PC-Compounds ::= { { id { id cid 71402198 }, 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 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 5, 11, 13, 27, 12, 14, 7, 8, 9, 10, 12, 9, 16, 10, 17, 18, 19, 13, 20, 21, 14, 22, 23, 15, 24, 25, 26 }, order { single, single, single, single, double, double, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -28216, 10, -4 }, { -56046, 10, -4 }, { 31892, 10, -4 }, { 39745, 10, -4 }, { -14843, 10, -4 }, { 12567, 10, -4 }, { -5897, 10, -4 }, { -10084, 10, -4 }, { 7807, 10, -4 }, { 362, 10, -3 }, { -36933, 10, -4 }, { 26856, 10, -4 }, { -4968, 10, -3 }, { 36801, 10, -4 }, { 4241, 10, -3 }, { -9551, 10, -4 }, { -16683, 10, -4 }, { 14471, 10, -4 }, { 7124, 10, -4 }, { -32458, 10, -4 }, { -39254, 10, -4 }, { -56543, 10, -4 }, { -47444, 10, -4 }, { 48073, 10, -4 }, { 49114, 10, -4 }, { 34328, 10, -4 }, { -64149, 10, -4 } }, y { { -3856, 10, -4 }, { -6936, 10, -4 }, { 17389, 10, -4 }, { -8897, 10, -4 }, { -1436, 10, -4 }, { 3522, 10, -4 }, { -12059, 10, -4 }, { 11667, 10, -4 }, { -958, 10, -3 }, { 14144, 10, -4 }, { 6206, 10, -4 }, { 6103, 10, -4 }, { -348, 10, -4 }, { -5179, 10, -4 }, { -10738, 10, -4 }, { -22284, 10, -4 }, { 20195, 10, -4 }, { -18094, 10, -4 }, { 24421, 10, -4 }, { 11574, 10, -4 }, { 13215, 10, -4 }, { 7111, 10, -4 }, { -7875, 10, -4 }, { -2983, 10, -4 }, { -19061, 10, -4 }, { -14429, 10, -4 }, { -11024, 10, -4 } }, z { { -2775, 10, -4 }, { -3566, 10, -4 }, { 111, 10, -4 }, { 12975, 10, -4 }, { -2018, 10, -4 }, { -468, 10, -4 }, { -719, 10, -4 }, { -2543, 10, -4 }, { 56, 10, -4 }, { -1767, 10, -4 }, { 2359, 10, -4 }, { 325, 10, -4 }, { 7316, 10, -4 }, { 1721, 10, -4 }, { -11007, 10, -4 }, { -302, 10, -4 }, { -3826, 10, -4 }, { 1077, 10, -4 }, { -2259, 10, -4 }, { 10815, 10, -4 }, { -574, 10, -3 }, { 11428, 10, -4 }, { 14943, 10, -4 }, { -16223, 10, -4 }, { -869, 10, -3 }, { -17365, 10, -4 }, { -73, 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 "044182D600000001" }, { 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 { 412444, 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 { 30452, 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 { "10130415 120 18411133645534606728", "11132069 177 18272925016368624322", "11287383 113 13973958835755458599", "11471102 20 18409448111051511069", "12032990 46 18409733932535047324", "12236239 1 17988644117045583335", "13533116 47 15913054170820282982", "13675066 3 17917989460293335977", "13690532 89 18408603664978734957", "13760787 5 18335134319364266669", "13862211 1 18408880733345769963", "14252887 29 18202289065222525934", "14943859 89 15554442985953801655", "16945 1 18337946797362692262", "17834072 33 18201718492176589743", "17862501 102 18344144804643444305", "18186145 218 18261106391862454214", "18522853 295 18408603643662251470", "20645477 70 18411702084461552614", "21267235 1 18411428292822696607", "23402539 116 16128653029782159345", "23559900 14 18060421356808674952", "265663 24 17704072902242056103", "42 15 18408605855406807217", "465052 167 18187653500247045771", "4990 188 18201728327155968495", "5104073 3 18340488967009344435", "522135 26 17967251996844975126", "53655031 270 18341614785079705633", "5374978 207 18273492386102168312", "69090 78 18202560696234369199", "7364860 26 18271245027986462100" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 28522, 10, -2 }, { 995, 10, -2 }, { 14, 10, -1 }, { 83, 10, -2 }, { 808, 10, -2 }, { 31, 10, -2 }, { -7, 10, -2 }, { -227, 10, -2 }, { -63, 10, -2 }, { -75, 10, -2 }, { 9, 10, -2 }, { -49, 10, -2 }, { -16, 10, -2 }, { -3, 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 { 587349, 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 { 1635, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 76, 100, 98, 40, 85, 95, 9, 105, 23, 82, 99, 16, 52, 36, 56, 66, 96, 88, 39, 113, 29, 11, 90, 44, 20, 106, 94, 48, 84, 15, 110, 53, 101, 42, 74, 104, 21, 63, 31, 14, 13, 86, 35, 24, 67, 75, 79, 57, 59, 51, 27, 107, 25, 38, 97, 41, 89, 83, 7, 50, 72, 54, 49, 108, 32, 69, 92, 28, 33, 26, 17, 102, 77, 34, 111, 68, 70, 64, 55, 43, 112, 60, 87, 19, 58, 78, 10, 93, 5, 3, 71, 62, 4, 61, 46, 45, 73, 81, 80, 30, 2, 65, 109, 12, 103, 91, 6, 47, 18, 8, 37, 22 } } } } }, 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 { "20", "1 -0.36", "10 -0.15", "11 0.28", "12 0.48", "13 0.28", "14 0.51", "15 0.06", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.68", "27 0.4", "3 -0.57", "4 -0.57", "5 0.08", "6 0.09", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 5, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 15, 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 } } }