PC-Compounds ::= { { id { id cid 931356 }, 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 }, element { o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 9, 21, 8, 10, 7, 13, 22, 6, 8, 11, 10, 12, 8, 9, 10, 14, 23, 15, 24, 16, 17, 15, 25, 26, 18, 27, 19, 28, 20, 29, 20, 30, 31, 32, 33, 34 }, order { single, single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, 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, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { -10222, 10, -4 }, { 9341, 10, -4 }, { 14753, 10, -4 }, { -13171, 10, -4 }, { 23867, 10, -4 }, { 25338, 10, -4 }, { -1255, 10, -4 }, { 10558, 10, -4 }, { 336, 10, -4 }, { 13601, 10, -4 }, { 35114, 10, -4 }, { 38029, 10, -4 }, { -25781, 10, -4 }, { 4775, 10, -3 }, { 49206, 10, -4 }, { -37264, 10, -4 }, { -27158, 10, -4 }, { -49861, 10, -4 }, { -39755, 10, -4 }, { -51107, 10, -4 }, { -12318, 10, -4 }, { -12761, 10, -4 }, { 34252, 10, -4 }, { 39415, 10, -4 }, { 56462, 10, -4 }, { 5905, 10, -3 }, { -36443, 10, -4 }, { -18645, 10, -4 }, { -58702, 10, -4 }, { -40742, 10, -4 }, { -60919, 10, -4 }, { -14675, 10, -4 }, { -3644, 10, -4 }, { -20874, 10, -4 } }, y { { 17242, 10, -4 }, { -26172, 10, -4 }, { 26828, 10, -4 }, { -11358, 10, -4 }, { -7989, 10, -4 }, { 5832, 10, -4 }, { -4929, 10, -4 }, { -13995, 10, -4 }, { 8352, 10, -4 }, { 14657, 10, -4 }, { -16279, 10, -4 }, { 11403, 10, -4 }, { -7133, 10, -4 }, { -10706, 10, -4 }, { 3112, 10, -4 }, { -10549, 10, -4 }, { 596, 10, -4 }, { -6324, 10, -4 }, { 4817, 10, -4 }, { 1357, 10, -4 }, { 21238, 10, -4 }, { -20358, 10, -4 }, { -27085, 10, -4 }, { 22149, 10, -4 }, { -17149, 10, -4 }, { 7433, 10, -4 }, { -16525, 10, -4 }, { 3052, 10, -4 }, { -902, 10, -3 }, { 10694, 10, -4 }, { 462, 10, -3 }, { 1272, 10, -3 }, { 26628, 10, -4 }, { 28056, 10, -4 } }, z { { -2901, 10, -4 }, { -2943, 10, -4 }, { 951, 10, -4 }, { -501, 10, -3 }, { 37, 10, -4 }, { 1063, 10, -4 }, { -3061, 10, -4 }, { -2059, 10, -4 }, { -2054, 10, -4 }, { 63, 10, -4 }, { 1004, 10, -4 }, { 3055, 10, -4 }, { -758, 10, -4 }, { 2988, 10, -4 }, { 4012, 10, -4 }, { -8043, 10, -4 }, { 10861, 10, -4 }, { -3797, 10, -4 }, { 15108, 10, -4 }, { 7779, 10, -4 }, { -16294, 10, -4 }, { -9666, 10, -4 }, { 241, 10, -4 }, { 3883, 10, -4 }, { 3736, 10, -4 }, { 5557, 10, -4 }, { -17092, 10, -4 }, { 17161, 10, -4 }, { -9501, 10, -4 }, { 24187, 10, -4 }, { 11101, 10, -4 }, { -22767, 10, -4 }, { -20259, 10, -4 }, { -16502, 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 "000E361C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 812833, 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 { 40623, 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 { "10366900 7 18040439871329593730", "10688039 33 17967250875510832461", "10967382 1 18411132571987954934", "11132069 177 18411416219796124154", "11471102 20 18410290332695029710", "11796584 16 16226043375217193706", "12011746 2 18408605863907162070", "12107183 9 17410790063717928091", "12236239 1 17988924487867818519", "12251169 10 18342742926964621465", "12403814 3 18408038498769447941", "12670546 56 17775281690151095769", "13140716 1 18264772240844210986", "13544653 18 18260269624663864500", "13862211 1 18410005529409152690", "14386348 63 17603588538769170747", "14739800 52 17059202821392133552", "14790565 3 18121226634531752212", "15196674 1 18411417280542198492", "15209294 21 17917998247849145489", "15475509 8 17915490270991532276", "15527383 91 18407764737717726097", "15848702 151 17988649557846475262", "1601671 61 18342460343933821180", "16945 1 18410299128729906260", "17357779 13 18115010966339392733", "17980427 23 17203613683886206705", "1813 80 17822300071334705476", "19141452 34 18413388761094874839", "19591789 44 18339641131849188166", "200 152 18202556289988014639", "20028762 73 18131063857300957014", "20739085 24 18408895035576251268", "21033648 29 17677033729376920453", "21267235 1 18410296879011406086", "21421861 104 17824821144239318003", "21641784 216 17895773806938968892", "22182313 1 18266455404404885878", "22854114 59 18341895186050789691", "23175994 123 17458348554798867085", "23184049 59 18411141359116528623", "23402539 116 18260543424987886147", "23557571 272 17095796625141669572", "26918003 58 17458064871665601899", "2748010 2 18338503141830602724", "2871803 45 18186515475874067890", "3286 77 17774995851487566857", "345986 75 18268419149404717482", "34797466 226 15841274855954932057", "350125 39 18409729565065549388", "4340502 62 14620518942912613823", "465052 167 18186808001596000594", "474 4 18340207487479306843", "5104073 3 18410854317682783680" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40958, 10, -2 }, { 1011, 10, -2 }, { 216, 10, -2 }, { 102, 10, -2 }, { 244, 10, -2 }, { 47, 10, -2 }, { -2, 10, -2 }, { -184, 10, -2 }, { -239, 10, -2 }, { -112, 10, -2 }, { 5, 10, -1 }, { 102, 10, -2 }, { 28, 10, -2 }, { -12, 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 { 907677, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2173, 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 { 2, 7, 12, 3, 5, 1, 13, 9, 6, 11, 8, 10, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.36", "10 0.47", "11 -0.15", "12 -0.15", "13 0.1", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.28", "22 0.4", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.6", "5 0.09", "6 0.09", "7 0.11", "8 0.47", "9 0.09" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 13 16 17 18 19 20 rings", "6 5 6 11 12 14 15 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 21, 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 3 } } }