PC-Compounds ::= { { id { id cid 56593027 }, 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 }, element { f, f, f, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 23, 23, 23, 14, 22, 23, 12, 13, 14, 8, 9, 14, 15, 17, 11, 12, 24, 25, 13, 26, 27, 28, 29, 30, 31, 16, 17, 18, 19, 32, 20, 33, 21, 34, 22, 35, 22, 36 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 63532, 10, -4 }, { 46772, 10, -4 }, { 61666, 10, -4 }, { -4825, 10, -3 }, { 47058, 10, -4 }, { -423, 10, -2 }, { -2656, 10, -3 }, { -15901, 10, -4 }, { -23798, 10, -4 }, { -42746, 10, -4 }, { -54731, 10, -4 }, { -33414, 10, -4 }, { -55979, 10, -4 }, { -39825, 10, -4 }, { -575, 10, -3 }, { 7828, 10, -4 }, { -10533, 10, -4 }, { 18275, 10, -4 }, { 10566, 10, -4 }, { 31459, 10, -4 }, { 23749, 10, -4 }, { 34195, 10, -4 }, { 54687, 10, -4 }, { -38132, 10, -4 }, { -45798, 10, -4 }, { -638, 10, -2 }, { -52505, 10, -4 }, { -27263, 10, -4 }, { -27108, 10, -4 }, { -6072, 10, -3 }, { -61603, 10, -4 }, { -5318, 10, -4 }, { 1644, 10, -3 }, { 2636, 10, -4 }, { 39506, 10, -4 }, { 25825, 10, -4 } }, y { { -17281, 10, -4 }, { -11414, 10, -4 }, { 3573, 10, -4 }, { 16619, 10, -4 }, { -4881, 10, -4 }, { -5785, 10, -4 }, { 12003, 10, -4 }, { 3768, 10, -4 }, { 25336, 10, -4 }, { -28906, 10, -4 }, { -25579, 10, -4 }, { -17105, 10, -4 }, { -10537, 10, -4 }, { 787, 10, -3 }, { 12378, 10, -4 }, { 7957, 10, -4 }, { 25455, 10, -4 }, { 15544, 10, -4 }, { -3942, 10, -4 }, { 11232, 10, -4 }, { -8256, 10, -4 }, { -669, 10, -4 }, { -7379, 10, -4 }, { -38496, 10, -4 }, { -29205, 10, -4 }, { -30934, 10, -4 }, { -28011, 10, -4 }, { -15267, 10, -4 }, { -18772, 10, -4 }, { -5644, 10, -4 }, { -7998, 10, -4 }, { 34912, 10, -4 }, { 24821, 10, -4 }, { -10029, 10, -4 }, { 17263, 10, -4 }, { -17527, 10, -4 } }, z { { -158, 10, -3 }, { -14316, 10, -4 }, { -7838, 10, -4 }, { -3649, 10, -4 }, { 76, 10, -2 }, { -1522, 10, -4 }, { -278, 10, -4 }, { 935, 10, -4 }, { -603, 10, -4 }, { 3695, 10, -4 }, { -5041, 10, -4 }, { 1286, 10, -4 }, { -3311, 10, -4 }, { -1903, 10, -4 }, { 1713, 10, -4 }, { 3234, 10, -4 }, { 782, 10, -4 }, { -2046, 10, -4 }, { 9978, 10, -4 }, { -583, 10, -4 }, { 1144, 10, -3 }, { 616, 10, -3 }, { -4152, 10, -4 }, { 119, 10, -3 }, { 14225, 10, -4 }, { -2107, 10, -4 }, { -155, 10, -2 }, { 10128, 10, -4 }, { -751, 10, -3 }, { -11874, 10, -4 }, { 5747, 10, -4 }, { 1022, 10, -4 }, { -7409, 10, -4 }, { 14257, 10, -4 }, { -4698, 10, -4 }, { 16713, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F8A8300000001" }, { 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 { 631728, 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 { 35585, 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 { "10 15 11095884895249089911", "10087517 78 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"15352361 1 18337949103897416691", "15537594 2 18186523168371420715", "15880784 105 18202003265303270169", "16120349 21 18340496642881020355", "18681886 176 18409162251477726280", "193927 3 18342746238141885063", "20621476 21 17988653977716034750", "21054139 6 18186518800590400242", "21267235 1 18335987545188887627", "21623969 137 17203894050539555694", "221490 88 18263364848775520401", "22393880 68 18260256443520249677", "22950370 63 18340208591475695393", "2297311 6 18342742909647784053", "23035841 295 18410011005312633081", "23379529 103 18340493377450717822", "23402539 116 18335416854965939956", "23522609 53 18122659177449049185", "23557571 272 18130507414280711928", "23559900 14 18411691114930995001", "238078 22 18408884027575058801", "25122255 55 18202009814975655862", "2838139 119 14129051539111751414", "2871803 45 18187637059444169339", "3004659 81 18114736127171393827", "335352 9 18409442606127011493", "4214541 1 18408880742215117041", "465052 167 18201161056365259574", "5104073 3 18273492390170464704", "559249 180 18410570665880235663", "59755656 215 18411133598379903679", "7062679 117 18408323289149681264", "7495541 125 17846776326120531936", "7970288 3 18197492038157665575" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41985, 10, -2 }, { 1491, 10, -2 }, { 274, 10, -2 }, { 86, 10, -2 }, { 726, 10, -2 }, { 2, 10, -2 }, { -1, 10, -2 }, { 997, 10, -2 }, { 351, 10, -2 }, { -342, 10, -2 }, { 12, 10, -2 }, { 73, 10, -2 }, { 23, 10, -2 }, { 19, 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 { 909093, 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 { 2324, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 1, 18, 10, 16, 3, 17, 9, 15, 24, 4, 21, 11, 14, 5, 23, 2, 20, 7, 19, 22, 13, 8, 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 { "26", "1 -0.34", "12 0.3", "13 0.3", "14 0.64", "15 0.23", "16 0.05", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 0.08", "23 1.3", "3 -0.34", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.36", "6 -0.66", "7 0.83", "8 -0.71", "9 -0.71" } }, { 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 { 6, 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 4 acceptor", "1 5 acceptor", "1 8 acceptor", "1 9 acceptor", "5 6 10 11 12 13 rings", "5 7 8 9 15 17 rings", "6 16 18 19 20 21 22 rings" } } }, count { heavy-atom 23, 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 } } }