PC-Compounds ::= { { id { id cid 67334016 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 18, 18 }, aid2 { 15, 17, 9, 10, 18, 34, 6, 7, 8, 14, 17, 9, 19, 20, 10, 21, 22, 11, 23, 24, 25, 26, 27, 28, 12, 13, 14, 29, 16, 30, 15, 16, 31, 18, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { -37434, 10, -4 }, { 51007, 10, -4 }, { -58269, 10, -4 }, { 27165, 10, -4 }, { -25236, 10, -4 }, { 39048, 10, -4 }, { 3118, 10, -3 }, { 19268, 10, -4 }, { 47192, 10, -4 }, { 39501, 10, -4 }, { 508, 10, -3 }, { -2891, 10, -4 }, { 12, 10, -4 }, { -16197, 10, -4 }, { -21072, 10, -4 }, { -1312, 10, -3 }, { -3665, 10, -3 }, { -48584, 10, -4 }, { 361, 10, -2 }, { 45268, 10, -4 }, { 37109, 10, -4 }, { 22424, 10, -4 }, { 24055, 10, -4 }, { 18598, 10, -4 }, { 41613, 10, -4 }, { 56353, 10, -4 }, { 43, 10, -1 }, { 33654, 10, -4 }, { 1004, 10, -4 }, { 6221, 10, -4 }, { -1701, 10, -3 }, { -53143, 10, -4 }, { -45871, 10, -4 }, { -65854, 10, -4 } }, y { { 8593, 10, -4 }, { -991, 10, -3 }, { -12842, 10, -4 }, { -641, 10, -4 }, { -11607, 10, -4 }, { -4252, 10, -4 }, { 4045, 10, -4 }, { 953, 10, -3 }, { -14778, 10, -4 }, { -6684, 10, -4 }, { 9981, 10, -4 }, { -1476, 10, -4 }, { 21764, 10, -4 }, { -1084, 10, -4 }, { 10877, 10, -4 }, { 22423, 10, -4 }, { -766, 10, -3 }, { -1628, 10, -3 }, { -8337, 10, -4 }, { 462, 10, -3 }, { 13251, 10, -4 }, { 6191, 10, -4 }, { 19398, 10, -4 }, { 7181, 10, -4 }, { -24153, 10, -4 }, { -17031, 10, -4 }, { -298, 10, -3 }, { -1578, 10, -3 }, { -10694, 10, -4 }, { 30671, 10, -4 }, { 31656, 10, -4 }, { -15237, 10, -4 }, { -26794, 10, -4 }, { -18796, 10, -4 } }, z { { -8106, 10, -4 }, { -8269, 10, -4 }, { 5617, 10, -4 }, { 4213, 10, -4 }, { 2307, 10, -4 }, { 1207, 10, -3 }, { -9123, 10, -4 }, { 11127, 10, -4 }, { 4603, 10, -4 }, { -16089, 10, -4 }, { 6108, 10, -4 }, { 6886, 10, -4 }, { 74, 10, -3 }, { 2183, 10, -4 }, { -3173, 10, -4 }, { -3984, 10, -4 }, { -2835, 10, -4 }, { -4274, 10, -4 }, { 21804, 10, -4 }, { 13835, 10, -4 }, { -8313, 10, -4 }, { -15347, 10, -4 }, { 10566, 10, -4 }, { 21844, 10, -4 }, { 3465, 10, -4 }, { 10155, 10, -4 }, { -25778, 10, -4 }, { -1793, 10, -3 }, { 11124, 10, -4 }, { 126, 10, -4 }, { -8167, 10, -4 }, { -14176, 10, -4 }, { -2863, 10, -4 }, { 4354, 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 "04036F8000000003" }, { 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 { 330257, 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 { 40668, 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 71 18260269659045091812", "11128504 68 17168147848919017022", "11543360 7 15213012774125707249", "12032990 46 18410849988793728345", "12236239 1 17531242825598257250", "122479 349 8286192851612799664", "12251169 10 11599714078480069184", "12363563 72 18272655640657807812", "12633257 1 16056876965758756790", "12892183 10 15267350608267945058", "12969540 114 12829485969748246107", "13675066 3 15913612756854510761", "13862211 1 18410567414411222643", "14123255 352 9007057971997628943", "1420 369 18272368689334180639", "14251757 5 16879086323935131235", "14251764 30 18041853929768082107", "14252887 29 17632571665345788002", "14386348 63 17917709076623427478", "14528608 73 13695583377886332003", "14576447 43 18114181909187269642", "15342816 4 18408322177285888588", "16752209 62 18187074027511784184", "17804303 29 18413385445422320297", "17870717 6 18340210678518480868", "1813 80 18412833507554140349", "18186145 218 14634874128365796800", "19141452 34 17774718762005067263", "193927 3 18202007641737748623", "19784866 140 18113051640998032907", "19862831 5 17240484684920037072", "200 152 18040434373871369442", "20281475 54 18341335517637193776", "20374829 77 18411978044373005967", "20388580 30 18261677072593984837", "20403669 9 18343022198375637790", "20432913 95 16486967380409339060", "20645477 70 18272368711088312600", "20871999 31 18040433278702402725", "21267235 1 18407762547410960371", "22182313 1 18118095152411711245", "22950370 63 18335707160875238313", "231179 274 12901555628744901676", "23175994 123 17632290177537384377", "23402539 116 18260260811449066996", "23403322 49 18412542080926883398", "23557571 272 18342462499712043796", "23559900 14 18410284809974079848", "2838139 119 12324231797856839959", "3004659 81 18113334202654236078", "3082319 5 17676212338498723844", "328317 168 8286206033020255971", "4028521 119 12685092570649174406", "4325135 7 18410855508370107092", "465052 167 18341619277768867847", "474 4 7925914781101354551", "5104073 3 18059566950158250808", "5352402 22 17131837560001981622", "56616090 284 17967818262186264227", "59682541 52 14635130318501011851", "59755656 215 18410006612284204463", "7808743 9 9366761011045134354", "8863177 126 17825399737223585555" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35258, 10, -2 }, { 1127, 10, -2 }, { 193, 10, -2 }, { 115, 10, -2 }, { 9, 10, -2 }, { 58, 10, -2 }, { 17, 10, -2 }, { -785, 10, -2 }, { 149, 10, -2 }, { 12, 10, -1 }, { 6, 10, -2 }, { -115, 10, -2 }, { -7, 10, -2 }, { 52, 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 { 738845, 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 { 2019, 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 { 3, 22, 30, 27, 24, 15, 23, 26, 34, 31, 10, 33, 2, 36, 9, 21, 29, 19, 25, 37, 20, 35, 39, 32, 8, 38, 17, 7, 6, 1, 28, 14, 11, 4, 18, 12, 5, 16, 13 } } } } }, 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 { "22", "1 -0.08", "10 0.28", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.23", "15 0.04", "16 -0.15", "17 0.2", "18 0.46", "2 -0.56", "29 0.15", "3 -0.68", "30 0.15", "31 0.15", "34 0.4", "4 -0.81", "5 -0.57", "6 0.27", "7 0.27", "8 0.41", "9 0.28" } }, { 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 { 42, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 cation", "1 5 acceptor", "5 1 5 14 15 17 rings", "6 11 12 13 14 15 16 rings", "6 2 4 6 7 9 10 rings" } } }, count { heavy-atom 18, 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 1 } } }