PC-Compounds ::= { { id { id cid 70635180 }, 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 { o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 15, 15, 16, 16, 18, 18, 19, 19, 20 }, aid2 { 14, 33, 17, 34, 14, 17, 6, 8, 9, 7, 14, 10, 11, 13, 21, 22, 12, 17, 15, 16, 12, 23, 24, 25, 26, 27, 18, 28, 19, 29, 20, 30, 20, 31, 32 }, order { single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, 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 { { -6227, 10, -4 }, { 41358, 10, -4 }, { -7836, 10, -4 }, { 43683, 10, -4 }, { 15783, 10, -4 }, { 1876, 10, -4 }, { -5904, 10, -4 }, { 24181, 10, -4 }, { 21912, 10, -4 }, { -2035, 10, -3 }, { 224, 10, -4 }, { 14132, 10, -4 }, { 30506, 10, -4 }, { -4434, 10, -4 }, { -26912, 10, -4 }, { -27716, 10, -4 }, { 36412, 10, -4 }, { -40839, 10, -4 }, { -41643, 10, -4 }, { -48204, 10, -4 }, { 31957, 10, -4 }, { 18454, 10, -4 }, { -5675, 10, -4 }, { 18759, 10, -4 }, { 2285, 10, -3 }, { 36302, 10, -4 }, { 37272, 10, -4 }, { -21322, 10, -4 }, { -22759, 10, -4 }, { -45949, 10, -4 }, { -47379, 10, -4 }, { -59048, 10, -4 }, { -10469, 10, -4 }, { 51124, 10, -4 } }, y { { -24002, 10, -4 }, { 15477, 10, -4 }, { -24075, 10, -4 }, { 5893, 10, -4 }, { -4295, 10, -4 }, { -5282, 10, -4 }, { 6241, 10, -4 }, { -16633, 10, -4 }, { 8214, 10, -4 }, { 5563, 10, -4 }, { 18751, 10, -4 }, { 19738, 10, -4 }, { -20608, 10, -4 }, { -18442, 10, -4 }, { 4341, 10, -4 }, { 613, 10, -3 }, { 9571, 10, -4 }, { 3688, 10, -4 }, { 5475, 10, -4 }, { 4255, 10, -4 }, { -15302, 10, -4 }, { -25174, 10, -4 }, { 27847, 10, -4 }, { 29561, 10, -4 }, { -2245, 10, -3 }, { -29816, 10, -4 }, { -12934, 10, -4 }, { 388, 10, -3 }, { 7074, 10, -4 }, { 2735, 10, -4 }, { 5914, 10, -4 }, { 3744, 10, -4 }, { -32828, 10, -4 }, { 16339, 10, -4 } }, z { { -10115, 10, -4 }, { -9778, 10, -4 }, { 12558, 10, -4 }, { 10701, 10, -4 }, { 1781, 10, -4 }, { 1379, 10, -4 }, { 252, 10, -4 }, { 2991, 10, -4 }, { 1054, 10, -4 }, { -177, 10, -4 }, { -474, 10, -4 }, { -73, 10, -4 }, { -10296, 10, -4 }, { 215, 10, -3 }, { -12425, 10, -4 }, { 11654, 10, -4 }, { 1434, 10, -4 }, { -12843, 10, -4 }, { 11237, 10, -4 }, { -1011, 10, -4 }, { 1059, 10, -3 }, { 6757, 10, -4 }, { -1346, 10, -4 }, { -614, 10, -4 }, { -17911, 10, -4 }, { -9067, 10, -4 }, { -14159, 10, -4 }, { -21742, 10, -4 }, { 21287, 10, -4 }, { -22379, 10, -4 }, { 20449, 10, -4 }, { -1335, 10, -4 }, { -9541, 10, -4 }, { -9444, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435CEAC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 731611, 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 { 45787, 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 { "10967382 1 18410573976835933616", "11132069 177 18410005546240375065", "11471102 20 18409728443551148605", "11680986 33 18339092544113339442", "12236239 1 17847059970150633281", "12403814 3 17531521078890917485", "13140716 1 18194117649772124160", "13380535 21 18337683004666307226", "13380535 76 18410851088252569546", "13583140 156 16660635276086451576", "15219456 202 17967812709199718893", "15309172 13 18408322198607945665", "15536298 74 18201720609157649038", "15848702 151 17845095056418570583", "16945 1 18412263964968324864", "17349148 13 18339910567979378952", "17980427 23 18044923817946506932", "1813 80 17555748611640760654", "18186145 218 18337956692608737063", "19422 9 17775001241950961655", "200 152 18272079497161095141", "204376 136 18333450967014642635", "20602899 9 16630536162477338110", "20645477 70 18339069381512578199", "20739085 24 18194425310694952945", "22182313 1 18269014109728874118", "23184049 59 18410294683454605105", "23227448 37 17751089221746749652", "23402539 116 18131626794326770996", "23557571 272 16298660595030560061", "23559900 14 16154274884060325402", "25 1 18410007749706433957", "2748010 2 18338530715246706438", "34934 24 18337103562159645816", "42630746 31 18411697668976566287", "474 4 18413389839084069937", "633830 44 18338802195828712039", "69090 78 18412539929132398339", "77492 1 17775001272163640009", "81228 2 17541647757429516043", "8272917 22 18340209571050122253", "9981440 41 16406719781970769681" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38811, 10, -2 }, { 808, 10, -2 }, { 229, 10, -2 }, { 115, 10, -2 }, { 238, 10, -2 }, { 109, 10, -2 }, { -5, 10, -2 }, { -221, 10, -2 }, { -36, 10, -2 }, { -174, 10, -2 }, { -11, 10, -2 }, { 58, 10, -2 }, { 16, 10, -2 }, { 12, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 84577, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2123, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 4, 3, 6, 7, 5, 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 -0.65", "11 -0.15", "12 -0.15", "14 0.63", "15 -0.15", "16 -0.15", "17 0.63", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "23 0.15", "24 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.5", "34 0.5", "4 -0.57", "5 -0.14", "6 0.09", "8 0.14", "9 0.09" } }, { 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 { 4, 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 { "9", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 1 3 14 anion", "3 2 4 17 anion", "6 10 15 16 18 19 20 rings", "6 5 6 7 9 11 12 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 1 } } }