PC-Compounds ::= { { id { id cid 8689 }, 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, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 3, 4, 23, 3, 7, 5, 6, 8, 16, 9, 17, 11, 12, 10, 18, 10, 19, 20, 13, 21, 14, 22, 15, 24, 15, 25, 26 }, order { single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, 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 { { 10374, 10, -4 }, { -10454, 10, -4 }, { -1116, 10, -4 }, { 22801, 10, -4 }, { 34651, 10, -4 }, { 23482, 10, -4 }, { -22764, 10, -4 }, { 4702, 10, -3 }, { 35853, 10, -4 }, { 47621, 10, -4 }, { -28902, 10, -4 }, { -28902, 10, -4 }, { -41175, 10, -4 }, { -41177, 10, -4 }, { -47313, 10, -4 }, { 34334, 10, -4 }, { 1452, 10, -3 }, { 56184, 10, -4 }, { 36327, 10, -4 }, { 57252, 10, -4 }, { -24203, 10, -4 }, { -24204, 10, -4 }, { 10055, 10, -4 }, { -45954, 10, -4 }, { -45958, 10, -4 }, { -56871, 10, -4 } }, y { { -10319, 10, -4 }, { -11674, 10, -4 }, { -3363, 10, -4 }, { -3843, 10, -4 }, { -1129, 10, -3 }, { 10135, 10, -4 }, { -5038, 10, -4 }, { -4842, 10, -4 }, { 16581, 10, -4 }, { 9092, 10, -4 }, { -1796, 10, -4 }, { -1655, 10, -4 }, { 4831, 10, -4 }, { 497, 10, -3 }, { 8212, 10, -4 }, { -22158, 10, -4 }, { 16285, 10, -4 }, { -10671, 10, -4 }, { 27433, 10, -4 }, { 14112, 10, -4 }, { -4394, 10, -4 }, { -4143, 10, -4 }, { -2044, 10, -3 }, { 7355, 10, -4 }, { 7603, 10, -4 }, { 1337, 10, -3 } }, z { { 55, 10, -4 }, { 64, 10, -4 }, { 17, 10, -4 }, { 19, 10, -4 }, { 1, 10, -3 }, { -5, 10, -4 }, { 29, 10, -4 }, { -2, 10, -3 }, { -35, 10, -4 }, { -42, 10, -4 }, { -1207, 10, -3 }, { 12089, 10, -4 }, { -1211, 10, -3 }, { 12049, 10, -4 }, { -5, 10, -3 }, { 29, 10, -4 }, { 2, 10, -4 }, { -25, 10, -4 }, { -53, 10, -4 }, { -66, 10, -4 }, { -21521, 10, -4 }, { 21569, 10, -4 }, { 87, 10, -4 }, { -21531, 10, -4 }, { 21439, 10, -4 }, { -8, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000021F100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 433776, 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 { 15223, 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 { "10014705 185 18334571369558577223", "10680689 15 17603587439136379323", "11089746 13 17704067417859125512", "11471102 20 18411980265530468014", "12236239 1 17775283850435151919", "12596602 18 14273741763205412052", "13675066 3 17603588529831134690", "14252887 29 11963381926202386944", "17834072 33 18202278143210194279", "17870717 6 14045747036517637509", "18186145 218 18408325492795185594", "19433438 15 17703790323026311653", "19489759 90 15554447379304399275", "200 152 17775563139247037653", "20300324 65 16845570924734436185", "20325693 3 15698002938175070965", "20432913 95 8790887393012190004", "20645477 56 17967250901322580551", "20645477 70 18411417268095685838", "21033648 29 18041265621668355413", "212847 35 18334577945422669068", "231179 274 18260544520051364458", "23402539 116 16845571998228457192", "23402655 69 18272932760848760980", "23403322 49 11527952253080646965", "23559900 14 16299227891380394115", "300161 21 17775279465531875650", "3268164 11 15769773520744174577", "3545911 37 18410296929796457810", "474 4 18342459239853192346", "4921388 177 15267341859957471213", "5104073 3 18336261349143063706", "542803 24 17918276449944712155", "5924683 9 17459195234544976291", "602551 16 15792023319500256256", "633830 44 18201729417972387382", "90127 26 17749111084263971316", "9971528 1 17988642965836144278" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29375, 10, -2 }, { 1182, 10, -2 }, { 127, 10, -2 }, { 101, 10, -2 }, { 125, 10, -2 }, { 19, 10, -2 }, { 0, 10, 0 }, { 296, 10, -2 }, { -2, 10, -2 }, { 111, 10, -2 }, { 0, 10, 0 }, { -143, 10, -2 }, { 6, 10, -2 }, { -1, 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 { 626814, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1627, 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, 6, 7, 3, 4, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.46", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.18", "20 0.15", "21 0.15", "22 0.15", "23 0.4", "24 0.15", "25 0.15", "26 0.15", "3 -0.04", "4 0.1", "5 -0.15", "6 -0.15", "7 0.18", "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 { "3", "1 1 donor", "6 4 5 6 8 9 10 rings", "6 7 11 12 13 14 15 rings" } } }, count { heavy-atom 15, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }