PC-Compound ::= { id { id cid 4482977 }, 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 }, element { o, o, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 8, 14, 22, 17, 18, 6, 7, 8, 23, 10, 11, 17, 18, 24, 9, 15, 16, 12, 25, 13, 26, 14, 27, 14, 28, 19, 29, 20, 30, 21, 31, 21, 32, 33, 34, 35, 36 }, order { double, single, single, triple, triple, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 23, parity any, type tetrahedral } }, 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 }, conformers { { x { { -22819, 10, -4 }, { 451, 10, -2 }, { 8437, 10, -4 }, { -32068, 10, -4 }, { -6879, 10, -4 }, { 7168, 10, -4 }, { -7314, 10, -4 }, { -16622, 10, -4 }, { -18162, 10, -4 }, { 13224, 10, -4 }, { 13342, 10, -4 }, { 26075, 10, -4 }, { 26194, 10, -4 }, { 32561, 10, -4 }, { -16427, 10, -4 }, { -21381, 10, -4 }, { 1495, 10, -4 }, { -21185, 10, -4 }, { -17906, 10, -4 }, { -22861, 10, -4 }, { -21123, 10, -4 }, { 5115, 10, -3 }, { -10425, 10, -4 }, { -3906, 10, -4 }, { 831, 10, -3 }, { 8483, 10, -4 }, { 3099, 10, -3 }, { 30642, 10, -4 }, { -14248, 10, -4 }, { -22725, 10, -4 }, { -16625, 10, -4 }, { -25356, 10, -4 }, { -22291, 10, -4 }, { 45568, 10, -4 }, { 61079, 10, -4 }, { 52635, 10, -4 } }, y { { -5463, 10, -4 }, { 11156, 10, -4 }, { -41107, 10, -4 }, { -34563, 10, -4 }, { -10695, 10, -4 }, { -4787, 10, -4 }, { -25372, 10, -4 }, { -1146, 10, -4 }, { 12749, 10, -4 }, { -1011, 10, -4 }, { -3422, 10, -4 }, { 4391, 10, -4 }, { 198, 10, -3 }, { 5888, 10, -4 }, { 16399, 10, -4 }, { 22431, 10, -4 }, { -34197, 10, -4 }, { -30533, 10, -4 }, { 29728, 10, -4 }, { 35759, 10, -4 }, { 39407, 10, -4 }, { 12408, 10, -4 }, { -11039, 10, -4 }, { -25645, 10, -4 }, { -2191, 10, -4 }, { -6361, 10, -4 }, { 7401, 10, -4 }, { 2875, 10, -4 }, { 9135, 10, -4 }, { 19804, 10, -4 }, { 32561, 10, -4 }, { 433, 10, -2 }, { 49782, 10, -4 }, { 19309, 10, -4 }, { 1677, 10, -3 }, { 2635, 10, -4 } }, z { { 15286, 10, -4 }, { -359, 10, -4 }, { -11172, 10, -4 }, { 2639, 10, -4 }, { -2291, 10, -4 }, { -1767, 10, -4 }, { 3018, 10, -4 }, { 5334, 10, -4 }, { 1336, 10, -4 }, { -13558, 10, -4 }, { 1048, 10, -3 }, { -1308, 10, -3 }, { 10961, 10, -4 }, { -821, 10, -4 }, { -12016, 10, -4 }, { 10849, 10, -4 }, { -4946, 10, -4 }, { 279, 10, -3 }, { -15853, 10, -4 }, { 701, 10, -3 }, { -6341, 10, -4 }, { 12502, 10, -4 }, { -12693, 10, -4 }, { 13448, 10, -4 }, { -23164, 10, -4 }, { 19732, 10, -4 }, { -22292, 10, -4 }, { 20812, 10, -4 }, { -19772, 10, -4 }, { 2131, 10, -3 }, { -26259, 10, -4 }, { 14417, 10, -4 }, { -9331, 10, -4 }, { 1892, 10, -3 }, { 10994, 10, -4 }, { 17219, 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 "004467A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 701097, 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 { 30449, 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 { "10165383 225 17764914278890650424", "10930396 42 17622404610146428232", "11582403 64 16768680912820897968", "11833330 49 18193555807582174194", "12173636 292 18412544293083155652", "12788726 201 18194935587469714255", "13004483 165 18120643901731332578", "13140716 1 18192721261235137137", "13583140 156 17844221108663649802", "13681431 1 17188109731634837199", "14713325 29 16960762308111198422", "14955137 171 17760128311534875819", "15230672 131 18191316971204518574", "18785283 64 17760384200789666440", "20600515 1 17840037569065941551", "20671657 1 17692252932905200605", "21304303 282 17977624750475544565", "21524375 3 18116155458948688721", "21731228 192 18116433631043067424", "22112679 90 17975433599852613767", "22149856 69 17831605084941771017", "2255824 54 17475224705143534125", "23402539 116 17985262125661820606", "23419403 2 17555715952904074577", "23557571 272 18196663002025938764", "23558518 356 18261396589881378451", "2748010 2 17900842452204713599", "350125 39 18049739420761006499", "474 4 17762323730843419625", "6442390 28 18196955278961722905", "7364860 26 17545885927635076797", "81228 2 18193575555789268035", "84936 182 17838606760925464464", "90316 7 18193279812941502746", "9981440 41 18268411465518625800" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43105, 10, -2 }, { 603, 10, -2 }, { 535, 10, -2 }, { 141, 10, -2 }, { 431, 10, -2 }, { 516, 10, -2 }, { 13, 10, -2 }, { -726, 10, -2 }, { -107, 10, -2 }, { -2, 10, 0 }, { 36, 10, -2 }, { 3, 10, -2 }, { -51, 10, -2 }, { 149, 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 { 921245, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 234, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 34, 33, 47, 23, 45, 10, 17, 44, 20, 36, 29, 7, 41, 40, 37, 38, 32, 25, 6, 26, 19, 8, 35, 30, 46, 12, 39, 9, 31, 42, 2, 18, 43, 28, 11, 24, 14, 13, 15, 21, 27, 5, 22, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "31", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 0.36", "18 0.36", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.56", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.56", "5 0.2", "6 -0.14", "7 0.4", "8 0.42", "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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 6 10 11 12 13 14 rings", "6 9 15 16 19 20 21 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }