PC-Compounds ::= { { id { id cid 17548528 }, 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 { o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 8, 17, 20, 4, 5, 9, 6, 8, 7, 10, 7, 11, 26, 12, 13, 27, 14, 28, 29, 30, 31, 15, 16, 14, 32, 33, 17, 34, 18, 35, 19, 19, 36, 37, 21, 22, 23, 38, 24, 39, 25, 40, 25, 41, 42 }, order { double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { -2788, 10, -3 }, { 29587, 10, -4 }, { -18567, 10, -4 }, { -20947, 10, -4 }, { -21707, 10, -4 }, { -25564, 10, -4 }, { -26047, 10, -4 }, { -18863, 10, -4 }, { -13838, 10, -4 }, { -19938, 10, -4 }, { -29361, 10, -4 }, { -5173, 10, -4 }, { -12187, 10, -4 }, { -15377, 10, -4 }, { 5903, 10, -4 }, { -3371, 10, -4 }, { 18783, 10, -4 }, { 9509, 10, -4 }, { 20586, 10, -4 }, { 2933, 10, -3 }, { 25065, 10, -4 }, { 33341, 10, -4 }, { 24811, 10, -4 }, { 33085, 10, -4 }, { 28821, 10, -4 }, { -29211, 10, -4 }, { -11742, 10, -4 }, { -22272, 10, -4 }, { -21206, 10, -4 }, { -38212, 10, -4 }, { -31682, 10, -4 }, { -8602, 10, -4 }, { -13954, 10, -4 }, { 4575, 10, -4 }, { -11876, 10, -4 }, { 10914, 10, -4 }, { 30594, 10, -4 }, { 22089, 10, -4 }, { 36666, 10, -4 }, { 21528, 10, -4 }, { 36205, 10, -4 }, { 28625, 10, -4 } }, y { { 25826, 10, -4 }, { 12334, 10, -4 }, { -6657, 10, -4 }, { 3277, 10, -4 }, { -18905, 10, -4 }, { -2572, 10, -4 }, { -16563, 10, -4 }, { 17265, 10, -4 }, { -5415, 10, -4 }, { -30597, 10, -4 }, { 4364, 10, -4 }, { 21771, 10, -4 }, { -16463, 10, -4 }, { -29426, 10, -4 }, { 14848, 10, -4 }, { 3294, 10, -3 }, { 19093, 10, -4 }, { 37186, 10, -4 }, { 30262, 10, -4 }, { -1497, 10, -4 }, { -7854, 10, -4 }, { -9071, 10, -4 }, { -21785, 10, -4 }, { -23002, 10, -4 }, { -29359, 10, -4 }, { -2413, 10, -3 }, { 4434, 10, -4 }, { -40336, 10, -4 }, { 10767, 10, -4 }, { 10605, 10, -4 }, { -2762, 10, -4 }, { -15992, 10, -4 }, { -38194, 10, -4 }, { 6412, 10, -4 }, { 38431, 10, -4 }, { 45873, 10, -4 }, { 33611, 10, -4 }, { -2204, 10, -4 }, { -417, 10, -3 }, { -26737, 10, -4 }, { -28899, 10, -4 }, { -40206, 10, -4 } }, z { { -3039, 10, -4 }, { -5256, 10, -4 }, { 452, 10, -3 }, { -4707, 10, -4 }, { -1288, 10, -4 }, { -16303, 10, -4 }, { -1416, 10, -3 }, { -2324, 10, -4 }, { 17586, 10, -4 }, { 6667, 10, -4 }, { -28783, 10, -4 }, { 1146, 10, -4 }, { 2504, 10, -3 }, { 19286, 10, -4 }, { -3746, 10, -4 }, { 9306, 10, -4 }, { -48, 10, -3 }, { 12572, 10, -4 }, { 768, 10, -3 }, { -4608, 10, -4 }, { 7053, 10, -4 }, { -15612, 10, -4 }, { 7708, 10, -4 }, { -14958, 10, -4 }, { -3298, 10, -4 }, { -21214, 10, -4 }, { 21543, 10, -4 }, { 2499, 10, -4 }, { -32303, 10, -4 }, { -27179, 10, -4 }, { -36766, 10, -4 }, { 3525, 10, -3 }, { 25508, 10, -4 }, { -10468, 10, -4 }, { 1326, 10, -3 }, { 18937, 10, -4 }, { 10265, 10, -4 }, { 15846, 10, -4 }, { -24721, 10, -4 }, { 168, 10, -2 }, { -23528, 10, -4 }, { -2785, 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 "010BC4F000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 799912, 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 { 35623, 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 { "10675989 125 17903622004578797100", "107951 10 16681525735258515750", "11582403 64 16106620113583747861", "12035759 4 17546697397798287141", "12156800 1 15682732675311133836", "12422481 6 16028471405184499082", "12553582 1 18342178826065466452", "12788726 201 17911246018505761208", "13402501 40 17829892388256163642", "13583140 156 16837154386847317899", "14081887 123 18126830613685835946", "14114207 22 13893800872809343094", "1420 336 18194401095916848498", "14659021 117 18052810348374797214", "14787075 74 17972616389776128497", "15635459 17 18121500412504516446", "16752209 62 17690837861477351444", "17974551 9 17689483563835982019", "18981168 100 8718554882597144230", "19930381 70 18269545212531333975", "20578428 11 12908613690268736003", "20600515 1 18044633348991331984", "20775438 99 17908387554562211903", "20905425 154 17536849423881727283", "21197605 99 15887725142285058570", "21285901 2 17536580061304070151", "21315764 21 16808686535517372078", "23559900 14 17104210328689425185", "23728640 28 17695915431864486470", "238 59 17981308303538802846", "2748010 2 17758955213593840664", "35225 105 17829351093443498383", "445580 8 17183616598821525192", "5282274 181 16392415234218479994", "6287921 2 16971434460149922778", "6438718 38 17698179352292243378", "6443956 14 17541117780056596987", "70251023 43 18200037376978173223", "81228 2 18125154944706027088", "9925002 15 16464416121998481319" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49777, 10, -2 }, { 555, 10, -2 }, { 48, 10, -1 }, { 211, 10, -2 }, { 215, 10, -2 }, { 18, 10, -1 }, { -22, 10, -2 }, { -263, 10, -2 }, { -259, 10, -2 }, { 128, 10, -2 }, { 183, 10, -2 }, { -145, 10, -2 }, { -89, 10, -2 }, { 174, 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 { 1111736, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2641, 10, -1 } } } } }, 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, 35, 87, 102, 38, 9, 8, 30, 85, 97, 60, 68, 72, 109, 37, 104, 105, 44, 90, 106, 40, 96, 54, 81, 15, 2, 19, 86, 108, 53, 12, 13, 103, 45, 25, 11, 110, 73, 101, 51, 107, 57, 18, 23, 113, 91, 49, 55, 16, 64, 78, 92, 62, 67, 111, 33, 48, 84, 95, 31, 112, 52, 88, 47, 100, 3, 114, 17, 26, 59, 5, 94, 14, 83, 99, 46, 71, 70, 4, 21, 89, 82, 93, 27, 29, 41, 98, 63, 115, 24, 74, 56, 22, 20, 76, 75, 39, 65, 79, 77, 32, 36, 42, 61, 69, 6, 50, 28, 66, 10, 7, 80, 58, 34, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 -0.11", "11 0.18", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.17", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.15", "27 0.15", "28 0.15", "3 0.33", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.24", "40 0.15", "41 0.15", "42 0.15", "5 -0.2", "6 -0.18", "7 -0.15", "8 0.57", "9 -0.18" } }, { 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 { 4, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "5 3 4 5 6 7 rings", "6 12 15 16 17 18 19 rings", "6 20 21 22 23 24 25 rings", "6 3 5 9 10 13 14 rings" } } }, count { heavy-atom 25, 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 1 } } }