PC-Compounds ::= { { id { id cid 65326088 }, 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 }, element { br, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 15, 10, 12, 16, 19, 5, 6, 20, 21, 7, 22, 23, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 32, 33, 34, 35, 36, 13, 37, 38, 14, 15, 16, 39, 17, 18, 18, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -8309, 10, -4 }, { -3469, 10, -4 }, { -53413, 10, -4 }, { 38396, 10, -4 }, { 45903, 10, -4 }, { 25298, 10, -4 }, { 59351, 10, -4 }, { 18354, 10, -4 }, { 66725, 10, -4 }, { 5108, 10, -4 }, { 80266, 10, -4 }, { -15984, 10, -4 }, { -2457, 10, -3 }, { -35004, 10, -4 }, { -22365, 10, -4 }, { -43232, 10, -4 }, { -30593, 10, -4 }, { -41027, 10, -4 }, { -61434, 10, -4 }, { 36317, 10, -4 }, { 44907, 10, -4 }, { 39585, 10, -4 }, { 47574, 10, -4 }, { 1877, 10, -3 }, { 27338, 10, -4 }, { 57724, 10, -4 }, { 65541, 10, -4 }, { 1651, 10, -3 }, { 24866, 10, -4 }, { 60688, 10, -4 }, { 68182, 10, -4 }, { 485, 10, -4 }, { 6758, 10, -4 }, { 86669, 10, -4 }, { 85355, 10, -4 }, { 79159, 10, -4 }, { -20822, 10, -4 }, { -14627, 10, -4 }, { -36811, 10, -4 }, { -29019, 10, -4 }, { -4703, 10, -3 }, { -69034, 10, -4 }, { -55565, 10, -4 }, { -66755, 10, -4 } }, y { { 6113, 10, -4 }, { -15821, 10, -4 }, { 4728, 10, -4 }, { -8438, 10, -4 }, { 32, 10, -2 }, { -11975, 10, -4 }, { 626, 10, -3 }, { -23774, 10, -4 }, { 17458, 10, -4 }, { -27115, 10, -4 }, { 20292, 10, -4 }, { -18264, 10, -4 }, { -6023, 10, -4 }, { -6235, 10, -4 }, { 5353, 10, -4 }, { 493, 10, -3 }, { 16518, 10, -4 }, { 16306, 10, -4 }, { 16487, 10, -4 }, { -5916, 10, -4 }, { -17268, 10, -4 }, { 12165, 10, -4 }, { 83, 10, -3 }, { -3167, 10, -4 }, { -14442, 10, -4 }, { 912, 10, -3 }, { -2793, 10, -4 }, { -21239, 10, -4 }, { -32586, 10, -4 }, { 26606, 10, -4 }, { 1469, 10, -3 }, { -35654, 10, -4 }, { -29736, 10, -4 }, { 11418, 10, -4 }, { 28335, 10, -4 }, { 23384, 10, -4 }, { -26837, 10, -4 }, { -21009, 10, -4 }, { -15034, 10, -4 }, { 25468, 10, -4 }, { 25317, 10, -4 }, { 14571, 10, -4 }, { 25082, 10, -4 }, { 1854, 10, -3 } }, z { { 2536, 10, -3 }, { -131, 10, -4 }, { -14887, 10, -4 }, { -6256, 10, -4 }, { 28, 10, -3 }, { 825, 10, -4 }, { -6349, 10, -4 }, { -5959, 10, -4 }, { 1011, 10, -4 }, { 756, 10, -4 }, { -5293, 10, -4 }, { 6149, 10, -4 }, { 4887, 10, -4 }, { -4366, 10, -4 }, { 12652, 10, -4 }, { -5858, 10, -4 }, { 11162, 10, -4 }, { 1908, 10, -4 }, { -15891, 10, -4 }, { -16729, 10, -4 }, { -6361, 10, -4 }, { 9, 10, -4 }, { 10863, 10, -4 }, { 795, 10, -4 }, { 11314, 10, -4 }, { -16809, 10, -4 }, { -6393, 10, -4 }, { -16471, 10, -4 }, { -5757, 10, -4 }, { 871, 10, -4 }, { 11518, 10, -4 }, { -4326, 10, -4 }, { 11272, 10, -4 }, { -4995, 10, -4 }, { 11, 10, -3 }, { -15736, 10, -4 }, { 1294, 10, -4 }, { 16679, 10, -4 }, { -10493, 10, -4 }, { 17129, 10, -4 }, { 1263, 10, -4 }, { -23536, 10, -4 }, { -19303, 10, -4 }, { -654, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E4CC0800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 365826, 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 { 35535, 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 { "11036077 4 13334742344858148577", "11273773 42 17988651757328803273", "11961588 58 18408878533979558491", "12633257 1 14996292443822041222", "13551218 46 8142078767148230161", "14123255 352 18410579500575456294", "14123256 34 10087643710905062764", "14251732 14 16056874728138798269", "14251764 30 12247674980763034140", "14420673 8 9439405739659606997", "14931854 50 17917714587109003992", "16994733 274 17750515084184769861", "17492 54 18131063827209032259", "17780758 139 12396289379289337078", "20621476 21 12535335827039798517", "21033648 29 17240771639879567079", "21095086 4 12535047794001884085", "212916 134 15357988802665661299", "21298829 104 18336829697602058373", "21304303 64 18338526253097706033", "21401589 2 18261688029155686770", "21403212 168 12107775299494601551", "22765269 38 18260263031957702150", "23424784 1240 11531299150008502008", "23559900 14 18059003007603660408", "270888 7 18334573542838422326", "2748736 6 18409163321024998060", "2838139 119 18263363590360366094", "312425 54 13479142328136784052", "351380 3 9871753481772950444", "5283384 27 18040425586199678877", "54039377 194 9439410146997737648", "543368 44 18341333319115033045", "56633871 153 10737291242291782265", "60111433 81 13708172545811817372", "6327066 14 18409164433273490654", "7970288 3 9439396905065275452", "9981440 41 18335147513673443506", "999808 66 10663820801655747636" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38521, 10, -2 }, { 177, 10, -1 }, { 264, 10, -2 }, { 156, 10, -2 }, { 2897, 10, -2 }, { 107, 10, -2 }, { -71, 10, -2 }, { -1633, 10, -2 }, { 877, 10, -2 }, { 143, 10, -2 }, { 16, 10, -2 }, { -209, 10, -2 }, { -66, 10, -2 }, { 38, 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 { 74229, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2386, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 24, 62, 25, 63, 13, 72, 17, 4, 44, 68, 71, 31, 36, 45, 73, 6, 26, 61, 50, 43, 19, 70, 12, 60, 9, 56, 20, 46, 65, 1, 64, 41, 52, 53, 10, 5, 34, 27, 8, 29, 30, 78, 76, 18, 77, 74, 35, 16, 33, 39, 42, 37, 11, 3, 14, 69, 58, 59, 28, 57, 75, 54, 32, 40, 48, 55, 38, 51, 21, 7, 15, 47, 66, 23, 67, 49, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.11", "10 0.28", "12 0.42", "13 -0.14", "14 -0.15", "15 0.11", "16 0.08", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.56", "3 -0.36", "39 0.15", "40 0.15", "41 0.15" } }, { 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 { 1, 10, 1 } }, { 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 { "7", "1 1 hydrophobe", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 4 6 8 hydrophobe", "3 5 7 9 hydrophobe", "6 13 14 15 16 17 18 rings" } } }, count { heavy-atom 19, 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 } } }