PC-Compounds ::= { { id { id cid 107794 }, 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 }, element { o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13 }, aid2 { 10, 23, 12, 24, 14, 25, 15, 26, 14, 8, 21, 22, 8, 9, 16, 17, 14, 18, 10, 11, 13, 12, 19, 15, 15, 20 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 6, top 7, bottom 14, below 18, 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, 22, 23, 24, 25, 26 }, conformers { { x { { -2633, 10, -4 }, { 2952, 10, -3 }, { -2288, 10, -3 }, { 38865, 10, -4 }, { -2499, 10, -3 }, { -37291, 10, -4 }, { -1321, 10, -3 }, { -24127, 10, -4 }, { 723, 10, -4 }, { 5237, 10, -4 }, { 8739, 10, -4 }, { 21619, 10, -4 }, { 18116, 10, -4 }, { -23996, 10, -4 }, { 26308, 10, -4 }, { -14836, 10, -4 }, { -13858, 10, -4 }, { -23256, 10, -4 }, { 5086, 10, -4 }, { 21773, 10, -4 }, { -38756, 10, -4 }, { -44609, 10, -4 }, { 2274, 10, -4 }, { 24623, 10, -4 }, { -22884, 10, -4 }, { 40376, 10, -4 } }, y { { 24409, 10, -4 }, { -20165, 10, -4 }, { -1841, 10, -4 }, { 2641, 10, -4 }, { -19171, 10, -4 }, { 3332, 10, -4 }, { 1511, 10, -4 }, { 3775, 10, -4 }, { 1913, 10, -4 }, { 1335, 10, -3 }, { -933, 10, -3 }, { -9125, 10, -4 }, { 13554, 10, -4 }, { -7169, 10, -4 }, { 2317, 10, -4 }, { -8104, 10, -4 }, { 918, 10, -3 }, { 13509, 10, -4 }, { -18254, 10, -4 }, { 22471, 10, -4 }, { -5734, 10, -4 }, { 4382, 10, -4 }, { 31317, 10, -4 }, { -27099, 10, -4 }, { -8762, 10, -4 }, { 11344, 10, -4 } }, z { { -136, 10, -4 }, { 4366, 10, -4 }, { -20204, 10, -4 }, { -8489, 10, -4 }, { -5629, 10, -4 }, { 9121, 10, -4 }, { 13274, 10, -4 }, { 2726, 10, -4 }, { 7414, 10, -4 }, { 1032, 10, -4 }, { 8587, 10, -4 }, { 3236, 10, -4 }, { -4321, 10, -4 }, { -776, 10, -3 }, { -3218, 10, -4 }, { 18338, 10, -4 }, { 21111, 10, -4 }, { -215, 10, -3 }, { 136, 10, -2 }, { -9355, 10, -4 }, { 13543, 10, -4 }, { 2104, 10, -4 }, { -4909, 10, -4 }, { 9115, 10, -4 }, { -27155, 10, -4 }, { -12558, 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 "0001A5120000000F" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 315267, 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 { 45733, 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 { "11578080 2 17915150504107166737", "12500047 106 16271934757261880685", "12932764 1 18273494559176213488", "13764800 53 14851875908119099469", "13839132 238 15213284305936700815", "14128692 85 18130506443464511681", "14576447 43 18340203110712700151", "14993402 34 18272655623615140705", "15775835 57 18333736839964160855", "16945 1 18334574668077766184", "17844478 74 17022912241741972913", "18175812 5 14117796916377408160", "18186145 218 18188491384305748932", "20361792 2 18271515455447067789", "20645476 183 18272377485843986335", "22802520 49 16733814268968688975", "23114952 82 17168439164167274742", "232386 152 17489867167446322403", "23402539 116 18411985767515618572", "23419403 2 14717535412394375448", "23559900 14 16200157565086430972", "2748010 2 17757574197573351584", "353137 74 17967812704561964288", "528886 8 18408327695823096072", "63268167 104 18335136509581264128", "74978 22 18271518797306085805", "77492 1 18130795559425405913" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27437, 10, -2 }, { 546, 10, -2 }, { 178, 10, -2 }, { 122, 10, -2 }, { 5, 10, -2 }, { 12, 10, -2 }, { -29, 10, -2 }, { -124, 10, -2 }, { -92, 10, -2 }, { 49, 10, -2 }, { -3, 10, -2 }, { -77, 10, -2 }, { -11, 10, -2 }, { -74, 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 { 575683, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1546, 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 { 15, 14, 20, 9, 8, 17, 11, 10, 5, 18, 16, 2, 1, 12, 7, 13, 6, 19, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.53", "10 0.08", "11 -0.15", "12 0.08", "13 -0.15", "14 0.66", "15 0.08", "19 0.15", "2 -0.53", "20 0.15", "21 0.36", "22 0.36", "23 0.45", "24 0.45", "25 0.5", "26 0.45", "3 -0.65", "4 -0.53", "5 -0.57", "6 -0.99", "7 0.14", "8 0.33", "9 -0.14" } }, { 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 { 3, 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 donor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "3 3 5 14 anion", "6 9 10 11 12 13 15 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 25 } } }