PC-Compounds ::= { { id { id cid 135342 }, 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 }, element { p, o, o, o, o, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 5, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11 }, aid2 { 2, 3, 4, 10, 22, 23, 12, 24, 12, 11, 20, 21, 9, 10, 13, 14, 11, 15, 16, 17, 18, 12, 19 }, order { single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 7, top 12, bottom 9, below 19, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 32413, 10, -4 }, { 33186, 10, -4 }, { 42294, 10, -4 }, { 34591, 10, -4 }, { -35539, 10, -4 }, { -4281, 10, -3 }, { -20926, 10, -4 }, { 4598, 10, -4 }, { -9073, 10, -4 }, { 16098, 10, -4 }, { -20747, 10, -4 }, { -34087, 10, -4 }, { 5488, 10, -4 }, { 557, 10, -3 }, { -10012, 10, -4 }, { -9573, 10, -4 }, { 15569, 10, -4 }, { 15242, 10, -4 }, { -19936, 10, -4 }, { -28924, 10, -4 }, { -22049, 10, -4 }, { 41136, 10, -4 }, { 5199, 10, -3 }, { -44223, 10, -4 } }, y { { -741, 10, -4 }, { 14775, 10, -4 }, { -8093, 10, -4 }, { -3752, 10, -4 }, { -1583, 10, -3 }, { 4044, 10, -4 }, { 17257, 10, -4 }, { 1272, 10, -4 }, { -3551, 10, -4 }, { -5614, 10, -4 }, { 2824, 10, -4 }, { -259, 10, -3 }, { -647, 10, -4 }, { 12104, 10, -4 }, { -156, 10, -3 }, { -14461, 10, -4 }, { -3411, 10, -4 }, { -1648, 10, -3 }, { 1059, 10, -4 }, { 21498, 10, -4 }, { 1909, 10, -3 }, { 19992, 10, -4 }, { -7254, 10, -4 }, { -1924, 10, -3 } }, z { { 767, 10, -4 }, { -3452, 10, -4 }, { -9602, 10, -4 }, { 1518, 10, -3 }, { 2488, 10, -4 }, { -5652, 10, -4 }, { 2127, 10, -4 }, { 1976, 10, -4 }, { -3003, 10, -4 }, { -5274, 10, -4 }, { 463, 10, -3 }, { -185, 10, -4 }, { 12735, 10, -4 }, { 646, 10, -4 }, { -13765, 10, -4 }, { -1914, 10, -4 }, { -15997, 10, -4 }, { -414, 10, -3 }, { 15408, 10, -4 }, { 6808, 10, -4 }, { -7836, 10, -4 }, { -1049, 10, -4 }, { -8379, 10, -4 }, { -544, 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 "000210AE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -229035, 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 { 45767, 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 { "11062470 55 14345797149313346038", "11987891 27 17603860122009132051", "12162725 195 18409732846103714560", "12932764 1 17603583019725548270", "14123238 8 12535622773894293542", "14325111 11 18411984658601536294", "177051 138 18413672409219288710", "17834072 33 18334300907226049918", "17834076 25 15864074269002211094", "18186145 218 18186238433171627444", "190213 19 18273777150865337882", "1986462 14 18342746165248688972", "20645477 70 17131273437422398655", "22485316 2 17749103404783214315", "23048698 100 17676205766993071744", "23402539 116 18409720777066109071", "23557571 272 18130234744044870157", "23559900 14 18341614789580544078" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21648, 10, -2 }, { 882, 10, -2 }, { 123, 10, -2 }, { 89, 10, -2 }, { 54, 10, -2 }, { 27, 10, -2 }, { 18, 10, -2 }, { -8, 10, -1 }, { -46, 10, -2 }, { -38, 10, -2 }, { -4, 10, -2 }, { 71, 10, -2 }, { -9, 10, -2 }, { 14, 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 { 394067, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1378, 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 { 1, 30, 28, 2, 31, 32, 27, 22, 3, 15, 24, 17, 29, 19, 26, 13, 6, 14, 23, 18, 20, 9, 25, 12, 5, 4, 11, 8, 10, 21, 7, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 1.24", "11 0.33", "12 0.66", "2 -0.77", "20 0.36", "21 0.36", "22 0.5", "23 0.5", "24 0.5", "3 -0.77", "4 -0.7", "5 -0.65", "6 -0.57", "7 -0.99" } }, { 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 { 5, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "3 5 6 12 anion", "4 1 2 3 4 anion" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }