, 10, -3 }, { 3522, 10, -4 }, { -265, 10, -3 }, { -4501, 10, -4 }, { 5377, 10, -4 }, { 17537, 10, -4 }, { -16663, 10, -4 }, { -18411, 10, -4 }, { 19287, 10, -4 }, { -2448, 10, -3 }, { 25356, 10, -4 }, { 4404, 10, -4 }, { 3861, 10, -4 }, { 2271, 10, -3 }, { -22225, 10, -4 }, { -24629, 10, -4 }, { 25713, 10, -4 }, { -35313, 10, -4 }, { 36185, 10, -4 }, { 13035, 10, -4 }, { -4047, 10, -4 }, { 6815, 10, -4 }, { -5447, 10, -4 }, { 8505, 10, -4 }, { 10673, 10, -4 } }, z { { 16936, 10, -4 }, { -1575, 10, -4 }, { -1109, 10, -3 }, { -189, 10, -3 }, { 545, 10, -4 }, { -175, 10, -4 }, { -746, 10, -4 }, { -29, 10, -4 }, { -894, 10, -4 }, { 229, 10, -4 }, { -1154, 10, -4 }, { -436, 10, -4 }, { -482, 10, -4 }, { -998, 10, -4 }, { 76, 10, -4 }, { -11647, 10, -4 }, { 13329, 10, -4 }, { 691, 10, -4 }, { -125, 10, -3 }, { -301, 10, -4 }, { -57, 10, -3 }, { -1236, 10, -4 }, { 402, 10, -4 }, { -16595, 10, -4 }, { -18617, 10, -4 }, { -9733, 10, -4 }, { 17824, 10, -4 }, { 20277, 10, -4 }, { 12352, 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 "00002E1900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 680674, 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 { 15249, 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 { "10759866 29 17749114409106637618", "10967382 1 18411416181046317087", "11132069 177 18272365390878119706", "12236239 1 17676488367894707676", "12553582 1 18410578413294388349", "12596599 1 17561090232143041783", "12633257 1 17972628681946410035", "13140716 1 18194964281919294210", "13221675 6 18412265029755912134", "13538477 17 18041277781358631858", "13583140 156 16878492570285760160", "14178342 30 18195801869641883712", "14614273 12 18115862993177158453", "14787075 74 17751375086006086754", "14790565 3 18266478631288270700", "15309172 13 18342744022028619523", "15375358 24 18334290929758616609", "15536298 74 18200308810605714374", "16945 1 18410856594142069694", "18186145 218 17704076196271092458", "193761 8 17907013972053028932", "19591789 44 18120949552936657430", "20028762 73 17913216643970276895", "20510252 161 18272649026587910240", "20645477 70 18198901414316111175", "21501502 16 18123190091266782944", "21634736 98 17840290444034815951", "2334 1 17762617691273683206", "23388829 49 18412260631862524773", "23402539 116 18342446054772890942", "23419403 2 15163949056042459984", "23463225 33 18335134242181494562", "23493267 7 17821449062261783137", "23558518 356 17903355901104694625", "23559900 14 18116433640002241154", "2748010 2 18195528095240276094", "296302 2 16877949342658586348", "34934 24 18340195298594099365", "350125 39 18194966232340848342", "4072396 5 18262780892094563985", "43471831 8 18336541604191052858", "5104073 3 18267304236182473459", "537710 114 18408044013396952708", "53812653 166 18271798030051418360", "568465 68 18338531836169426171", "7364860 26 17984134860514325982", "81228 2 18118410531606944969", "8809292 202 18115877299950559099" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33885, 10, -2 }, { 662, 10, -2 }, { 238, 10, -2 }, { 105, 10, -2 }, { 45, 10, -2 }, { 13, 10, -2 }, { 29, 10, -2 }, { 2, 10, -2 }, { 48, 10, -2 }, { -19, 10, -2 }, { -8, 10, -2 }, { -4, 10, -2 }, { -17, 10, -2 }, { 23, 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 { 706608, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1956, 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, 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 { "21", "1 -0.19", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.37", "17 0.37", "18 0.15", "19 0.15", "2 1.49", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "3 -0.65", "4 -0.65", "5 -0.84", "8 0.1", "9 -0.01" } }, { 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 { 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 { "3", "1 5 cation", "6 6 7 8 11 12 14 rings", "6 6 7 9 10 13 15 rings" } } }, count { heavy-atom 17, 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 } } }