PC-Compounds ::= { { id { id cid 1841696 }, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, element { f, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 11, 11, 12, 13, 13, 14, 15, 15, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 25, 5, 13, 11, 15, 16, 9, 10, 9, 16, 10, 35, 10, 12, 16, 14, 12, 18, 26, 14, 20, 27, 17, 19, 21, 22, 19, 28, 29, 30, 31, 32, 23, 33, 24, 34, 25, 36, 25, 37 }, order { single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 8, ltop 10, lbottom 16, right 12, rtop 11, rbottom 26, parity same, 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, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 68941, 10, -4 }, { -34221, 10, -4 }, { 14121, 10, -4 }, { -31036, 10, -4 }, { -31359, 10, -4 }, { -42525, 10, -4 }, { -9106, 10, -4 }, { -18888, 10, -4 }, { -42157, 10, -4 }, { -19194, 10, -4 }, { 4714, 10, -4 }, { -7857, 10, -4 }, { -47484, 10, -4 }, { -53152, 10, -4 }, { 24127, 10, -4 }, { -31248, 10, -4 }, { 35672, 10, -4 }, { 7793, 10, -4 }, { 20722, 10, -4 }, { -53821, 10, -4 }, { 46568, 10, -4 }, { 36107, 10, -4 }, { 57789, 10, -4 }, { 47326, 10, -4 }, { 58167, 10, -4 }, { -7665, 10, -4 }, { -62969, 10, -4 }, { 1852, 10, -4 }, { 26683, 10, -4 }, { -5404, 10, -3 }, { -48167, 10, -4 }, { -6411, 10, -3 }, { 46585, 10, -4 }, { 27866, 10, -4 }, { -11729, 10, -4 }, { 66234, 10, -4 }, { 47629, 10, -4 } }, y { { -18828, 10, -4 }, { -19678, 10, -4 }, { 9905, 10, -4 }, { 29167, 10, -4 }, { -6976, 10, -4 }, { 9791, 10, -4 }, { -6294, 10, -4 }, { 12645, 10, -4 }, { -1911, 10, -4 }, { -1142, 10, -4 }, { 16379, 10, -4 }, { 20193, 10, -4 }, { -2155, 10, -3 }, { -11522, 10, -4 }, { 8011, 10, -4 }, { 17989, 10, -4 }, { 1094, 10, -4 }, { 18886, 10, -4 }, { 13353, 10, -4 }, { -34507, 10, -4 }, { -14, 10, -2 }, { -3196, 10, -4 }, { -8119, 10, -4 }, { -9915, 10, -4 }, { -12376, 10, -4 }, { 30081, 10, -4 }, { -10572, 10, -4 }, { 23949, 10, -4 }, { 13346, 10, -4 }, { -35768, 10, -4 }, { -42816, 10, -4 }, { -35123, 10, -4 }, { 1787, 10, -4 }, { -1473, 10, -4 }, { -15645, 10, -4 }, { -10038, 10, -4 }, { -13234, 10, -4 } }, z { { -12265, 10, -4 }, { 6521, 10, -4 }, { -188, 10, -3 }, { -1487, 10, -3 }, { 1736, 10, -4 }, { -10337, 10, -4 }, { 10028, 10, -4 }, { -2506, 10, -4 }, { -4782, 10, -4 }, { 3749, 10, -4 }, { 4916, 10, -4 }, { -1724, 10, -4 }, { 2267, 10, -4 }, { -4572, 10, -4 }, { 7118, 10, -4 }, { -9774, 10, -4 }, { 2123, 10, -4 }, { 17727, 10, -4 }, { 19326, 10, -4 }, { 5825, 10, -4 }, { 10524, 10, -4 }, { -11179, 10, -4 }, { 567, 10, -3 }, { -16031, 10, -4 }, { -7608, 10, -4 }, { -6237, 10, -4 }, { -8804, 10, -4 }, { 25201, 10, -4 }, { 28343, 10, -4 }, { 16694, 10, -4 }, { 1493, 10, -4 }, { 2135, 10, -4 }, { 20917, 10, -4 }, { -18059, 10, -4 }, { 13334, 10, -4 }, { 12223, 10, -4 }, { -26367, 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 "001C1A2000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 753949, 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 { 45804, 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 { "10369192 42 17977932816365924328", "10981352 41 18057038232487060335", "11545043 162 18412821400077957409", "11796584 16 18337665305216616522", "11809386 21 18114175315726817899", "12236239 1 16588302744159873268", "12342043 65 18270961362016787531", "12422481 6 14763808359328228713", "12623949 98 17912091847774239135", "12633257 1 16415200130191974061", "12954195 1 18336823096685242757", "13103583 49 14764342756212497732", "13402501 40 18343586256483589870", "13540713 4 18268130097985227649", "13544653 18 17561361747665911192", "13673619 4 18340211877151927361", "13690498 29 18260833713026290703", "13757389 114 17969501498978655125", "13782708 43 18271803574986527287", "13914758 101 16559033762625906225", "13955234 65 17700971304463159944", "14123256 34 18201728357674705854", "14251751 18 18410856581352217502", "14294032 229 17605544450361442109", "14347332 77 18186796993879572691", "14790565 3 17474949823042785049", "14849402 71 13541589061589288634", "14950920 106 16271365352489942219", "15183329 4 16298386830253446290", "15510800 12 17916874496154646574", "17870717 6 18335700507739015717", "193927 3 17988932154231461092", "20374829 77 18409445886226699328", "21033650 10 17895476921276844424", "21065201 7 18335968814198550777", "21267235 1 18187082906306599555", "21307412 95 18409160044239401223", "21623969 137 17704070694803101822", "21682296 61 18201722898892825687", "22393880 68 18334850589698517472", "2297311 6 18187082880188532003", "23379529 103 18191590963366575651", "23559900 14 18336818779779204949", "2838139 119 14634866436179441054", "3004659 81 18260550030863637982", "3089732 80 18341897415192193918", "314194 84 17275094025555154308", "329604 57 18413113870561342444", "3737641 26 16127267572100725358", "437815 12 18202561787404034121", "44062 13 18408882923699573583", "46194498 28 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double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2523, 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, 5, 2, 6, 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 { "34", "1 -0.19", "10 0.49", "11 0.09", "12 -0.11", "13 -0.06", "14 -0.14", "15 0.09", "16 0.77", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.06", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.19", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.28", "33 0.15", "34 0.15", "35 0.4", "36 0.15", "37 0.15", "4 -0.57", "5 -0.12", "6 -0.66", "7 -0.85", "8 0.03", "9 0.49" } }, { 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 { 22, 10, -1 } }, { 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 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "3 5 7 10 cation", "5 2 5 9 13 14 rings", "5 3 11 15 18 19 rings", "6 17 21 22 23 24 25 rings", "6 5 6 8 9 10 16 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }