PC-Compounds ::= { { id { id cid 60193942 }, 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, 56, 57, 58, 59, 60 }, element { o, o, o, n, 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, h, h, h, h, h, h, h, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 16, 16, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 18, 23, 57, 28, 29, 8, 12, 18, 14, 15, 24, 13, 22, 46, 8, 9, 10, 11, 30, 31, 13, 17, 14, 32, 33, 15, 34, 35, 13, 23, 36, 37, 38, 39, 40, 18, 19, 20, 41, 22, 25, 21, 42, 43, 21, 44, 45, 47, 48, 26, 49, 50, 51, 52, 53, 27, 54, 28, 55, 28, 56, 58, 59, 60 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 13, bottom 23, below 36, parity clockwise, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 41277, 10, -4 }, { 14979, 10, -4 }, { -55966, 10, 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}, { -522, 10, -2 }, { 16625, 10, -4 }, { -66281, 10, -4 }, { -49645, 10, -4 }, { -53538, 10, -4 } }, y { { 12416, 10, -4 }, { -34298, 10, -4 }, { -20037, 10, -4 }, { -213, 10, -4 }, { 41626, 10, -4 }, { -20344, 10, -4 }, { 14957, 10, -4 }, { 11055, 10, -4 }, { 1909, 10, -4 }, { 25042, 10, -4 }, { 21626, 10, -4 }, { -13124, 10, -4 }, { -10366, 10, -4 }, { 35913, 10, -4 }, { 31228, 10, -4 }, { -10627, 10, -4 }, { -1073, 10, -4 }, { 1571, 10, -4 }, { -10526, 10, -4 }, { -11499, 10, -4 }, { -17849, 10, -4 }, { -15027, 10, -4 }, { -20565, 10, -4 }, { 51835, 10, -4 }, { 637, 10, -3 }, { -21667, 10, -4 }, { -89, 10, -4 }, { -13941, 10, -4 }, { -34301, 10, -4 }, { 7979, 10, -4 }, { 19745, 10, -4 }, { 19706, 10, -4 }, { 30439, 10, -4 }, { 27383, 10, -4 }, { 1404, 10, -3 }, { -1924, 10, -3 }, { 32181, 10, -4 }, { 43888, 10, -4 }, { 35835, 10, -4 }, { 25823, 10, -4 }, { -20087, 10, -4 }, { -604, 10, -4 }, { -16108, 10, -4 }, { -1789, 10, -3 }, { -1793, 10, -4 }, { -3022, 10, -3 }, { -28773, 10, -4 }, { -14979, 10, -4 }, { -19677, 10, -4 }, { -16848, 10, -4 }, { 59821, 10, -4 }, { 56554, 10, -4 }, { 47701, 10, -4 }, { 17163, 10, -4 }, { -32496, 10, -4 }, { 5902, 10, -4 }, { -38858, 10, -4 }, { -37451, 10, -4 }, { -38281, 10, -4 }, { -3845, 10, -3 } }, z { { -191, 10, -3 }, { -17999, 10, -4 }, { 773, 10, -3 }, { -6793, 10, -4 }, { 2482, 10, -4 }, { -2546, 10, -4 }, { -6281, 10, -4 }, { -1334, 10, -3 }, { -4139, 10, -4 }, { -15959, 10, -4 }, { 7255, 10, -4 }, { -6937, 10, -4 }, { -4686, 10, -4 }, { -9728, 10, -4 }, { 12435, 10, -4 }, { 5309, 10, -4 }, { -851, 10, -4 }, { -1401, 10, -4 }, { 6786, 10, -4 }, { 20697, 10, -4 }, { 20217, 10, -4 }, { -202, 10, -4 }, { -20077, 10, -4 }, { 7993, 10, -4 }, { 1849, 10, -4 }, { 2583, 10, -4 }, { 467, 10, -3 }, { 4967, 10, -4 }, { 7877, 10, -4 }, { -23726, 10, -4 }, { -13857, 10, -4 }, { -23628, 10, -4 }, { -2144, 10, -3 }, { 6221, 10, -4 }, { 14931, 10, -4 }, { 1505, 10, -4 }, { -8072, 10, -4 }, { -17201, 10, -4 }, { 21609, 10, -4 }, { 15259, 10, -4 }, { 46, 10, -3 }, { 7886, 10, -4 }, { -8, 10, -2 }, { 24731, 10, -4 }, { 25781, 10, -4 }, { -2486, 10, -4 }, { 19329, 10, -4 }, { 28276, 10, -4 }, { -23189, 10, -4 }, { -28202, 10, -4 }, { 686, 10, -4 }, { 16786, 10, -4 }, { 10916, 10, -4 }, { 2042, 10, -4 }, { 2816, 10, -4 }, { 6694, 10, -4 }, { -26427, 10, -4 }, { 1015, 10, -3 }, { 15827, 10, -4 }, { -1946, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967C9600000001" }, { 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 { 80702, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6107, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10006869 2 18341607166087836532", "10169797 241 17470476356911530659", "10319926 262 18051964828375847602", "11456790 92 18260839203023059163", "11578080 2 17629485181239788136", "11763715 3 17024320605000910750", "12160290 23 17754479879541923069", "12166972 35 17458626756652178983", "12293681 160 17542259043040807108", "12422481 6 18268998595926718866", "12788726 201 18335996302263304664", "13004483 165 18409725183792342288", "13134695 92 18265328602449519797", "13140716 1 18411135874348287604", "13540713 4 17771348574287763822", "13692114 37 17834960768158057841", "13955234 65 17688319301655894521", "14068700 675 17967524680161073778", "14081887 123 18269839713758432300", "14178342 30 18122064209067206862", "14955137 171 18126301949744487319", "15420108 30 17556011738659210932", "15775530 1 17983302525700718518", "17349148 13 18341615979292097631", "17492 89 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17694516844378935140", "9777508 108 17980487758542797681", "9896288 288 18194391200681938554", "9981440 41 17412145826337823674" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56426, 10, -2 }, { 1019, 10, -2 }, { 525, 10, -2 }, { 157, 10, -2 }, { 312, 10, -2 }, { 604, 10, -2 }, { -8, 10, -2 }, { -1107, 10, -2 }, { 594, 10, -2 }, { -526, 10, -2 }, { 55, 10, -2 }, { 158, 10, -2 }, { -4, 10, -1 }, { 11, 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 { 1218543, 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 { 3086, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 14, 13, 8, 4, 9, 7, 10, 18, 3, 5, 17, 15, 19, 2, 11, 16, 12, 6 } } } } }, 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 { "28", "1 -0.57", "12 0.48", "13 -0.33", "14 0.27", "15 0.27", "16 0.05", "18 0.58", "2 -0.68", "22 -0.15", "23 0.28", "24 0.27", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 0.28", "3 -0.36", "4 -0.66", "46 0.27", "5 -0.81", "54 0.15", "55 0.15", "56 0.15", "57 0.4", "6 0.03", "7 0.18", "8 0.3", "9 -0.18" } }, { 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 { 64, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 cation", "1 6 cation", "1 6 donor", "4 16 19 20 21 rings", "5 6 9 13 17 22 rings", "6 17 22 25 26 27 28 rings", "6 4 7 8 9 12 13 rings", "6 5 7 10 11 14 15 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }