PC-Compounds ::= { { id { id cid 67841934 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { o, n, n, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 12, 12, 14, 43, 15, 16, 19, 5, 6, 27, 28, 7, 29, 30, 8, 31, 32, 9, 33, 34, 10, 35, 36, 11, 37, 38, 12, 39, 40, 13, 41, 42, 21, 44, 16, 17, 18, 45, 46, 47, 20, 48, 22, 23, 20, 49, 50, 51, 52, 24, 53, 25, 54, 26, 55, 26, 56, 57 }, order { double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 10193, 10, -4 }, { 13623, 10, -4 }, { -22277, 10, -4 }, { 46689, 10, -4 }, { 44659, 10, -4 }, { 38453, 10, -4 }, { 30276, 10, -4 }, { 4068, 10, -3 }, { 24524, 10, -4 }, { 32263, 10, -4 }, { 10454, 10, -4 }, { 17394, 10, -4 }, { 511, 10, -3 }, { 674, 10, -4 }, { -33377, 10, -4 }, { -10057, 10, -4 }, { -153, 10, -3 }, { -33587, 10, -4 }, { -24677, 10, -4 }, { -14327, 10, -4 }, { -6054, 10, -4 }, { -33308, 10, -4 }, { -3406, 10, -3 }, { -33504, 10, -4 }, { -34256, 10, -4 }, { -33978, 10, -4 }, { 4431, 10, -3 }, { 57334, 10, -4 }, { 51114, 10, -4 }, { 48187, 10, -4 }, { 41108, 10, -4 }, { 27827, 10, -4 }, { 23737, 10, -4 }, { 3025, 10, -3 }, { 38735, 10, -4 }, { 51258, 10, -4 }, { 24141, 10, -4 }, { 31259, 10, -4 }, { 34593, 10, -4 }, { 34515, 10, -4 }, { 3706, 10, -4 }, { 10659, 10, -4 }, { 2077, 10, -3 }, { 10643, 10, -4 }, { -32614, 10, -4 }, { -42854, 10, -4 }, { -9584, 10, -4 }, { 6646, 10, -4 }, { -34831, 10, -4 }, { -16175, 10, -4 }, { -9442, 10, -4 }, { -11934, 10, -4 }, { -32933, 10, -4 }, { -34373, 10, -4 }, { -33284, 10, -4 }, { -34642, 10, -4 }, { -34131, 10, -4 } }, y { { -22892, 10, -4 }, { -24774, 10, -4 }, { -1811, 10, -3 }, { 7797, 10, -4 }, { 22122, 10, -4 }, { -2576, 10, -4 }, { 27405, 10, -4 }, { -16686, 10, -4 }, { 28193, 10, -4 }, { -27217, 10, -4 }, { 34258, 10, -4 }, { -24588, 10, -4 }, { 35722, 10, -4 }, { -22735, 10, -4 }, { -15272, 10, -4 }, { -20029, 10, -4 }, { -23405, 10, -4 }, { -1012, 10, -4 }, { -18695, 10, -4 }, { -2137, 10, -3 }, { 29797, 10, -4 }, { 1656, 10, -4 }, { 9508, 10, -4 }, { 14844, 10, -4 }, { 22695, 10, -4 }, { 25363, 10, -4 }, { 7285, 10, -4 }, { 5298, 10, -4 }, { 28816, 10, -4 }, { 22704, 10, -4 }, { -2296, 10, -4 }, { -72, 10, -4 }, { 21351, 10, -4 }, { 37481, 10, -4 }, { -16758, 10, -4 }, { -19338, 10, -4 }, { 18157, 10, -4 }, { 34163, 10, -4 }, { -27292, 10, -4 }, { -37187, 10, -4 }, { 28121, 10, -4 }, { 44209, 10, -4 }, { -26855, 10, -4 }, { 42123, 10, -4 }, { -22386, 10, -4 }, { -17532, 10, -4 }, { -19233, 10, -4 }, { -25499, 10, -4 }, { -17008, 10, -4 }, { -21857, 10, -4 }, { 31314, 10, -4 }, { 23334, 10, -4 }, { -644, 10, -3 }, { 764, 10, -3 }, { 16922, 10, -4 }, { 30888, 10, -4 }, { 35631, 10, -4 } }, z { { 1956, 10, -3 }, { -3609, 10, -4 }, { -5726, 10, -4 }, { 2193, 10, -4 }, { 7249, 10, -4 }, { 9848, 10, -4 }, { 6775, 10, -4 }, { 4324, 10, -4 }, { -7406, 10, -4 }, { 11526, 10, -4 }, { -7801, 10, -4 }, { 9759, 10, -4 }, { -21755, 10, -4 }, { -8941, 10, -4 }, { 3326, 10, -4 }, { -572, 10, -4 }, { -22666, 10, -4 }, { 824, 10, -3 }, { -18898, 10, -4 }, { -27742, 10, -4 }, { -26135, 10, -4 }, { 21928, 10, -4 }, { -907, 10, -4 }, { 26471, 10, -4 }, { 3634, 10, -4 }, { 17324, 10, -4 }, { -8495, 10, -4 }, { 3095, 10, -4 }, { 1427, 10, -4 }, { 17622, 10, -4 }, { 20483, 10, -4 }, { 9082, 10, -4 }, { 13144, 10, -4 }, { 11126, 10, -4 }, { -6458, 10, -4 }, { 5532, 10, -4 }, { -11808, 10, -4 }, { -13686, 10, -4 }, { 22234, 10, -4 }, { 7572, 10, -4 }, { -1703, 10, -4 }, { -3192, 10, -4 }, { -10537, 10, -4 }, { -28576, 10, -4 }, { 11654, 10, -4 }, { -1717, 10, -4 }, { 10164, 10, -4 }, { -29514, 10, -4 }, { -2228, 10, -3 }, { -38419, 10, -4 }, { -36325, 10, -4 }, { -19727, 10, -4 }, { 29168, 10, -4 }, { -11599, 10, -4 }, { 37129, 10, -4 }, { -3485, 10, -4 }, { 20858, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040B2F8E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 510515, 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 { 25372, 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 { "10708813 3 18411419544232965888", "11513181 2 17560524984482240590", "12156800 1 13171540424939679113", "12422481 6 18266721525443199970", "12539773 59 17840297049472633343", "12788726 201 17479194393086694509", "13583140 156 18116718417756204811", "16120349 306 18268430303050344832", "161222 619 17475793147986418853", "17921350 177 17759793750471852690", "21315764 21 17395259840096147221", "22907989 373 17631432579932070759", "25265897 201 17844836769938532526", "3493558 16 18046066227074645347" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51924, 10, -2 }, { 846, 10, -2 }, { 541, 10, -2 }, { 272, 10, -2 }, { 417, 10, -2 }, { 223, 10, -2 }, { -97, 10, -2 }, { 272, 10, -2 }, { 511, 10, -2 }, { 206, 10, -2 }, { -207, 10, -2 }, { -21, 10, -1 }, { 38, 10, -2 }, { -261, 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 { 1054955, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3008, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 49, 65, 11, 59, 110, 64, 86, 22, 6, 57, 19, 26, 25, 51, 35, 92, 95, 85, 38, 90, 75, 31, 1, 9, 17, 45, 61, 36, 40, 39, 43, 67, 29, 96, 23, 33, 109, 83, 88, 103, 37, 18, 79, 10, 28, 101, 58, 107, 69, 12, 56, 106, 48, 68, 87, 53, 84, 27, 72, 82, 94, 42, 99, 63, 50, 54, 93, 66, 30, 5, 34, 74, 41, 60, 98, 76, 47, 70, 71, 46, 62, 15, 13, 14, 81, 3, 80, 24, 102, 78, 89, 77, 100, 20, 108, 52, 44, 7, 32, 91, 104, 105, 16, 4, 55, 97, 8, 21, 73 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.57", "10 0.06", "11 0.14", "12 0.57", "13 -0.29", "14 0.12", "15 0.63", "16 0.21", "17 -0.15", "18 -0.14", "19 0.21", "2 -0.55", "20 -0.15", "21 -0.3", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.21", "43 0.37", "44 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15" } }, { 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 { 13, 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 { "5", "1 1 acceptor", "1 2 donor", "1 21 hydrophobe", "6 18 22 23 24 25 26 rings", "6 3 14 16 17 19 20 rings" } } }, count { heavy-atom 26, 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 } } }