PC-Compounds ::= { { id { id cid 24508594 }, 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, 49, 50 }, element { f, f, f, o, n, n, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 29, 29, 29, 13, 14, 9, 11, 12, 10, 16, 41, 16, 25, 22, 25, 10, 30, 31, 15, 32, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 17, 18, 19, 20, 42, 21, 43, 22, 24, 23, 44, 23, 45, 26, 46, 27, 47, 29, 28, 48, 28, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 6, top 9, bottom 15, below 32, 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, 49, 50 }, conformers { { x { { 24207, 10, -4 }, { 43665, 10, -4 }, { 32598, 10, -4 }, { -52307, 10, -4 }, { -33182, 10, -4 }, { -6006, 10, -4 }, { 12256, 10, -4 }, { 3178, 10, -3 }, { -28483, 10, -4 }, { -13412, 10, -4 }, { -35044, 10, -4 }, { -45741, 10, -4 }, { -4007, 10, -3 }, { -50505, 10, -4 }, { -8299, 10, -4 }, { 6723, 10, -4 }, { -8288, 10, -4 }, { -3607, 10, -4 }, { 1305, 10, -3 }, { -3584, 10, -4 }, { 1096, 10, -4 }, { 2596, 10, -3 }, { 1107, 10, -4 }, { 7063, 10, -4 }, { 24614, 10, -4 }, { 3261, 10, -3 }, { 13938, 10, -4 }, { 26726, 10, -4 }, { 31133, 10, -4 }, { -30157, 10, -4 }, { -34179, 10, -4 }, { -11634, 10, -4 }, { -2566, 10, -3 }, { -42323, 10, -4 }, { -5345, 10, -3 }, { -44268, 10, -4 }, { -32672, 10, -4 }, { -42045, 10, -4 }, { -60157, 10, -4 }, { -43458, 10, -4 }, { -9166, 10, -4 }, { -11933, 10, -4 }, { -3661, 10, -4 }, { -3582, 10, -4 }, { 4703, 10, -4 }, { 4756, 10, -4 }, { -2929, 10, -4 }, { 42629, 10, -4 }, { 9342, 10, -4 }, { 32159, 10, -4 } }, y { { 5971, 10, -4 }, { 1727, 10, -4 }, { 19326, 10, -4 }, { -21029, 10, -4 }, { -509, 10, -3 }, { -1645, 10, -4 }, { 2126, 10, -4 }, { -11908, 10, -4 }, { 7567, 10, -4 }, { 9405, 10, -4 }, { -3997, 10, -4 }, { -9272, 10, -4 }, { -17277, 10, -4 }, { -22433, 10, -4 }, { 22477, 10, -4 }, { -5221, 10, -4 }, { 34, 10, -1 }, { 22987, 10, -4 }, { -15986, 10, -4 }, { 46031, 10, -4 }, { 35019, 10, -4 }, { -19039, 10, -4 }, { 4654, 10, -3 }, { -23511, 10, -4 }, { -1714, 10, -4 }, { -2975, 10, -3 }, { -34161, 10, -4 }, { -37282, 10, -4 }, { 6137, 10, -4 }, { 7608, 10, -4 }, { 16095, 10, -4 }, { 9607, 10, -4 }, { -1542, 10, -4 }, { 3885, 10, -4 }, { -1582, 10, -4 }, { -10713, 10, -4 }, { -25271, 10, -4 }, { -16299, 10, -4 }, { -25258, 10, -4 }, { -30599, 10, -4 }, { -4624, 10, -4 }, { 33738, 10, -4 }, { 1429, 10, -3 }, { 55004, 10, -4 }, { 35432, 10, -4 }, { 55911, 10, -4 }, { -21541, 10, -4 }, { -324, 10, -2 }, { -40017, 10, -4 }, { -45585, 10, -4 } }, z { { -33206, 10, -4 }, { -24615, 10, -4 }, { -18236, 10, -4 }, { -15932, 10, -4 }, { -2137, 10, -4 }, { 6863, 10, -4 }, { -698, 10, -3 }, { -5406, 10, -4 }, { 3458, 10, -4 }, { 1067, 10, -4 }, { -16674, 10, -4 }, { 4246, 10, -4 }, { -22266, 10, -4 }, { -1836, 10, -4 }, { 6786, 10, -4 }, { 2853, 10, -4 }, { -1074, 10, -4 }, { 19914, 10, -4 }, { 9005, 10, -4 }, { 4189, 10, -4 }, { 25177, 10, -4 }, { 4395, 10, -4 }, { 17314, 10, -4 }, { 1926, 10, -3 }, { -10559, 10, -4 }, { 10314, 10, -4 }, { 24995, 10, -4 }, { 20515, 10, -4 }, { -21433, 10, -4 }, { 14326, 10, -4 }, { -48, 10, -3 }, { -9759, 10, -4 }, { -21741, 10, -4 }, { -19006, 10, -4 }, { 2851, 10, -4 }, { 15011, 10, -4 }, { -2097, 10, -3 }, { -32989, 10, -4 }, { 2487, 10, -4 }, { 161, 10, -4 }, { 16008, 10, -4 }, { -11308, 10, -4 }, { 26418, 10, -4 }, { -1931, 10, -4 }, { 35413, 10, -4 }, { 21416, 10, -4 }, { 23006, 10, -4 }, { 6986, 10, -4 }, { 32898, 10, -4 }, { 24934, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0175F8B200000001" }, { 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 { 806798, 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 { 45851, 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 { "10764073 3 16021613360635981393", "10940486 97 17547865053235159318", "11049842 53 16904701285196175438", "11421498 54 18410859841127114270", "11552529 35 17763438648545299602", "11578080 2 17901910150741391540", "11763715 3 18269546161513313298", "12160290 23 17485927428764869833", "12293681 160 18191886706361267238", "12553582 1 18202563986617265343", "12597179 24 17333368403272245625", "12788726 201 18196375806163261521", "13009979 54 18193550069432624442", "13149001 5 17906189690440368005", "133893 2 17169855287925369046", "13911987 19 17389134366064619972", "13965767 371 16174537517961310744", "14068700 675 18118383082423535682", "14784336 7 18407764729575950490", "14787075 74 18339068380848443362", "14932702 115 17105130628658682975", "15484559 13 17117165935040604397", "15842332 3 17974304118254211194", "1813 80 17846219994574206455", "18603816 31 15611248987715845790", "19319366 153 18187644777258664415", "20505436 4 17616575806992456612", "20567600 347 17121965290141665541", "20600515 1 17703777141993551211", "20642791 105 17472404466588487345", "2132832 1 18116701916359536298", "23598288 3 18122919629024179673", "238 59 17095532772685253782", "238918 7 16756067684372609771", "266924 1 18190473657388176464", "376196 1 15358262730936369495", "57359948 33 17173444244703927143", "6669772 16 17835223920313608704", "6992083 37 17252307505677704320", "7471813 234 18263071141916631670", "86090 222 17541379476920166259", "9841814 1 18130213973941371759" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54919, 10, -2 }, { 778, 10, -2 }, { 587, 10, -2 }, { 281, 10, -2 }, { 583, 10, -2 }, { 573, 10, -2 }, { 122, 10, -2 }, { -929, 10, -2 }, { 413, 10, -2 }, { 88, 10, -2 }, { -41, 10, -1 }, { -243, 10, -2 }, { 24, 10, -2 }, { -415, 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 { 1193434, 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 { 2995, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 45, 55, 75, 122, 24, 133, 114, 9, 121, 110, 135, 128, 16, 88, 109, 81, 56, 82, 98, 18, 129, 71, 27, 36, 17, 136, 93, 30, 92, 59, 51, 91, 119, 21, 11, 79, 111, 131, 44, 134, 116, 7, 105, 53, 2, 37, 104, 127, 132, 35, 137, 89, 72, 96, 60, 86, 57, 26, 65, 61, 64, 54, 12, 70, 138, 97, 58, 4, 120, 25, 6, 100, 48, 108, 95, 115, 106, 52, 43, 107, 3, 34, 50, 74, 78, 76, 90, 69, 32, 94, 8, 126, 112, 80, 117, 125, 113, 40, 99, 63, 84, 83, 77, 87, 102, 33, 13, 5, 22, 10, 29, 41, 23, 118, 124, 68, 123, 38, 31, 66, 47, 130, 15, 46, 19, 20, 73, 49, 67, 14, 28, 39, 85, 42, 62, 103, 101 } } } } }, 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 { "38", "1 -0.34", "10 0.51", "11 0.27", "12 0.27", "13 0.28", "14 0.28", "15 -0.14", "16 0.41", "17 -0.15", "18 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 0.31", "23 -0.15", "24 -0.15", "25 0.48", "26 -0.15", "27 -0.15", "28 -0.15", "29 1.16", "3 -0.34", "4 -0.56", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "6 -0.87", "7 -0.62", "8 -0.62", "9 0.27" } }, { 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 { 72, 10, -1 } }, { 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 { "9", "1 4 acceptor", "1 5 cation", "1 6 donor", "3 6 7 16 cation", "3 7 8 25 cation", "6 15 17 18 20 21 23 rings", "6 19 22 24 26 27 28 rings", "6 4 5 11 12 13 14 rings", "6 7 8 16 19 22 25 rings" } } }, count { heavy-atom 29, 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 3 } } }