PC-Compounds ::= { { id { id cid 70637068 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 17, 17, 17, 18, 18, 18 }, aid2 { 7, 9, 5, 30, 10, 16, 16, 6, 7, 19, 8, 20, 21, 22, 23, 24, 25, 26, 12, 13, 17, 18, 27, 14, 15, 16, 14, 28, 15, 29, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 19, 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, 37, 38 }, conformers { { x { { -25092, 10, -4 }, { -46195, 10, -4 }, { 35547, 10, -4 }, { 36981, 10, -4 }, { -46523, 10, -4 }, { -54325, 10, -4 }, { -32185, 10, -4 }, { -68475, 10, -4 }, { -11577, 10, -4 }, { 49641, 10, -4 }, { 15951, 10, -4 }, { -4963, 10, -4 }, { -4428, 10, -4 }, { 88, 10, -2 }, { 9337, 10, -4 }, { 30299, 10, -4 }, { 52271, 10, -4 }, { 54936, 10, -4 }, { -51511, 10, -4 }, { -49197, 10, -4 }, { -54776, 10, -4 }, { -27494, 10, -4 }, { -32191, 10, -4 }, { -74026, 10, -4 }, { -73868, 10, -4 }, { -68437, 10, -4 }, { 54858, 10, -4 }, { -10486, 10, -4 }, { -9141, 10, -4 }, { -41719, 10, -4 }, { 13758, 10, -4 }, { 14507, 10, -4 }, { 48584, 10, -4 }, { 62962, 10, -4 }, { 47001, 10, -4 }, { 52869, 10, -4 }, { 65726, 10, -4 }, { 49945, 10, -4 } }, y { { -7249, 10, -4 }, { -6321, 10, -4 }, { 6178, 10, -4 }, { -16031, 10, -4 }, { 1733, 10, -4 }, { 14547, 10, -4 }, { 4864, 10, -4 }, { 11694, 10, -4 }, { -7005, 10, -4 }, { 7711, 10, -4 }, { -6512, 10, -4 }, { -186, 10, -2 }, { 4836, 10, -4 }, { -18353, 10, -4 }, { 5081, 10, -4 }, { -6252, 10, -4 }, { 11416, 10, -4 }, { 18264, 10, -4 }, { -4169, 10, -4 }, { 20342, 10, -4 }, { 20798, 10, -4 }, { 10561, 10, -4 }, { 10888, 10, -4 }, { 5802, 10, -4 }, { 21087, 10, -4 }, { 6225, 10, -4 }, { -1657, 10, -4 }, { -27848, 10, -4 }, { 14004, 10, -4 }, { -1243, 10, -4 }, { -27496, 10, -4 }, { 14504, 10, -4 }, { 3617, 10, -4 }, { 12825, 10, -4 }, { 20638, 10, -4 }, { 15371, 10, -4 }, { 19666, 10, -4 }, { 27879, 10, -4 } }, z { { 7655, 10, -4 }, { -10704, 10, -4 }, { 873, 10, -4 }, { -5011, 10, -4 }, { 1077, 10, -4 }, { -1922, 10, -4 }, { 5269, 10, -4 }, { -6784, 10, -4 }, { 5451, 10, -4 }, { -1119, 10, -4 }, { 957, 10, -4 }, { 1401, 10, -4 }, { 7254, 10, -4 }, { -845, 10, -4 }, { 5009, 10, -4 }, { -1397, 10, -4 }, { -15635, 10, -4 }, { 8472, 10, -4 }, { 884, 10, -3 }, { -9698, 10, -4 }, { 7069, 10, -4 }, { -2867, 10, -4 }, { 14426, 10, -4 }, { 584, 10, -4 }, { -837, 10, -3 }, { -16263, 10, -4 }, { 1209, 10, -4 }, { -22, 10, -4 }, { 10669, 10, -4 }, { -17687, 10, -4 }, { -3999, 10, -4 }, { 6597, 10, -4 }, { -2238, 10, -3 }, { -17502, 10, -4 }, { -18322, 10, -4 }, { 18832, 10, -4 }, { 7314, 10, -4 }, { 6842, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435D60C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 467622, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35525, 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 { "10014705 185 18340771554197863818", "117890 112 18113899372820964792", "12403259 118 17823703155925653232", "12596602 18 15574720221937413425", "12670543 26 18131077004263453412", "12714333 28 18411698785815866825", "12969540 114 18342729732677447348", "13533116 47 