PC-Compounds ::= { { id { id cid 22276 }, 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 { n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11 }, aid2 { 3, 10, 18, 3, 4, 5, 12, 13, 14, 6, 7, 15, 16, 17, 8, 19, 9, 20, 11, 21, 11, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 5, below 12, 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 { { -32405, 10, -4 }, { -8789, 10, -4 }, { -18408, 10, -4 }, { 5678, 10, -4 }, { -11456, 10, -4 }, { 11762, 10, -4 }, { 12289, 10, -4 }, { 25027, 10, -4 }, { 25552, 10, -4 }, { -4117, 10, -3 }, { 31921, 10, -4 }, { -10304, 10, -4 }, { -16719, 10, -4 }, { -16091, 10, -4 }, { -20878, 10, -4 }, { -12412, 10, -4 }, { -3655, 10, -4 }, { -34789, 10, -4 }, { 6461, 10, -4 }, { 767, 10, -3 }, { 29985, 10, -4 }, { 30908, 10, -4 }, { -392, 10, -2 }, { -40107, 10, -4 }, { -51584, 10, -4 }, { 42243, 10, -4 } }, y { { 1525, 10, -4 }, { -4005, 10, -4 }, { 3637, 10, -4 }, { -1151, 10, -4 }, { -19112, 10, -4 }, { 10177, 10, -4 }, { -9976, 10, -4 }, { 12792, 10, -4 }, { -7359, 10, -4 }, { 9448, 10, -4 }, { 4024, 10, -4 }, { -446, 10, -4 }, { 509, 10, -4 }, { 14354, 10, -4 }, { -21226, 10, -4 }, { -23351, 10, -4 }, { -24578, 10, -4 }, { -8327, 10, -4 }, { 1706, 10, -3 }, { -188, 10, -2 }, { 2166, 10, -3 }, { -14151, 10, -4 }, { 20157, 10, -4 }, { 6708, 10, -4 }, { 771, 10, -3 }, { 6069, 10, -4 } }, z { { -791, 10, -4 }, { -653, 10, -3 }, { 2791, 10, -4 }, { -2781, 10, -4 }, { -6739, 10, -4 }, { -7795, 10, -4 }, { 5521, 10, -4 }, { -4359, 10, -4 }, { 8957, 10, -4 }, { 7707, 10, -4 }, { 4018, 10, -4 }, { -16825, 10, -4 }, { 13182, 10, -4 }, { 2257, 10, -4 }, { -11928, 10, -4 }, { 3317, 10, -4 }, { -12166, 10, -4 }, { 269, 10, -4 }, { -14308, 10, -4 }, { 9791, 10, -4 }, { -8198, 10, -4 }, { 15526, 10, -4 }, { 6568, 10, -4 }, { 18255, 10, -4 }, { 4821, 10, -4 }, { 6706, 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 "0000570400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 250413, 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 { 20297, 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 { "10219947 1 18334011657741387127", "10465860 228 17985841323982242681", "10980938 120 18260264148707221084", "11769659 78 8574449603000550452", "12138202 97 15626213662953871261", "12251169 10 18186805772829467201", "12932764 1 17895463800077265414", "14325111 11 18413390934347988703", "15775835 57 18411421743008152209", "15906896 17 18129657646653980815", "16945 1 18188755207014150830", "17844478 74 16732976509732738196", "18186145 218 14045747015010840631", "18511873 20 18411979152722566226", "20281407 28 13695586637660767753", "20361792 2 11891340893426529139", "20871998 22 17973999558076730690", "23402539 116 17060048225078701737", "2748010 2 17686316704207856214", "276578 36 18130512946245652707", "29004967 10 17022892450537811212" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22139, 10, -2 }, { 586, 10, -2 }, { 147, 10, -2 }, { 95, 10, -2 }, { 436, 10, -2 }, { 4, 10, -1 }, { 3, 10, -2 }, { -215, 10, -2 }, { 174, 10, -2 }, { 4, 10, -2 }, { -21, 10, -2 }, { -7, 10, -2 }, { 4, 10, -2 }, { -84, 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 { 443322, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1306, 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, 9, 6, 4, 8, 7, 5, 3, 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 { "16", "1 -0.9", "10 0.27", "11 -0.15", "18 0.36", "19 0.15", "2 0.14", "20 0.15", "21 0.15", "22 0.15", "26 0.15", "3 0.27", "4 -0.14", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 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 { "4", "1 1 cation", "1 1 donor", "1 5 hydrophobe", "6 4 6 7 8 9 11 rings" } } }, count { heavy-atom 11, 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 1 } } }