PC-Compounds ::= { { id { id cid 45357557 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { p, f, o, o, o, o, o, o, o, o, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 6, 8, 9, 10, 14, 15, 54, 19, 56, 25, 30, 32, 61, 62, 12, 15, 17, 22, 13, 16, 33, 14, 21, 34, 19, 20, 18, 25, 18, 35, 36, 19, 37, 38, 26, 39, 40, 24, 27, 28, 23, 41, 42, 43, 44, 45, 24, 46, 47, 29, 30, 48, 49, 50, 51, 52, 53, 31, 55, 32, 57, 58, 59, 32, 60 }, order { single, single, single, double, single, single, single, single, single, double, single, double, 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, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 15, bottom 17, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 13, bottom 16, below 33, parity any, type tetrahedral }, tetrahedral { center 13, above 12, top 14, bottom 21, below 34, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 11, bottom 18, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 15, top 16, bottom 26, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 4, top 14, bottom 17, below 40, parity any, type tetrahedral }, tetrahedral { center 20, above 14, top 24, bottom 27, below 28, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -7051, 10, -3 }, { 24493, 10, -4 }, { -26637, 10, -4 }, { 20503, 10, -4 }, { -30776, 10, -4 }, { -55457, 10, -4 }, { 73258, 10, -4 }, { -73985, 10, -4 }, { -68464, 10, -4 }, { -80435, 10, -4 }, { -8569, 10, -4 }, { -555, 10, -4 }, { 13632, 10, -4 }, { 22194, 10, -4 }, { -20615, 10, -4 }, { -1283, 10, -4 }, { 27, 10, -4 }, { -15322, 10, -4 }, { 13831, 10, -4 }, { 365, 10, -2 }, { 21079, 10, -4 }, { -13059, 10, -4 }, { 34619, 10, -4 }, { 42773, 10, -4 }, { -32185, 10, -4 }, { -15168, 10, -4 }, { 35626, 10, -4 }, { 45574, 10, -4 }, { 54541, 10, -4 }, { -45477, 10, -4 }, { 57284, 10, -4 }, { 62564, 10, -4 }, { -5871, 10, -4 }, { 12102, 10, -4 }, { 6388, 10, -4 }, { 186, 10, -4 }, { -5327, 10, -4 }, { 1462, 10, -4 }, { -21521, 10, -4 }, { 12651, 10, -4 }, { 22544, 10, -4 }, { 15066, 10, -4 }, { -18039, 10, -4 }, { -4617, 10, -4 }, { -19941, 10, -4 }, { 39671, 10, -4 }, { 33341, 10, -4 }, { -9123, 10, -4 }, { -11017, 10, -4 }, { -25323, 10, -4 }, { 3212, 10, -3 }, { 45459, 10, -4 }, { 28861, 10, -4 }, { -26831, 10, -4 }, { 42645, 10, -4 }, { 15264, 10, -4 }, { 58535, 10, -4 }, { -48469, 10, -4 }, { -4454, 10, -3 }, { 63267, 10, -4 }, { -83055, 10, -4 }, { -76377, 10, -4 } }, y { { 22, 10, -3 }, { -2925, 10, -4 }, { -13986, 10, -4 }, { -27777, 10, -4 }, { 16705, 10, -4 }, { 6158, 10, -4 }, { 2267, 10, -4 }, { -3638, 10, -4 }, { -14171, 10, -4 }, { 9298, 10, -4 }, { -3639, 10, -4 }, { 935, 10, -3 }, { 9061, 10, -4 }, { -3492, 10, -4 }, { -1751, 10, -4 }, { 11565, 10, -4 }, { -15885, 10, -4 }, { 6869, 10, -4 }, { -1631, 10, -3 }, { -3065, 10, -4 }, { 22146, 10, -4 }, { -529, 10, -3 }, { 22723, 10, -4 }, { 10617, 10, -4 }, { 5516, 10, -4 }, { 125, 10, -4 }, { -4832, 10, -4 }, { -14313, 10, -4 }, { 12244, 10, -4 }, { -1731, 10, -4 }, { -12763, 10, -4 }, { 702, 10, -4 }, { 17714, 10, -4 }, { 8828, 10, -4 }, { 5909, 10, -4 }, { 22121, 10, -4 }, { -2517, 10, -3 }, { -16311, 10, -4 }, { 15875, 10, -4 }, { -17936, 10, -4 }, { 23178, 10, -4 }, { 30735, 10, -4 }, { 3634, 10, -4 }, { -7118, 10, -4 }, { -13747, 10, -4 }, { 32026, 10, -4 }, { 23192, 10, -4 }, { -8999, 10, -4 }, { 6859, 10, -4 }, { -2548, 10, -4 }, { -14851, 10, -4 }, { -3508, 10, -4 }, { 2332, 10, -4 }, { -19963, 10, -4 }, { -24533, 10, -4 }, { -35607, 10, -4 }, { 22091, 10, -4 }, { -3714, 10, -4 }, { -11004, 10, -4 }, { -21301, 10, -4 }, { -6662, 10, -4 }, { -19446, 10, -4 } }, z { { 5882, 10, -4 }, { -11186, 10, -4 }, { -11554, 10, -4 }, { -376, 10, -4 }, { 363, 10, -3 }, { 4842, 10, -4 }, { -10385, 10, -4 }, { -9433, 10, -4 }, { 12969, 10, -4 }, { 12539, 10, -4 }, { 21, 10, -2 }, { -3, 10, -3 }, { 6116, 10, -4 }, { 2367, 10, -4 }, { -7664, 10, -4 }, { -15207, 10, -4 }, { -1844, 10, -4 }, { -19439, 10, -4 }, { 4854, 10, -4 }, { 9251, 10, -4 }, { 2958, 10, -4 }, { 16767, 10, -4 }, { 9891, 10, -4 }, { 6155, 10, -4 }, { -1279, 10, -4 }, { -33122, 10, -4 }, { 24596, 10, -4 }, { 4416, 10, -4 }, { -102, 10, -4 }, { -1282, 10, -4 }, { -1837, 10, -4 }, { -4595, 10, -4 }, { 4719, 10, -4 }, { 16988, 10, -4 }, { -20561, 10, -4 }, { -17752, 10, -4 }, { 566, 10, -4 }, { -12716, 10, -4 }, { -20539, 10, -4 }, { 15606, 10, -4 }, { -7867, 10, -4 }, { 618, 10, -3 }, { 20673, 10, -4 }, { 23481, 10, -4 }, { 17836, 10, -4 }, { 7019, 10, -4 }, { 20763, 10, -4 }, { -33054, 10, -4 }, { -40695, 10, -4 }, { -36224, 10, -4 }, { 27336, 10, -4 }, { 29298, 10, -4 }, { 29342, 10, -4 }, { -389, 10, -3 }, { 6655, 10, -4 }, { 2031, 10, -4 }, { -2296, 10, -4 }, { -11615, 10, -4 }, { 443, 10, -3 }, { -4798, 10, -4 }, { -11625, 10, -4 }, { 15371, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B419F500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 697052, 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 { 7127, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18259990379556006214", "10674148 151 18060423513288342120", "11578080 2 16986854978091150562", "11796584 16 14979952606138266612", "11963148 33 16805317825448491923", "12107698 1 18202003213653269209", "12166972 35 17847061094751908552", "12236239 1 17489303113760237001", "12403259 415 18187351139160814436", "12516196 113 16008749108982018525", "12553582 1 18340469107275972988", "12730499 353 18334857199611410410", "13224815 77 18041548188130598820", "13383665 225 17169279143336517389", "13533116 47 17676759881845494114", "13617811 41 15719111361661465871", "13782708 43 17677043525997232947", "13914758 101 11095893648123153878", "14341114 176 18412262848007685753", "14849402 71 18340773744410574297", "14955137 171 18260272983560931429", "15142383 8 16343985810639415560", "15183329 4 17989205945084248853", "15301273 46 17822008692886141789", "15788980 27 16056873663551307276", "15840311 113 18131068277344296649", "15849732 13 17346599672828979973", "1813 80 17095246887024550311", "18222031 100 16298384678321655189", "18335252 98 16081089268396052689", "18608769 82 18114183068195644986", "20105231 36 18271255970729981615", "20715895 44 13039185922503490992", "21033648 29 17823115918143644180", "21267235 1 18342461426249950456", "23559900 14 18410852208917274224", "23569917 315 15195569030899544285", "23622692 88 17917709106609168365", "249057 3 15913325810490436976", "3178227 256 18410296908295286970", "335352 9 18342459257744919420", "350125 39 18410012147599834243", "4073 2 18189056550077426859", "4093350 32 17274824688472604492", "4325135 7 16660365887400646638", "4340502 62 18343022198871327883", "5104073 3 18268414897113086411", "5385378 56 15554181284879896085", "54039377 194 18267584607938962702", "59755656 215 18333447634072743043", "633830 44 18130491038113179132" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60817, 10, -2 }, { 1719, 10, -2 }, { 188, 10, -2 }, { 18, 10, -1 }, { 2067, 10, -2 }, { 27, 10, -2 }, { -61, 10, -2 }, { 123, 10, -2 }, { 316, 10, -2 }, { -114, 10, -2 }, { 1, 10, -2 }, { 44, 10, -2 }, { -43, 10, -2 }, { 81, 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 { 1297497, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3427, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 52, 70, 90, 78, 38, 110, 80, 22, 32, 88, 59, 40, 41, 106, 25, 26, 50, 47, 65, 104, 60, 73, 81, 86, 31, 23, 64, 55, 95, 71, 103, 61, 30, 56, 28, 102, 67, 92, 109, 46, 91, 107, 18, 94, 27, 8, 34, 99, 76, 63, 14, 98, 74, 48, 111, 37, 12, 82, 45, 54, 33, 44, 20, 101, 43, 93, 105, 57, 16, 53, 87, 79, 108, 35, 77, 17, 15, 85, 39, 96, 9, 66, 75, 69, 62, 68, 49, 1, 72, 10, 29, 24, 97, 51, 112, 58, 19, 84, 11, 5, 6, 21, 100, 4, 13, 3, 7, 42, 83, 36, 89 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 1.51", "10 -0.7", "14 0.34", "15 0.34", "19 0.28", "2 -0.34", "20 0.28", "23 0.14", "24 -0.28", "25 0.45", "28 -0.29", "29 -0.14", "3 -0.68", "30 0.34", "31 -0.14", "32 0.54", "4 -0.68", "5 -0.57", "54 0.4", "55 0.15", "56 0.4", "57 0.15", "6 -0.55", "60 0.15", "61 0.5", "62 0.5", "7 -0.57", "8 -0.77", "9 -0.77" } }, { 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 { 54, 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 { "14", "1 10 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 8 9 10 anion", "5 11 12 15 16 18 rings", "6 11 12 13 14 17 19 rings", "6 13 14 20 21 23 24 rings", "6 20 24 28 29 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 8, atom-chiral-def 5, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }