PC-Compounds ::= { { id { id cid 5459864 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9 }, aid2 { 10, 17, 10, 11, 18, 11, 6, 15, 16, 7, 10, 8, 12, 9, 13, 11, 14 }, order { single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single } }, stereo { planar { left 6, ltop 5, lbottom 10, right 7, rtop 8, rbottom 12, parity same, type planar }, planar { left 8, ltop 7, lbottom 13, right 9, rtop 14, rbottom 11, parity opposite, type planar } }, 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 }, conformers { { x { { 39847, 10, -4 }, { 30053, 10, -4 }, { -424, 10, -2 }, { -3505, 10, -3 }, { 17382, 10, -4 }, { 16377, 10, -4 }, { 5086, 10, -4 }, { -8411, 10, -4 }, { -19267, 10, -4 }, { 29126, 10, -4 }, { -32743, 10, -4 }, { 5677, 10, -4 }, { -9547, 10, -4 }, { -18565, 10, -4 }, { 9097, 10, -4 }, { 26529, 10, -4 }, { 48316, 10, -4 }, { -51398, 10, -4 } }, y { { 4297, 10, -4 }, { -16182, 10, -4 }, { -951, 10, -3 }, { 12002, 10, -4 }, { 17423, 10, -4 }, { 3804, 10, -4 }, { -3542, 10, -4 }, { 1787, 10, -4 }, { -6083, 10, -4 }, { -4001, 10, -4 }, { 7, 10, -4 }, { -14414, 10, -4 }, { 12584, 10, -4 }, { -16911, 10, -4 }, { 23221, 10, -4 }, { 21764, 10, -4 }, { -654, 10, -4 }, { -5602, 10, -4 } }, z { { 5, 10, -4 }, { 3, 10, -4 }, { -8, 10, -4 }, { 7, 10, -4 }, { -8, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 5, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 0, 10, 0 }, { -5, 10, -4 }, { -2, 10, -4 }, { 9, 10, -4 }, { -9, 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 "00534F9800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 226512, 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 { 40713, 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 18202566155243141390", "11062470 55 17988924470212968306", "12932764 1 17560794472300114285", "14144814 61 18412826863091670067", "14252887 29 18130794430223897454", "14325111 11 18410575084853086915", "15477762 27 18410575102122672446", "190213 19 16950286208539702735", "1986462 14 18334296444549411311", "20279233 1 17968101936260135274", "20645477 70 18340204085844518742", "20871998 22 18055636119064739886", "22485316 2 18409726248849234103", "23402539 116 18130498683302633309", "23402655 69 18411415094593846605", "93112 12 18410574019769762887" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 19792, 10, -2 }, { 767, 10, -2 }, { 128, 10, -2 }, { 57, 10, -2 }, { 273, 10, -2 }, { 15, 10, -2 }, { 0, 10, 0 }, { -7, 10, -1 }, { 0, 10, 0 }, { -41, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 390062, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1167, 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, 6, 8, 4, 7, 5, 2, 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 { "18", "1 -0.65", "10 0.71", "11 0.71", "12 0.15", "13 0.15", "14 0.15", "15 0.4", "16 0.4", "17 0.5", "18 0.5", "2 -0.57", "3 -0.65", "4 -0.57", "5 -0.9", "6 0.11", "7 -0.15", "8 -0.15", "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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 1 2 10 anion", "3 3 4 11 anion" } } }, count { heavy-atom 11, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }