PC-Compounds ::= { { id { id cid 1198 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10 }, aid2 { 9, 18, 11, 19, 12, 20, 11, 13, 21, 12, 13, 9, 10, 11, 14, 12, 15, 13, 16, 17 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 14, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 12, below 15, parity any, 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 }, conformers { { x { { -4835, 10, -4 }, { -17239, 10, -4 }, { -18115, 10, -4 }, { -6552, 10, -4 }, { 36031, 10, -4 }, { -28194, 10, -4 }, { 25259, 10, -4 }, { 1613, 10, -4 }, { -4193, 10, -4 }, { 15927, 10, -4 }, { -7614, 10, -4 }, { -18086, 10, -4 }, { 25998, 10, -4 }, { 1691, 10, -4 }, { 2155, 10, -4 }, { 19066, 10, -4 }, { 16323, 10, -4 }, { -1066, 10, -3 }, { -23228, 10, -4 }, { -27105, 10, -4 }, { 42512, 10, -4 } }, y { { -3308, 10, -4 }, { 15056, 10, -4 }, { -17198, 10, -4 }, { 25, 10, -1 }, { -2521, 10, -4 }, { -10646, 10, -4 }, { -11582, 10, -4 }, { 3687, 10, -4 }, { -7514, 10, -4 }, { 8049, 10, -4 }, { 15731, 10, -4 }, { -11721, 10, -4 }, { -3033, 10, -4 }, { 33, 10, -3 }, { -16431, 10, -4 }, { 16449, 10, -4 }, { 11477, 10, -4 }, { 445, 10, -3 }, { 22819, 10, -4 }, { -2001, 10, -3 }, { -9772, 10, -4 } }, z { { 18666, 10, -4 }, { -12501, 10, -4 }, { -11728, 10, -4 }, { 4953, 10, -4 }, { 7055, 10, -4 }, { 7516, 10, -4 }, { -10785, 10, -4 }, { -3733, 10, -4 }, { 5122, 10, -4 }, { -256, 10, -4 }, { -2952, 10, -4 }, { 696, 10, -4 }, { -2055, 10, -4 }, { -14196, 10, -4 }, { 4856, 10, -4 }, { -6562, 10, -4 }, { 10157, 10, -4 }, { 1924, 10, -3 }, { -12212, 10, -4 }, { -14464, 10, -4 }, { 5776, 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 "000004AE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 147746, 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 { 56008, 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 { "10353120 184 17822008752619895527", "10702982 57 17533206471254853181", "12138202 97 18265321824985806604", "12716758 59 18195242213769485876", "13024252 1 17095533876259285497", "14713566 1 18191569874828991904", "16945 1 18189621535876806037", "19837323 101 18055068766073306345", "20871998 184 18342181029151593828", "21296965 67 18335703904978940955", "369184 2 16343705400329479378", "6333449 129 18340201886741628460", "81228 2 18335991882383364984" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22645, 10, -2 }, { 4, 10, 0 }, { 196, 10, -2 }, { 119, 10, -2 }, { 283, 10, -2 }, { 1, 10, 0 }, { 15, 10, -2 }, { -17, 10, -1 }, { -3, 10, -2 }, { -111, 10, -2 }, { -24, 10, -2 }, { -25, 10, -2 }, { -19, 10, -2 }, { 28, 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 { 448184, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1332, 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, 78, 89, 115, 120, 119, 134, 5, 111, 96, 139, 79, 109, 137, 72, 12, 83, 47, 66, 94, 121, 36, 122, 103, 126, 59, 82, 135, 107, 127, 141, 3, 62, 116, 117, 102, 108, 63, 34, 50, 53, 124, 75, 80, 55, 98, 18, 114, 90, 130, 77, 132, 95, 21, 69, 2, 140, 44, 67, 33, 92, 100, 27, 136, 54, 68, 91, 40, 57, 110, 41, 87, 133, 84, 15, 97, 138, 9, 118, 51, 99, 112, 46, 70, 131, 73, 24, 13, 129, 113, 105, 71, 32, 45, 14, 43, 93, 4, 76, 56, 123, 10, 86, 128, 101, 49, 29, 81, 106, 125, 30, 88, 74, 60, 64, 11, 26, 85, 8, 52, 22, 104, 48, 25, 23, 38, 19, 37, 39, 42, 65, 31, 58, 6, 17, 20, 16, 61, 28, 35, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.68", "10 0.06", "11 0.66", "12 0.66", "13 0.66", "18 0.4", "19 0.5", "2 -0.65", "20 0.5", "21 0.5", "3 -0.65", "4 -0.57", "5 -0.65", "6 -0.57", "7 -0.57", "8 0.06", "9 0.34" } }, { 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 2 4 11 anion", "3 3 6 12 anion", "3 5 7 13 anion" } } }, count { heavy-atom 13, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }