PC-Compounds ::= { { id { id cid 71314317 }, 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 { 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 }, isotope { { aid 21, value 2 }, { aid 22, value 2 }, { aid 33, value 2 }, { aid 34, value 2 }, { aid 35, value 2 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16 }, aid2 { 15, 36, 15, 4, 13, 14, 17, 6, 18, 19, 7, 8, 15, 20, 11, 12, 9, 10, 16, 21, 22, 11, 23, 12, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 7, top 8, bottom 15, below 20, 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 }, conformers { { x { { -47021, 10, -4 }, { -29746, 10, -4 }, { 40551, 10, -4 }, { 31567, 10, -4 }, { -24696, 10, -4 }, { 16897, 10, -4 }, { -10211, 10, -4 }, { -29343, 10, -4 }, { -2088, 10, -4 }, { -478, 10, -3 }, { 11466, 10, -4 }, { 8775, 10, -4 }, { 55099, 10, -4 }, { 3955, 10, -3 }, { -33784, 10, -4 }, { -22236, 10, -4 }, { 3743, 10, -3 }, { 34827, 10, -4 }, { 32869, 10, -4 }, { -26976, 10, -4 }, { -27775, 10, -4 }, { -40111, 10, -4 }, { -6156, 10, -4 }, { -10937, 10, -4 }, { 17663, 10, -4 }, { 12898, 10, -4 }, { 61582, 10, -4 }, { 56074, 10, -4 }, { 58818, 10, -4 }, { 46832, 10, -4 }, { 2968, 10, -3 }, { 41558, 10, -4 }, { -2629, 10, -3 }, { -115, 10, -2 }, { -23634, 10, -4 }, { -52648, 10, -4 } }, y { { 5424, 10, -4 }, { 19721, 10, -4 }, { -2175, 10, -4 }, { 9587, 10, -4 }, { -3798, 10, -4 }, { 6112, 10, -4 }, { -327, 10, -4 }, { -1487, 10, -3 }, { -1924, 10, -4 }, { 449, 10, -3 }, { 1294, 10, -4 }, { 7708, 10, -4 }, { 249, 10, -3 }, { -13996, 10, -4 }, { 8405, 10, -4 }, { -28142, 10, -4 }, { -5635, 10, -4 }, { 13443, 10, -4 }, { 17956, 10, -4 }, { -7256, 10, -4 }, { -11705, 10, -4 }, { -1665, 10, -3 }, { -5665, 10, -4 }, { 5802, 10, -4 }, { 44, 10, -4 }, { 1143, 10, -3 }, { -5641, 10, -4 }, { 10753, 10, -4 }, { 5921, 10, -4 }, { -21749, 10, -4 }, { -18701, 10, -4 }, { -1091, 10, -3 }, { -35801, 10, -4 }, { -27366, 10, -4 }, { -31567, 10, -4 }, { 13333, 10, -4 } }, z { { -1876, 10, -4 }, { 1376, 10, -4 }, { 4062, 10, -4 }, { -237, 10, -4 }, { -3068, 10, -4 }, { -974, 10, -4 }, { -2343, 10, -4 }, { 6806, 10, -4 }, { -1357, 10, -3 }, { 9568, 10, -4 }, { -12885, 10, -4 }, { 10252, 10, -4 }, { 5005, 10, -4 }, { -5612, 10, -4 }, { -962, 10, -4 }, { 4458, 10, -4 }, { 14, 10, -1 }, { -9994, 10, -4 }, { 6755, 10, -4 }, { -13254, 10, -4 }, { 1719, 10, -3 }, { 5743, 10, -4 }, { -22927, 10, -4 }, { 18425, 10, -4 }, { -21723, 10, -4 }, { 19593, 10, -4 }, { 8438, 10, -4 }, { 12126, 10, -4 }, { -471, 10, -3 }, { -2976, 10, -4 }, { -5232, 10, -4 }, { -15927, 10, -4 }, { 11148, 10, -4 }, { 6426, 10, -4 }, { -5844, 10, -4 }, { -462, 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 "04402B8D00000001" }, { 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 { 319721, 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 { 30506, 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 { "10465860 250 18272368685192077448", "11401426 45 16415473848384083093", "11769659 78 18189052152310366594", "12236239 1 17312823797132197013", "124424 183 18131348617926771449", "12500047 106 18408880737408362331", "12670546 56 18337383842798117408", "13583140 156 18059288868047246298", "13675066 3 18131348631328508044", "13760787 19 18334862748793162966", "14115302 16 18335146396622457229", "14289901 80 18190745438824329272", "15375358 24 18202001014919884510", "15653759 3 18342739666942071017", "16945 1 16343433885286995644", "17349148 13 15123503718367358772", "17834072 33 18114187492586842836", "17834074 16 18408605868160204074", "1813 80 16588028974602275694", "18186145 218 11530477827147441046", "19026448 4 18410574024133379928", "19026448 5 18041283265699559692", "19141452 34 18113897165097069806", "19422 9 17968380159972703654", "200 152 15697994141934472733", "20279233 1 17846224366444803239", "20281475 54 17967810553163059582", "20645477 56 18408040714978159209", "20645477 70 17346038862291336734", "22485316 2 18260545624164012218", "23402539 116 18412536614172163109", "23493267 7 18343018869796725393", "23559900 14 18342177739918944234", "26918003 58 18342172267956464554", "4072396 5 17059771109630647974", "4214541 1 18408040727704604176", "474 4 13686003346048060282", "58051976 100 18260831522387416518", "633830 44 15646772305832246940", "9709674 26 18343025484273610646" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31753, 10, -2 }, { 913, 10, -2 }, { 178, 10, -2 }, { 106, 10, -2 }, { 623, 10, -2 }, { 11, 10, -1 }, { 15, 10, -2 }, { 15, 10, -2 }, { -97, 10, -2 }, { -168, 10, -2 }, { -28, 10, -2 }, { 18, 10, -2 }, { 3, 10, -2 }, { 56, 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 { 641085, 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 { 186, 10, 0 } } } } }, 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, 27, 40, 37, 60, 39, 4, 58, 57, 30, 44, 20, 59, 51, 41, 62, 50, 53, 32, 35, 43, 12, 45, 61, 47, 46, 15, 52, 14, 49, 36, 54, 28, 31, 34, 56, 10, 42, 22, 33, 6, 24, 3, 16, 5, 48, 25, 38, 17, 9, 11, 7, 13, 23, 55, 29, 21, 8, 26, 18, 2, 19 } } } } }, 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 { "16", "1 -0.65", "10 -0.15", "11 -0.15", "12 -0.15", "15 0.66", "2 -0.57", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "36 0.5", "4 0.14", "5 0.2", "6 -0.14", "7 -0.14", "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 16 hydrophobe", "1 2 acceptor", "3 1 2 15 anion", "3 3 13 14 hydrophobe", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 5, covalent-unit 1, tautomers 1 } } }