PC-Compounds ::= { { id { id cid 20592745 }, 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 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 12, 25, 16, 24, 6, 8, 13, 24, 53, 54, 7, 9, 10, 14, 10, 12, 11, 32, 33, 16, 15, 19, 17, 18, 34, 35, 36, 37, 20, 21, 24, 18, 38, 39, 22, 40, 26, 27, 23, 41, 23, 42, 43, 28, 44, 45, 29, 46, 30, 47, 48, 49, 50, 31, 51, 31, 52, 55 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 40516, 10, -4 }, { 46097, 10, -4 }, { 4446, 10, -3 }, { 5616, 10, -4 }, { 36754, 10, -4 }, { 366, 10, -4 }, { 1078, 10, -3 }, { 1953, 10, -3 }, { -14214, 10, -4 }, { 22841, 10, -4 }, { -20528, 10, -4 }, { 26812, 10, -4 }, { -1257, 10, -4 }, { 955, 10, -3 }, { -33784, 10, -4 }, { 36225, 10, -4 }, { 202, 10, -2 }, { 5684, 10, -4 }, { -12746, 10, -4 }, { -4208, 10, -3 }, { -39256, 10, -4 }, { -18218, 10, -4 }, { -31472, 10, -4 }, { 39644, 10, -4 }, { 45844, 10, -4 }, { -42486, 10, -4 }, { -49652, 10, -4 }, { 60907, 10, -4 }, { -50467, 10, -4 }, { -57631, 10, -4 }, { -58038, 10, -4 }, { -16272, 10, -4 }, { -19078, 10, -4 }, { -12067, 10, -4 }, { -43, 10, -3 }, { 11533, 10, -4 }, { 16545, 10, -4 }, { 25394, 10, -4 }, { 767, 10, -4 }, { -2449, 10, -4 }, { -4957, 10, -3 }, { -12172, 10, -4 }, { -35733, 10, -4 }, { 41803, 10, -4 }, { 43544, 10, -4 }, { -36666, 10, -4 }, { -49442, 10, -4 }, { 65367, 10, -4 }, { 65189, 10, -4 }, { 63725, 10, -4 }, { -50785, 10, -4 }, { -63524, 10, -4 }, { 38554, 10, -4 }, { 32761, 10, -4 }, { -6425, 10, -3 } }, y { { 19065, 10, -4 }, { -1988, 10, -4 }, { -29517, 10, -4 }, { 9557, 10, -4 }, { -28589, 10, -4 }, { -2347, 10, -4 }, { -10865, 10, -4 }, { 8611, 10, -4 }, { -4663, 10, -4 }, { -3991, 10, -4 }, { -10451, 10, -4 }, { 20108, 10, -4 }, { 21001, 10, -4 }, { -24683, 10, -4 }, { -7751, 10, -4 }, { -8983, 10, -4 }, { 31161, 10, -4 }, { 31738, 10, -4 }, { -18617, 10, -4 }, { 706, 10, -4 }, { -1322, 10, -3 }, { -24087, 10, -4 }, { -21388, 10, -4 }, { -23626, 10, -4 }, { 20907, 10, -4 }, { 14468, 10, -4 }, { -4914, 10, -4 }, { 19524, 10, -4 }, { 22611, 10, -4 }, { 3229, 10, -4 }, { 16992, 10, -4 }, { -11693, 10, -4 }, { 4631, 10, -4 }, { 21026, 10, -4 }, { -2681, 10, -3 }, { -31972, 10, -4 }, { -26455, 10, -4 }, { 40132, 10, -4 }, { 40826, 10, -4 }, { -21168, 10, -4 }, { -11228, 10, -4 }, { -30467, 10, -4 }, { -25651, 10, -4 }, { 13357, 10, -4 }, { 30878, 10, -4 }, { 19009, 10, -4 }, { -15622, 10, -4 }, { 20896, 10, -4 }, { 26906, 10, -4 }, { 9644, 10, -4 }, { 33325, 10, -4 }, { -1144, 10, -4 }, { -38308, 10, -4 }, { -22855, 10, -4 }, { 23331, 10, -4 } }, z { { 1754, 10, -4 }, { -11465, 10, -4 }, { -16778, 10, -4 }, { -2454, 10, -4 }, { 5192, 10, -4 }, { -6945, 10, -4 }, { -9878, 10, -4 }, { -2522, 10, -4 }, { -8105, 10, -4 }, { -7103, 10, -4 }, { 4468, 10, -4 }, { 186, 10, -3 }, { 1612, 10, -4 }, { -1498, 10, -3 }, { 7873, 10, -4 }, { -8691, 10, -4 }, { 5798, 10, -4 }, { 5704, 10, -4 }, { 12673, 10, -4 }, { -478, 10, -4 }, { 19479, 10, -4 }, { 24279, 10, -4 }, { 27682, 10, -4 }, { -7245, 10, -4 }, { 14745, 10, -4 }, { 1762, 10, -4 }, { -10757, 10, -4 }, { 14138, 10, -4 }, { -6274, 10, -4 }, { -18794, 10, -4 }, { -16552, 10, -4 }, { -16275, 10, -4 }, { -11209, 10, -4 }, { 1452, 10, -4 }, { -18913, 10, -4 }, { -7066, 10, -4 }, { -23213, 10, -4 }, { 899, 10, -3 }, { 8956, 10, -4 }, { 10528, 10, -4 }, { 22295, 10, -4 }, { 30659, 10, -4 }, { 36717, 10, -4 }, { 21607, 10, -4 }, { 18672, 10, -4 }, { 9746, 10, -4 }, { -12644, 10, -4 }, { 24029, 10, -4 }, { 7276, 10, -4 }, { 10348, 10, -4 }, { -4528, 10, -4 }, { -268, 10, -2 }, { 7481, 10, -4 }, { 12555, 10, -4 }, { -22811, 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 "013A386900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 895762, 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 { 45789, 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 { "1100329 8 16964920420627053691", "11796584 16 17676212346983650978", "12156800 1 17693353565445380977", "12166972 35 17346593054595502687", "12422481 6 18341037619496671968", "12549972 3 18187937200385639659", "12788726 201 17976264530122342746", "13140716 1 18128263285874495592", "13402501 40 18408881841632189341", "13583140 156 18338527455224065063", "14347329 18 16879064140713649997", "14790565 3 17835804467239061148", "15131766 46 17558000716956170065", "15815584 197 18341907328139529134", "17349148 13 16774085059383962039", "20554085 129 17531513314444315637", "20721686 56 18342455924961099786", "20832881 197 18190458247198765551", "21033648 144 18201444726291986375", "21033648 29 17749669598181093901", "21279426 13 18335419002855796117", "23559900 14 18187093823464756102", "244849 19 18335709372446201571", "4015057 19 18342174458268420589", "45266715 3 18188750834880329447", "469060 322 17333368403904982071", "508706 21 17895199943568294235", "5104073 3 18413113840322316603", "57035037 87 16557320658473184825", "57527295 17 18334293158752295255", "59755656 215 18342457045990249508", "7226269 152 18117004277772672215", "9981440 41 17694198360138663385" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6104, 10, -1 }, { 1278, 10, -2 }, { 379, 10, -2 }, { 201, 10, -2 }, { 224, 10, -2 }, { 27, 10, -2 }, { -83, 10, -2 }, { 39, 10, -1 }, { 197, 10, -2 }, { -284, 10, -2 }, { -83, 10, -2 }, { 137, 10, -2 }, { -136, 10, -2 }, { 456, 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 { 1347319, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3276, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 32, 35, 6, 39, 53, 20, 33, 24, 41, 13, 30, 31, 5, 22, 14, 18, 29, 49, 26, 40, 4, 19, 46, 38, 34, 27, 43, 50, 21, 17, 15, 1, 36, 12, 47, 44, 48, 25, 23, 8, 51, 9, 45, 3, 37, 42, 52, 11, 28, 7, 10, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.36", "10 -0.09", "11 -0.14", "12 0.12", "13 -0.18", "14 0.18", "16 0.66", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.63", "25 0.28", "26 -0.15", "27 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "34 0.15", "38 0.15", "39 0.15", "4 0.33", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "5 -0.8", "51 0.15", "52 0.15", "53 0.37", "54 0.37", "55 0.15", "6 -0.33", "7 -0.18", "8 -0.2", "9 0.32" } }, { 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 { 7, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "5 4 6 7 8 10 rings", "6 11 15 19 21 22 23 rings", "6 20 26 27 29 30 31 rings", "6 4 8 12 13 17 18 rings" } } }, count { heavy-atom 31, 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 2 } } }