PC-Compounds ::= { { id { id cid 53449888 }, 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, 38, 39, 40, 41, 42 }, element { br, o, o, o, n, n, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 25, 25, 25 }, aid2 { 23, 9, 21, 25, 24, 39, 6, 8, 9, 10, 26, 9, 10, 11, 12, 14, 20, 13, 27, 15, 28, 16, 19, 17, 29, 18, 22, 21, 30, 18, 31, 32, 23, 33, 34, 35, 24, 36, 37, 38, 24, 40, 41, 42 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 9, lbottom 10, right 11, rtop 13, rbottom 27, parity any, 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, 38, 39, 40, 41, 42 }, conformers { { x { { -51775, 10, -4 }, { 17798, 10, -4 }, { -49988, 10, -4 }, { -62924, 10, -4 }, { 23677, 10, -4 }, { 16092, 10, -4 }, { 1212, 10, -4 }, { 37479, 10, -4 }, { 15054, 10, -4 }, { 2618, 10, -4 }, { -9723, 10, -4 }, { 44833, 10, -4 }, { -2365, 10, -3 }, { 44059, 10, -4 }, { 5877, 10, -3 }, { -30364, 10, -4 }, { 57995, 10, -4 }, { 65351, 10, -4 }, { -30123, 10, -4 }, { -7211, 10, -4 }, { -43552, 10, -4 }, { 66634, 10, -4 }, { -4331, 10, -3 }, { -50025, 10, -4 }, { -48927, 10, -4 }, { 20207, 10, -4 }, { -8812, 10, -4 }, { 39835, 10, -4 }, { 38742, 10, -4 }, { -25387, 10, -4 }, { 63127, 10, -4 }, { 76204, 10, -4 }, { -24857, 10, -4 }, { -4625, 10, -4 }, { -17778, 10, -4 }, { 67649, 10, -4 }, { 61751, 10, -4 }, { 76649, 10, -4 }, { -65852, 10, -4 }, { -54624, 10, -4 }, { -38476, 10, -4 }, { -5311, 10, -3 } }, y { { 23417, 10, -4 }, { 14826, 10, -4 }, { -18203, 10, -4 }, { -1847, 10, -4 }, { 1067, 10, -4 }, { -5843, 10, -4 }, { 4352, 10, -4 }, { 1317, 10, -4 }, { 777, 10, -3 }, { -4117, 10, -4 }, { 8903, 10, -4 }, { -966, 10, -3 }, { 6132, 10, -4 }, { 12555, 10, -4 }, { -94, 10, -2 }, { -4839, 10, -4 }, { 12815, 10, -4 }, { 1837, 10, -4 }, { 1448, 10, -3 }, { -9141, 10, -4 }, { -7462, 10, -4 }, { -21134, 10, -4 }, { 11858, 10, -4 }, { 887, 10, -4 }, { -30568, 10, -4 }, { -10607, 10, -4 }, { 15261, 10, -4 }, { -18537, 10, -4 }, { 21449, 10, -4 }, { -11388, 10, -4 }, { 21595, 10, -4 }, { 2167, 10, -4 }, { 23034, 10, -4 }, { -1538, 10, -3 }, { -7672, 10, -4 }, { -28499, 10, -4 }, { -25905, 10, -4 }, { -18148, 10, -4 }, { 4893, 10, -4 }, { -38124, 10, -4 }, { -33778, 10, -4 }, { -29651, 10, -4 } }, z { { -19741, 10, -4 }, { 17634, 10, -4 }, { 12549, 10, -4 }, { -5437, 10, -4 }, { -727, 10, -4 }, { -10037, 10, -4 }, { 3276, 10, -4 }, { -201, 10, -4 }, { 8082, 10, -4 }, { -838, 10, -3 }, { 9445, 10, -4 }, { -4669, 10, -4 }, { 5495, 10, -4 }, { 4796, 10, -4 }, { -4139, 10, -4 }, { 10891, 10, -4 }, { 5326, 10, -4 }, { 858, 10, -4 }, { -3613, 10, -4 }, { -15935, 10, -4 }, { 7179, 10, -4 }, { -8918, 10, -4 }, { -7325, 10, -4 }, { -1929, 10, -4 }, { 552, 10, -3 }, { -17941, 10, -4 }, { 18224, 10, -4 }, { -8475, 10, -4 }, { 8026, 10, -4 }, { 18012, 10, -4 }, { 914, 10, -3 }, { 1324, 10, -4 }, { -78, 10, -2 }, { -2446, 10, -3 }, { -14489, 10, -4 }, { -886, 10, -4 }, { -17484, 10, -4 }, { -12198, 10, -4 }, { -11813, 10, -4 }, { 10998, 10, -4 }, { 497, 10, -3 }, { -4554, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032F94A000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1037783, 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 { 40596, 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 { "10 15 18342166817991346864", "11089746 13 16443063915424931228", "11315181 36 18260272953374646025", "11545043 162 18334858333350608929", "11796584 16 18335137553411772306", "12166972 35 18272934925396948200", "12236239 1 15410894072378907249", "12616971 3 16200435792329699856", "13583140 156 18411975871473105551", "13782708 43 18409450306107171858", "13862211 1 17418092096726338596", "14251764 18 16343978105763504962", "14848160 23 18411421708985770650", "14849402 71 14476381799465594922", "15183329 4 15140682483845068354", "17349148 13 16415482657741646624", "17844677 252 18259991491282973700", "17980427 23 16515693238308062239", "18222031 100 17095527318424414990", "18335252 98 18339368573498539874", "19377110 9 15482676745180462166", "19489759 90 17967251996718504569", "200 152 17132111334403212209", "20197701 30 18408885131381919986", "20567600 75 18408888429821442118", "21033648 29 18270101483473214153", "21267235 1 17846509093719325462", "21279426 13 18411703149714038918", "21623969 137 17846505837290414790", "21641784 216 12108066613999632566", "21682296 61 17702394961657188390", "220451 1 17676771980899981816", "22061861 79 18413109442233652444", "22393880 68 18260824891047504587", "2303208 19 18411708690200374850", "23081809 10 15697998539922967936", "23402539 116 16877942750147498565", "23522609 53 15194736751941486416", "23559900 14 18335979852459576361", "23569914 2 17467017142848761892", "24771293 8 16371015148288492116", "314194 84 17275384283491870454", "34797466 226 18186527626468663948", "4073 2 18410017619404091387", "465052 167 18059864969649580598", "5104073 3 17846504690924173738", "5283173 99 18187923932979110237", "531348 171 18041275461796847379", "59755656 215 18114463370941780138", "7495541 125 18272375329506568888" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49286, 10, -2 }, { 1783, 10, -2 }, { 217, 10, -2 }, { 139, 10, -2 }, { 1207, 10, -2 }, { 9, 10, -1 }, { 18, 10, -2 }, { 305, 10, -2 }, { 281, 10, -2 }, { -283, 10, -2 }, { 23, 10, -2 }, { -7, 10, -1 }, { -26, 10, -2 }, { 327, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1058209, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2795, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 16, 14, 17, 12, 8, 13, 7, 18, 2, 10, 4, 6, 11, 9, 3, 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 { "36", "1 -0.11", "10 0.1", "11 -0.18", "12 -0.15", "13 0.03", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.3", "21 0.08", "22 0.14", "23 0.11", "24 0.08", "25 0.28", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.45", "4 -0.53", "5 -0.16", "6 -0.52", "7 0.01", "8 0.12", "9 0.62" } }, { 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 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 donor", "5 5 6 7 9 10 rings", "6 13 16 19 21 23 24 rings", "6 8 12 14 15 17 18 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 5 } } }