PC-Compounds ::= { { id { id cid 67357428 }, 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 }, element { cl, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 18, 5, 7, 8, 13, 5, 6, 9, 19, 20, 21, 7, 13, 22, 23, 24, 10, 11, 12, 14, 15, 25, 26, 27, 28, 29, 30, 31, 32, 33, 16, 34, 17, 35, 18, 36, 18, 37 }, order { single, single, single, single, triple, 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, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 9, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 7, bottom 13, below 22, 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 }, conformers { { x { { -56887, 10, -4 }, { 24005, 10, -4 }, { -3355, 10, -4 }, { 1167, 10, -4 }, { 11567, 10, -4 }, { 6903, 10, -4 }, { 21988, 10, -4 }, { 35659, 10, -4 }, { -13414, 10, -4 }, { 48081, 10, -4 }, { 36904, 10, -4 }, { 33942, 10, -4 }, { 1161, 10, -4 }, { -23285, 10, -4 }, { -16986, 10, -4 }, { -36727, 10, -4 }, { -30428, 10, -4 }, { -40298, 10, -4 }, { 2085, 10, -4 }, { 1058, 10, -3 }, { 10093, 10, -4 }, { 5133, 10, -4 }, { 25198, 10, -4 }, { 27481, 10, -4 }, { 57188, 10, -4 }, { 48972, 10, -4 }, { 4817, 10, -3 }, { 46376, 10, -4 }, { 36829, 10, -4 }, { 28973, 10, -4 }, { 43012, 10, -4 }, { 33033, 10, -4 }, { 25863, 10, -4 }, { -20634, 10, -4 }, { -9656, 10, -4 }, { -44311, 10, -4 }, { -33072, 10, -4 } }, y { { -7136, 10, -4 }, { -3031, 10, -4 }, { 28583, 10, -4 }, { -91, 10, -3 }, { -8748, 10, -4 }, { 13456, 10, -4 }, { 11502, 10, -4 }, { -6987, 10, -4 }, { -2484, 10, -4 }, { -493, 10, -4 }, { -22252, 10, -4 }, { -2315, 10, -4 }, { 21924, 10, -4 }, { -1169, 10, -4 }, { -5244, 10, -4 }, { -2618, 10, -4 }, { -6694, 10, -4 }, { -5382, 10, -4 }, { -4561, 10, -4 }, { -19444, 10, -4 }, { -7138, 10, -4 }, { 18252, 10, -4 }, { 17128, 10, -4 }, { 15696, 10, -4 }, { -4157, 10, -4 }, { -2895, 10, -4 }, { 10414, 10, -4 }, { -25475, 10, -4 }, { -25965, 10, -4 }, { -27386, 10, -4 }, { -5062, 10, -4 }, { 8456, 10, -4 }, { -7302, 10, -4 }, { 1012, 10, -4 }, { -6192, 10, -4 }, { -1557, 10, -4 }, { -8807, 10, -4 } }, z { { -637, 10, -3 }, { 5576, 10, -4 }, { -10786, 10, -4 }, { 8445, 10, -4 }, { 388, 10, -4 }, { 8196, 10, -4 }, { 5775, 10, -4 }, { -2181, 10, -4 }, { 472, 10, -3 }, { 4008, 10, -4 }, { -1679, 10, -4 }, { -16683, 10, -4 }, { -2427, 10, -4 }, { 14488, 10, -4 }, { -8478, 10, -4 }, { 11058, 10, -4 }, { -11908, 10, -4 }, { -214, 10, -3 }, { 18814, 10, -4 }, { 2523, 10, -4 }, { -10288, 10, -4 }, { 17904, 10, -4 }, { -3006, 10, -4 }, { 14298, 10, -4 }, { -884, 10, -4 }, { 14671, 10, -4 }, { 2971, 10, -4 }, { -6175, 10, -4 }, { 8639, 10, -4 }, { -7223, 10, -4 }, { -22263, 10, -4 }, { -18184, 10, -4 }, { -22111, 10, -4 }, { 24799, 10, -4 }, { -1641, 10, -3 }, { 18772, 10, -4 }, { -22238, 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 "0403CAF400000001" }, { 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 { 528279, 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 { 25372, 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 { "10498660 4 14851879283837046839", "11578080 2 17844786149317377712", "12236239 1 17703791435713063107", "122479 349 8502074263213599706", "12507560 40 14548743867755386506", "12553582 1 18340496599087289162", "12617007 42 18186800313699687765", "12670546 56 17132112455025426545", "12892183 10 14907904825420270282", "13581323 91 15769777952886432811", "13583140 156 14835831816728795554", "15238133 3 17024004026861097213", "15342816 4 18131075913574200278", "15848700 24 18410290319889353000", "15848702 151 18272653441645049879", "16945 1 18334863822656208832", "17357779 13 18335689538361114245", "1813 80 18342751705651246324", "18186145 218 18261659476845845091", "187816 3 17821728329704502802", "19784866 140 18041275461454014570", "200 152 17917988387110772211", "20361792 2 18411138043222356596", "20645477 70 18130787879892193646", "20871999 31 17967809401874701213", "21267235 1 17560808752940182335", "21285901 2 18337108973301539558", "221357 26 18187353334369007869", "2255824 54 18201440332814450162", "22620623 9 18196381320463926437", "22646028 28 17632576076124531663", "22854114 59 9871754602464145403", "23175994 123 18113341903361714845", "23402539 116 18335980891756999322", "23419403 2 13066090924922872185", "23557571 272 18041269990019126620", "23559900 14 16414904361543113914", "2748010 2 18048889786209468658", "2871803 45 18335985272977354986", "298252 57 13840266991645373681", "3060560 45 18411973693619108143", "3286 77 17632572751582253848", "4325135 7 18060420240402060156", "5104073 3 17274824679476885147", "6333272 397 9295285049466764334", "7164475 11 18116435843399267228", "7495541 125 17677341639787608675", "81228 2 18189057503834674232", "83771 10 18272368655206265048", "960060 61 18334581251888117311", "9971528 1 18411694426540391857", "9981440 41 12833481710952241326" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36234, 10, -2 }, { 95, 10, -1 }, { 187, 10, -2 }, { 129, 10, -2 }, { 4, 10, 0 }, { 106, 10, -2 }, { 15, 10, -2 }, { -458, 10, -2 }, { 11, 10, -1 }, { -11, 10, -1 }, { 51, 10, -2 }, { 32, 10, -2 }, { 12, 10, -2 }, { -6, 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 { 749453, 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 { 2096, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 2, 4 } } } } }, 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 { "19", "1 -0.18", "13 0.36", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.18", "2 -0.81", "3 -0.56", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 0.14", "5 0.27", "6 0.2", "7 0.27", "8 0.27", "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 { 3, 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 { "5", "1 2 cation", "1 3 acceptor", "4 8 10 11 12 hydrophobe", "5 2 4 5 6 7 rings", "6 9 14 15 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }