PC-Compounds ::= { { id { id cid 70579284 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 13, 48, 13, 4, 6, 7, 21, 5, 22, 23, 10, 11, 13, 8, 24, 25, 26, 27, 28, 14, 15, 12, 18, 19, 20, 29, 30, 31, 32, 33, 34, 16, 17, 16, 35, 17, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, double, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 7, below 21, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -42933, 10, -4 }, { -31239, 10, -4 }, { -17438, 10, -4 }, { -3279, 10, -3 }, { -386, 10, -2 }, { -9932, 10, -4 }, { -13919, 10, -4 }, { 4613, 10, -4 }, { 45844, 10, -4 }, { -31606, 10, -4 }, { -53567, 10, -4 }, { 31483, 10, -4 }, { -37109, 10, -4 }, { 8345, 10, -4 }, { 14317, 10, -4 }, { 2178, 10, -3 }, { 27751, 10, -4 }, { 51725, 10, -4 }, { 54454, 10, -4 }, { 48823, 10, -4 }, { -14056, 10, -4 }, { -35694, 10, -4 }, { -37559, 10, -4 }, { -10736, 10, -4 }, { -14565, 10, -4 }, { -16384, 10, -4 }, { -3292, 10, -4 }, { -19463, 10, -4 }, { -31456, 10, -4 }, { -21342, 10, -4 }, { -36872, 10, -4 }, { -55081, 10, -4 }, { -59059, 10, -4 }, { -58172, 10, -4 }, { 871, 10, -4 }, { 1156, 10, -3 }, { 24121, 10, -4 }, { 35097, 10, -4 }, { 46084, 10, -4 }, { 51395, 10, -4 }, { 62201, 10, -4 }, { 54201, 10, -4 }, { 50803, 10, -4 }, { 64963, 10, -4 }, { 45683, 10, -4 }, { 43773, 10, -4 }, { 5956, 10, -3 }, { -41777, 10, -4 } }, y { { 8391, 10, -4 }, { 22757, 10, -4 }, { -13673, 10, -4 }, { -12069, 10, -4 }, { 17, 10, -2 }, { -7105, 10, -4 }, { -28597, 10, -4 }, { -4218, 10, -4 }, { 3928, 10, -4 }, { 7014, 10, -4 }, { 134, 10, -4 }, { 11, 10, -2 }, { 12062, 10, -4 }, { 8047, 10, -4 }, { -13826, 10, -4 }, { 10706, 10, -4 }, { -11167, 10, -4 }, { -6355, 10, -4 }, { 3162, 10, -4 }, { 18009, 10, -4 }, { -9328, 10, -4 }, { -14555, 10, -4 }, { -19693, 10, -4 }, { -1338, 10, -3 }, { 2387, 10, -4 }, { -33848, 10, -4 }, { -30108, 10, -4 }, { -33389, 10, -4 }, { -518, 10, -4 }, { 10307, 10, -4 }, { 15797, 10, -4 }, { -638, 10, -3 }, { -4203, 10, -4 }, { 9836, 10, -4 }, { 156, 10, -2 }, { -23397, 10, -4 }, { 20391, 10, -4 }, { -18822, 10, -4 }, { -6206, 10, -4 }, { -16592, 10, -4 }, { -4119, 10, -4 }, { -6826, 10, -4 }, { 10263, 10, -4 }, { 5522, 10, -4 }, { 26073, 10, -4 }, { 1934, 10, -3 }, { 1934, 10, -3 }, { 15208, 10, -4 } }, z { { 17156, 10, -4 }, { 4257, 10, -4 }, { -3139, 10, -4 }, { -151, 10, -3 }, { -5783, 10, -4 }, { 8679, 10, -4 }, { -4058, 10, -4 }, { 5822, 10, -4 }, { -232, 10, -3 }, { -1843, 10, -3 }, { -9111, 10, -4 }, { 535, 10, -4 }, { 5458, 10, -4 }, { 325, 10, -4 }, { 8672, 10, -4 }, { -2318, 10, -4 }, { 6029, 10, -4 }, { -12473, 10, -4 }, { 10669, 10, -4 }, { -8461, 10, -4 }, { -12585, 10, -4 }, { 8777, 10, -4 }, { -7831, 10, -4 }, { 17657, 10, -4 }, { 11485, 10, -4 }, { 5232, 10, -4 }, { -615, 10, -3 }, { -12203, 10, -4 }, { -26387, 10, -4 }, { -16498, 10, -4 }, { -22372, 10, -4 }, { -1779, 10, -3 }, { -675, 10, -4 }, { -11312, 10, -4 }, { -1955, 10, -4 }, { 13016, 10, -4 }, { -6597, 10, -4 }, { 8354, 10, -4 }, { -21873, 10, -4 }, { -8584, 10, -4 }, { -14798, 10, -4 }, { 15164, 10, -4 }, { 18183, 10, -4 }, { 8632, 10, -4 }, { -173, 10, -3 }, { -181, 10, -2 }, { -10262, 10, -4 }, { 24113, 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 "0434F45400000001" }, { 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 { 63746, 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 { 40761, 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 { "11045977 3 12829493661755065974", "11370993 144 13912870978680091189", "11796584 16 15482676741022314076", "12236239 1 18333728026912776355", "12596602 18 13623535670905330724", "12916748 109 18412830187549370331", "13583140 156 17240481403527983193", "14251751 93 18271521017430340118", "14251764 75 17482843268795827513", "14573314 32 17775287157902718286", "15183329 4 18412549773915203590", "15239154 128 18113334215364986972", "15375358 24 17988925591563760918", "15788980 27 16989127560692378692", "15880784 105 12540701422392820052", "1601671 61 18334011688338973180", "17834072 8 18409168809813542622", "18186145 218 18408039624045624176", "18222031 100 11455892456025137674", "19489759 90 17846777416546034482", "19862831 5 18272091608340953538", "200 152 10447930563965355339", "20645477 56 18335137621956883078", "20645477 70 18131075909638156638", "20871999 31 17917994996490486283", "221357 26 18131064944185514985", "23198884 109 18202284710025155863", "23402539 116 17846499209886786617", "23402655 69 18410296947672503414", "23557571 272 18267869556815968911", "23559900 14 17916574470422328248", "2838139 119 17242144921971920189", "34797466 226 16988567969683386504", "3545911 37 18333447655842965539", "474 4 17749391502810465972", "5104073 3 18114741650705163128", "5283173 99 16486977254396851920", "542803 24 17632580456758863776", "543358 83 18335139808891587848", "543368 44 18341050829919677800", "90127 26 17240762818011147863" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39985, 10, -2 }, { 1248, 10, -2 }, { 201, 10, -2 }, { 128, 10, -2 }, { 471, 10, -2 }, { 51, 10, -2 }, { 8, 10, -2 }, { -402, 10, -2 }, { 177, 10, -2 }, { -79, 10, -2 }, { 1, 10, -1 }, { -46, 10, -2 }, { -18, 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 { 80728, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2361, 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, 56, 61, 57, 83, 63, 16, 53, 98, 117, 116, 132, 13, 119, 35, 128, 38, 18, 77, 107, 41, 135, 125, 84, 54, 60, 34, 29, 82, 108, 50, 47, 102, 64, 71, 70, 103, 58, 87, 28, 10, 7, 46, 76, 88, 73, 92, 90, 43, 101, 110, 80, 134, 27, 124, 126, 17, 32, 112, 59, 3, 42, 86, 66, 74, 123, 94, 44, 8, 89, 121, 24, 48, 68, 20, 39, 131, 40, 23, 67, 37, 129, 75, 95, 130, 49, 79, 81, 21, 72, 19, 91, 85, 97, 115, 22, 55, 5, 118, 11, 105, 2, 104, 14, 106, 120, 100, 45, 31, 36, 69, 9, 6, 52, 4, 113, 51, 62, 26, 122, 93, 127, 78, 30, 133, 33, 99, 109, 96, 114, 25, 111, 15, 65, 12 } } } } }, 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 { "17", "1 -0.65", "12 -0.14", "13 0.66", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.57", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "48 0.5", "5 0.06", "6 0.14", "8 -0.14", "9 0.14" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 7 hydrophobe", "3 1 2 13 anion", "3 5 10 11 hydrophobe", "4 3 4 5 6 hydrophobe", "4 9 18 19 20 hydrophobe", "6 8 12 14 15 16 17 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }