PC-Compounds ::= { { id { id cid 25791020 }, 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 { p, o, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value -1 }, { aid 8, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 6, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 21, 21, 21 }, aid2 { 4, 7, 8, 9, 13, 14, 12, 29, 16, 18, 20, 14, 17, 18, 18, 20, 31, 13, 15, 22, 16, 23, 15, 24, 25, 26, 27, 28, 19, 30, 20, 21, 32, 33, 34 }, order { single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 13, bottom 15, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 16, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 10, bottom 15, below 24, 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 }, conformers { { x { { 35294, 10, -4 }, { 4251, 10, -4 }, { 18348, 10, -4 }, { 27214, 10, -4 }, { -36138, 10, -4 }, { -39869, 10, -4 }, { 38297, 10, -4 }, { 25438, 10, -4 }, { 47701, 10, -4 }, { -16479, 10, -4 }, { -37853, 10, -4 }, { 10287, 10, -4 }, { 15703, 10, -4 }, { -769, 10, -3 }, { -3398, 10, -4 }, { 22828, 10, -4 }, { -10903, 10, -4 }, { -30503, 10, -4 }, { -17966, 10, -4 }, { -32809, 10, -4 }, { -11753, 10, -4 }, { 9287, 10, -4 }, { 22411, 10, -4 }, { -12475, 10, -4 }, { -2695, 10, -4 }, { -10301, 10, -4 }, { 16368, 10, -4 }, { 31608, 10, -4 }, { 1366, 10, -3 }, { -136, 10, -4 }, { -47973, 10, -4 }, { -14522, 10, -4 }, { -831, 10, -4 }, { -1513, 10, -3 } }, y { { -15882, 10, -4 }, { 12519, 10, -4 }, { 3256, 10, -3 }, { -2701, 10, -4 }, { 18623, 10, -4 }, { -26035, 10, -4 }, { -24066, 10, -4 }, { -22554, 10, -4 }, { -10134, 10, -4 }, { 6322, 10, -4 }, { -3661, 10, -4 }, { 2964, 10, -3 }, { 18253, 10, -4 }, { 1734, 10, -3 }, { 24551, 10, -4 }, { 721, 10, -3 }, { -6087, 10, -4 }, { 793, 10, -3 }, { -17158, 10, -4 }, { -16254, 10, -4 }, { -30417, 10, -4 }, { 38692, 10, -4 }, { 22059, 10, -4 }, { 24364, 10, -4 }, { 17827, 10, -4 }, { 32555, 10, -4 }, { 2599, 10, -4 }, { 11285, 10, -4 }, { 39208, 10, -4 }, { -6814, 10, -4 }, { -2738, 10, -4 }, { -33734, 10, -4 }, { -30047, 10, -4 }, { -37945, 10, -4 } }, z { { -942, 10, -4 }, { -11927, 10, -4 }, { 1441, 10, -3 }, { -6768, 10, -4 }, { -5657, 10, -4 }, { 467, 10, -3 }, { -13464, 10, -4 }, { 8608, 10, -4 }, { 5828, 10, -4 }, { -2957, 10, -4 }, { -51, 10, -3 }, { 3209, 10, -4 }, { -5341, 10, -4 }, { -5557, 10, -4 }, { 707, 10, -3 }, { 2386, 10, -4 }, { -135, 10, -4 }, { -3231, 10, -4 }, { 2467, 10, -4 }, { 2362, 10, -4 }, { 5481, 10, -4 }, { -2905, 10, -4 }, { -13126, 10, -4 }, { -12486, 10, -4 }, { 15714, 10, -4 }, { 9923, 10, -4 }, { 9898, 10, -4 }, { 7501, 10, -4 }, { 19738, 10, -4 }, { -58, 10, -4 }, { -654, 10, -4 }, { 15541, 10, -4 }, { 4977, 10, -4 }, { -1717, 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 "01898A2C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 541208, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60943, 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 { "10616163 171 17831301970657727438", "1100329 8 18267871592704190337", "12506688 2 18410857672453206576", "12553582 1 18268447779614507166", "12788726 201 18053102813913816504", "12839892 36 17620175964301423272", "13140716 1 18411984663419100505", "13533116 47 18197503024957743387", "14081887 123 18267005182126380370", "14178342 30 17546728617720200675", "14223421 5 18122625221610679785", "14251757 5 18263385641229652382", "14790565 3 17617660960281214313", "14866123 147 17478057059644061323", "16752209 62 18047468916064157828", "16945 1 17903920298968581317", "17804303 29 18408888421252580613", "19049666 15 18339640161160205369", "20510252 161 17981601572791263104", "20600515 1 18268158556454108708", "20905425 154 18194412314150087742", "21285901 2 17608912511831978783", "21521239 73 18197473278325423639", "23184049 29 18410575084916397092", "23557571 272 18198058080782263122", "23559900 14 18265327485621385749", "238078 22 18338529525819866468", "2748010 2 18261664978488039277", "314173 41 18409735032357788046", "350125 39 18335426764315308857", "7364860 26 18196654218553918330", "81228 2 17769956583755674172", "9709674 26 18191866936405498059" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3791, 10, -1 }, { 725, 10, -2 }, { 413, 10, -2 }, { 96, 10, -2 }, { 114, 10, -2 }, { 3, 10, -1 }, { -1, 10, -2 }, { -508, 10, -2 }, { -16, 10, -2 }, { 86, 10, -2 }, { 87, 10, -2 }, { 54, 10, -2 }, { 17, 10, -2 }, { 117, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 777992, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2196, 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, 44, 36, 21, 17, 29, 46, 19, 22, 7, 32, 24, 39, 31, 33, 35, 10, 5, 28, 40, 43, 8, 3, 30, 37, 13, 38, 12, 4, 20, 45, 16, 6, 9, 11, 41, 27, 34, 26, 18, 23, 2, 25, 14, 42, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 1.37", "10 -0.47", "11 -0.49", "12 0.28", "13 0.28", "14 0.58", "16 0.28", "17 -0.04", "18 0.69", "19 -0.12", "2 -0.56", "20 0.62", "21 0.14", "29 0.4", "3 -0.68", "30 0.15", "31 0.37", "4 -0.55", "5 -0.57", "6 -0.57", "7 -1.03", "8 -1.03", "9 -1.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 7 8 9 anion", "5 2 12 13 14 15 rings", "6 10 11 17 18 19 20 rings" } } }, count { heavy-atom 21, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }