PC-Compounds ::= { { id { id cid 279009 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 20, 20, 20 }, aid2 { 7, 8, 6, 10, 21, 5, 7, 11, 8, 12, 7, 9, 9, 22, 13, 14, 16, 23, 17, 24, 18, 25, 19, 26, 18, 19, 20, 17, 27, 28, 29, 30, 31, 32, 33 }, order { double, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, 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, 30, 31, 32, 33 }, conformers { { x { { -11719, 10, -4 }, { -1683, 10, -3 }, { 10824, 10, -4 }, { -26163, 10, -4 }, { -27598, 10, -4 }, { -1172, 10, -4 }, { -12928, 10, -4 }, { -15889, 10, -4 }, { -2815, 10, -4 }, { 23391, 10, -4 }, { -37371, 10, -4 }, { -402, 10, -2 }, { 34709, 10, -4 }, { 25833, 10, -4 }, { 49574, 10, -4 }, { -49924, 10, -4 }, { -51336, 10, -4 }, { 47578, 10, -4 }, { 38702, 10, -4 }, { 63334, 10, -4 }, { 10184, 10, -4 }, { 5483, 10, -4 }, { -36543, 10, -4 }, { -4154, 10, -3 }, { 33361, 10, -4 }, { 17666, 10, -4 }, { -58608, 10, -4 }, { -61119, 10, -4 }, { 55966, 10, -4 }, { 40139, 10, -4 }, { 64362, 10, -4 }, { 70825, 10, -4 }, { 65585, 10, -4 } }, y { { 24818, 10, -4 }, { -27867, 10, -4 }, { 10605, 10, -4 }, { 6281, 10, -4 }, { -7467, 10, -4 }, { 4164, 10, -4 }, { 12724, 10, -4 }, { -15773, 10, -4 }, { -9004, 10, -4 }, { 601, 10, -3 }, { 14078, 10, -4 }, { -13442, 10, -4 }, { 10988, 10, -4 }, { -4002, 10, -4 }, { -3566, 10, -4 }, { 8099, 10, -4 }, { -5632, 10, -4 }, { 6282, 10, -4 }, { -8708, 10, -4 }, { -859, 10, -3 }, { 20362, 10, -4 }, { -15484, 10, -4 }, { 24805, 10, -4 }, { -24129, 10, -4 }, { 18669, 10, -4 }, { -8077, 10, -4 }, { 14161, 10, -4 }, { -1026, 10, -3 }, { 10354, 10, -4 }, { -16352, 10, -4 }, { -11686, 10, -4 }, { -8, 10, -2 }, { -17155, 10, -4 } }, z { { -1376, 10, -4 }, { 5899, 10, -4 }, { 4621, 10, -4 }, { -952, 10, -4 }, { 945, 10, -4 }, { 3599, 10, -4 }, { 285, 10, -4 }, { 4204, 10, -4 }, { 5368, 10, -4 }, { 2072, 10, -4 }, { -406, 10, -3 }, { -246, 10, -4 }, { 9048, 10, -4 }, { -7693, 10, -4 }, { -3234, 10, -4 }, { -5247, 10, -4 }, { -334, 10, -3 }, { 6438, 10, -4 }, { -10301, 10, -4 }, { -6031, 10, -4 }, { 7358, 10, -4 }, { 8027, 10, -4 }, { -5591, 10, -4 }, { 1193, 10, -4 }, { 16644, 10, -4 }, { -13616, 10, -4 }, { -7657, 10, -4 }, { -4267, 10, -4 }, { 12021, 10, -4 }, { -17892, 10, -4 }, { -16487, 10, -4 }, { -425, 10, -3 }, { 401, 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 "000441E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 702297, 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 { 35542, 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 { "10 15 18130774695603092352", "10366900 7 18060425711836733512", "11315181 36 17988647397978747384", "11458722 379 18407759231395540395", "12236239 1 17022619775817227768", "12788726 201 18270961224277459248", "12954195 1 18270402668017701816", "13288520 33 18413109454744105389", "13402501 40 18343866610826828918", "13533116 47 13758082861899468372", "13544592 145 18341611537926141832", "13862211 1 18408597085147093787", "14115302 16 18186806919369587460", "14386348 63 18272654558378725334", "14573314 32 18412262826500960484", "14790565 3 17405434300004365329", "15042514 8 18190465059639740347", "15099037 51 18408603673452599053", "15196674 1 18411418444457249696", "15375358 24 18272088318353806670", "15880784 105 16916780833550701806", "15961568 22 18042402599061343468", "17844677 252 18202569479332122504", "17870717 6 18412273821559339543", "19141452 34 18060138795026040047", "19489759 90 18408040697528959486", "200 152 16988843865112061464", "20279233 1 18272376386210785718", "20374829 77 18412824689753841687", "20645477 70 17632582630576824806", "21065201 7 18334850654017623154", "21267235 1 18336270124009110019", "21279426 13 18267867177081885391", "21637258 2 15984808386043727615", "2215653 11 18272649039192684950", "2297311 6 18410299102949838812", "23175994 123 17632297895329812793", "23402539 116 18410569582936677605", "23536379 177 16917350316697921961", "23557571 272 18341897355437029340", "23559900 14 18412542145968870240", "239999 70 18273496776260078662", "26918003 58 17775284963105871290", "2871803 45 18411983546822425426", "3004659 81 18333452020062481702", "335352 9 18409166624007524365", "351380 180 18343018895930519190", "3545911 37 18408041792724624774", "3759504 43 17240484723685701451", "4214541 1 18413108346632201304", "5104073 3 18341894112641340840", "5283173 99 18341047428284636376", "542803 24 16660363679845569524", "559249 180 18260824857088978506", "59755656 215 18408602530770259095", "59755656 520 16443066096967579386", "69090 78 18273210910882695350", "9709674 26 18268428112621694114" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39487, 10, -2 }, { 1262, 10, -2 }, { 192, 10, -2 }, { 86, 10, -2 }, { 879, 10, -2 }, { 25, 10, -2 }, { 3, 10, -2 }, { 149, 10, -2 }, { 251, 10, -2 }, { -137, 10, -2 }, { -2, 10, -1 }, { 48, 10, -2 }, { 6, 10, -2 }, { 113, 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 { 873235, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2107, 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, 5, 8, 7, 6, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 0.1", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.14", "21 0.4", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.6", "30 0.15", "4 0.09", "5 0.09", "6 0.11", "7 0.47", "8 0.47", "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 { 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 2 acceptor", "1 3 cation", "1 3 donor", "6 10 13 14 15 18 19 rings", "6 4 5 11 12 16 17 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 20, 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 3 } } }