16733537226957248354", "13675066 3 12829479394338009866", "13685833 64 10592038072993178925", "13740256 8 10303809895495295137", "14123256 34 9583522048453161393", "14251764 18 10737294549405654086", "14341114 176 8934707921205171711", "14350574 20 10087643702183044984", "14455015 7 9943807789665135121", "14528608 73 18202001036088583924", "15048467 5 18187085061335787701", "15475509 35 12031510922223597620", "15501527 24 18059851753950678281", "17834072 33 17989486329118121871", "1813 80 11383840385061990738", "18222031 100 14333404540966726731", "20281389 69 17313101909207719253", "20612939 158 18340772528971167743", "20645477 70 18201163144184011246", "21150785 3 16773791524149724325", "21637258 2 13326856595549441964", "23402539 116 18411132554480966717", "23402655 69 18273213067552168947", "23559900 14 17274531135330212625", "2767999 5 18334573555349089384", "2838139 119 18334287686694792068", "2916195 48 17748828506039821737", "293599 30 18409450297216076081", "29717793 49 17489029249381166110", "300161 21 18412822495036077019", "312425 54 14201400520800548280", "33382 64 12679468572873291085", "34797466 226 15841546400930506856", "34934 24 18411415146439461186", "351380 3 10663825161031799900", "3759504 43 18114748242821137659", "4072396 5 18335690620982731018", "4340502 62 16443064984628721249", "465052 167 9223230758564850128", "5104073 3 18261117339897876195", "5207 217 18411980291284635867", "53917941 68 18270952561307505559", "59682541 52 17703242732651265204", "8863177 126 11239698812923297341" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34695, 10, -2 }, { 1508, 10, -2 }, { 18, 10, -1 }, { 98, 10, -2 }, { 98, 10, -1 }, { 31, 10, -2 }, { -18, 10, -2 }, { -1014, 10, -2 }, { -392, 10, -2 }, { -87, 10, -2 }, { -6, 10, -2 }, { -48, 10, -2 }, { -23, 10, -2 }, { 42, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 699434, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2042, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 63, 61, 119, 140, 130, 36, 142, 8, 115, 110, 95, 43, 131, 116, 99, 82, 122, 37, 129, 145, 87, 56, 73, 136, 3, 128, 41, 106, 138, 79, 114, 105, 135, 98, 141, 144, 117, 33, 7, 102, 52, 103, 91, 44, 76, 54, 132, 111, 125, 42, 45, 67, 137, 24, 59, 68, 4, 112, 80, 104, 134, 81, 108, 9, 16, 17, 48, 74, 90, 97, 62, 143, 47, 26, 88, 94, 123, 65, 53, 14, 75, 118, 58, 86, 109, 96, 121, 23, 120, 10, 6, 92, 27, 84, 19, 107, 69, 21, 15, 2, 60, 124, 78, 55, 51, 39, 30, 31, 133, 57, 93, 12, 127, 34, 38, 66, 70, 72, 28, 71, 49, 77, 139, 50, 46, 126, 29, 32, 25, 101, 20, 18, 100, 83, 64, 35, 22, 40, 85, 113, 89, 13, 11, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "19", "1 -0.36", "10 0.28", "11 0.09", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.63", "2 -0.68", "28 0.15", "29 0.15", "3 -0.43", "30 0.4", "31 0.15", "32 0.15", "4 -0.57", "5 0.28", "7 0.28", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 8 hydrophobe", "3 10 17 18 hydrophobe", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 18, 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 1 } } }