PC-Compounds ::= { { id { id cid 70634093 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 8, 10, 9, 11, 26, 46, 27, 47, 26, 27, 8, 9, 28, 29, 30, 31, 32, 33, 12, 14, 13, 15, 18, 34, 19, 35, 20, 36, 21, 37, 18, 20, 22, 19, 21, 23, 38, 39, 40, 41, 24, 42, 25, 43, 26, 44, 27, 45 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 22, ltop 16, lbottom 42, right 24, rtop 26, rbottom 44, parity any, type planar }, planar { left 23, ltop 17, lbottom 43, right 25, rtop 27, rbottom 45, parity any, type planar } }, 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 }, conformers { { x { { -16998, 10, -4 }, { 13373, 10, -4 }, { -34255, 10, -4 }, { 39058, 10, -4 }, { -50379, 10, -4 }, { 54486, 10, -4 }, { -2423, 10, -4 }, { -14323, 10, -4 }, { 10109, 10, -4 }, { -22305, 10, -4 }, { 1993, 10, -3 }, { -19594, 10, -4 }, { 18125, 10, -4 }, { -3042, 10, -3 }, { 28411, 10, -4 }, { -33115, 10, -4 }, { 33286, 10, -4 }, { -24998, 10, -4 }, { 24802, 10, -4 }, { -35824, 10, -4 }, { 35089, 10, -4 }, { -38763, 10, -4 }, { 4026, 10, -3 }, { -34124, 10, -4 }, { 36708, 10, -4 }, { -40716, 10, -4 }, { 44598, 10, -4 }, { -606, 10, -4 }, { -469, 10, -3 }, { -23113, 10, -4 }, { -12022, 10, -4 }, { 8313, 10, -4 }, { 18432, 10, -4 }, { -13301, 10, -4 }, { 1155, 10, -3 }, { -3302, 10, -3 }, { 30315, 10, -4 }, { -22773, 10, -4 }, { 23241, 10, -4 }, { -42172, 10, -4 }, { 417, 10, -2 }, { -47344, 10, -4 }, { 48937, 10, -4 }, { -25475, 10, -4 }, { 28038, 10, -4 }, { -38259, 10, -4 }, { 43947, 10, -4 } }, y { { -34499, 10, -4 }, { -35503, 10, -4 }, { 50722, 10, -4 }, { 47556, 10, -4 }, { 41891, 10, -4 }, { 37043, 10, -4 }, { -51695, 10, -4 }, { -428, 10, -2 }, { -43603, 10, -4 }, { -22128, 10, -4 }, { -23744, 10, -4 }, { -1145, 10, -3 }, { -12771, 10, -4 }, { -20216, 10, -4 }, { -22752, 10, -4 }, { 3048, 10, -4 }, { 186, 10, -4 }, { 1136, 10, -4 }, { -806, 10, -4 }, { -7628, 10, -4 }, { -10787, 10, -4 }, { 16169, 10, -4 }, { 12655, 10, -4 }, { 2786, 10, -3 }, { 24796, 10, -4 }, { 40568, 10, -4 }, { 36752, 10, -4 }, { -58303, 10, -4 }, { -57963, 10, -4 }, { -4905, 10, -3 }, { -37027, 10, -4 }, { -3763, 10, -3 }, { -50469, 10, -4 }, { -129, 10, -2 }, { -13506, 10, -4 }, { -28323, 10, -4 }, { -31134, 10, -4 }, { 9098, 10, -4 }, { 7404, 10, -4 }, { -6338, 10, -4 }, { -10215, 10, -4 }, { 16262, 10, -4 }, { 11834, 10, -4 }, { 28484, 10, -4 }, { 26336, 10, -4 }, { 59434, 10, -4 }, { 55807, 10, -4 } }, z { { -8132, 10, -4 }, { 8149, 10, -4 }, { -5091, 10, -4 }, { 482, 10, -3 }, { 8416, 10, -4 }, { -8289, 10, -4 }, { -109, 10, -4 }, { 3086, 10, -4 }, { -3063, 10, -4 }, { -5545, 10, -4 }, { 5578, 10, -4 }, { -14103, 10, -4 }, { 13999, 10, -4 }, { 5637, 10, -4 }, { -5451, 10, -4 }, { -296, 10, -4 }, { 361, 10, -4 }, { -11478, 10, -4 }, { 1139, 10, -3 }, { 8263, 10, -4 }, { -806, 10, -3 }, { 243, 10, -3 }, { -2348, 10, -4 }, { -252, 10, -3 }, { 2418, 10, -4 }, { 1097, 10, -4 }, { -1159, 10, -4 }, { 8446, 10, -4 }, { -8811, 10, -4 }, { 5041, 10, -4 }, { 1213, 10, -3 }, { -12096, 10, -4 }, { -5008, 10, -4 }, { -22843, 10, -4 }, { 22619, 10, -4 }, { 12379, 10, -4 }, { -12087, 10, -4 }, { -18521, 10, -4 }, { 18326, 10, -4 }, { 16997, 10, -4 }, { -16674, 10, -4 }, { 9121, 10, -4 }, { -8863, 10, -4 }, { -9026, 10, -4 }, { 8741, 10, -4 }, { -3013, 10, -4 }, { 2758, 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 "0435CA6D00000001" }, { 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 { 838489, 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 { 50861, 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 { "100830 39 17905322185290475856", "10928967 22 9294441831369720876", "10937287 8 18410007736668421271", "10951579 204 17976837698843049532", "11059048 146 18411702062681072668", "11434127 23 18126564763537093260", "11476731 47 17977367358256773261", "13617811 41 18267286811811343529", "13974486 27 16754952775467581732", "14251764 75 18341060627051427225", "14394314 77 18050855713200827171", "151778 21 18193558857119821363", "15320467 1 18194683893559519532", "15322535 138 18339066181509455904", "155225 5 18122627420924871680", "15961568 22 17475800230925248230", "16992787 43 18266451204766348551", "20771845 165 17622185868137236966", "21315764 21 17981886337601874171", "21475661 188 17688308989492241803", "21860390 5 17264682522213456415", "325973 47 17257088169119121037", "4487111 67 18266456692679673448", "469060 322 16157619852225812094", "4760202 170 17111552404401474749", "550186 7 17910406305244125806", "5776283 40 18266200378221899582", "6201320 215 17836074951658452768", "7808743 9 18122624118057623914" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52043, 10, -2 }, { 1052, 10, -2 }, { 893, 10, -2 }, { 107, 10, -2 }, { 202, 10, -2 }, { 319, 10, -2 }, { 0, 10, 0 }, { 166, 10, -1 }, { -7, 10, -2 }, { -104, 10, -2 }, { 2, 10, -2 }, { -3, 10, -2 }, { -24, 10, -2 }, { -69, 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 { 1094831, 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 { 2927, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 7, 19, 8, 5, 3, 18, 4, 6, 13, 14, 2, 25, 15, 23, 16, 9, 20, 24, 21, 10, 12, 11, 22, 17 } } } } }, 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 { "40", "1 -0.36", "10 0.08", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.03", "17 0.03", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.18", "23 -0.18", "24 -0.14", "25 -0.14", "26 0.71", "27 0.71", "3 -0.65", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.5", "47 0.5", "5 -0.57", "6 -0.57", "8 0.28", "9 0.28" } }, { 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 { 1, 10, 1 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 3 5 26 anion", "3 4 6 27 anion", "6 10 12 14 16 18 20 rings", "6 11 13 15 17 19 21 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }