PC-Compounds ::= { { id { id cid 71298077 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, n, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 13, 15, 15, 17, 19, 21, 14, 40, 16, 43, 18, 44, 21, 45, 22, 46, 23, 47, 24, 48, 25, 20, 25, 39, 14, 19, 27, 20, 28, 16, 29, 18, 30, 18, 22, 31, 32, 23, 33, 21, 34, 35, 24, 36, 37, 38, 41, 42, 26, 49, 50, 51 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 14, bottom 19, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 13, bottom 20, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 16, bottom 2, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 5, top 15, bottom 18, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 22, bottom 18, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 6, top 17, bottom 16, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 3, top 13, bottom 23, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 12, top 21, bottom 14, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 7, bottom 20, below 35, parity any, type tetrahedral }, tetrahedral { center 22, above 8, top 17, bottom 24, below 36, 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 }, conformers { { x { { 407, 10, -3 }, { 18131, 10, -4 }, { -29824, 10, -4 }, { -4207, 10, -4 }, { 38496, 10, -4 }, { 24298, 10, -4 }, { -39795, 10, -4 }, { 3457, 10, -3 }, { -22715, 10, -4 }, { 60843, 10, -4 }, { -43755, 10, -4 }, { -32846, 10, -4 }, { -7373, 10, -4 }, { -13216, 10, -4 }, { 1591, 10, -3 }, { 27886, 10, -4 }, { 27803, 10, -4 }, { 31847, 10, -4 }, { -17665, 10, -4 }, { -26723, 10, -4 }, { -36057, 10, -4 }, { 39443, 10, -4 }, { -12645, 10, -4 }, { 5012, 10, -3 }, { -4086, 10, -3 }, { -45737, 10, -4 }, { -4702, 10, -4 }, { -14058, 10, -4 }, { 15022, 10, -4 }, { 25562, 10, -4 }, { 22854, 10, -4 }, { 42382, 10, -4 }, { -19948, 10, -4 }, { -24932, 10, -4 }, { -45235, 10, -4 }, { 43789, 10, -4 }, { -3548, 10, -4 }, { -10704, 10, -4 }, { -31582, 10, -4 }, { -3197, 10, -4 }, { 54362, 10, -4 }, { 46165, 10, -4 }, { 35525, 10, -4 }, { 26874, 10, -4 }, { -48395, 10, -4 }, { 30625, 10, -4 }, { -19331, 10, -4 }, { 6741, 10, -3 }, { -50611, 10, -4 }, { -52961, 10, -4 }, { -37284, 10, -4 } }, y { { -13685, 10, -4 }, { 2, 10, -4 }, { -1699, 10, -3 }, { 13663, 10, -4 }, { -21546, 10, -4 }, { -212, 10, -4 }, { -9129, 10, -4 }, { 19491, 10, -4 }, { -43318, 10, -4 }, { 21642, 10, -4 }, { 26306, 10, -4 }, { 17602, 10, -4 }, { -987, 10, -3 }, { 2819, 10, -4 }, { -13245, 10, -4 }, { -1654, 10, -3 }, { 675, 10, -3 }, { -2989, 10, -4 }, { -21232, 10, -4 }, { 6206, 10, -4 }, { -5939, 10, -4 }, { 10853, 10, -4 }, { -3337, 10, -3 }, { 18325, 10, -4 }, { 26687, 10, -4 }, { 37717, 10, -4 }, { -757, 10, -3 }, { 1697, 10, -4 }, { -20138, 10, -4 }, { -23828, 10, -4 }, { 15667, 10, -4 }, { -2708, 10, -4 }, { -24544, 10, -4 }, { 8941, 10, -4 }, { -3577, 10, -4 }, { 2245, 10, -4 }, { -37498, 10, -4 }, { -30778, 10, -4 }, { 18648, 10, -4 }, { 14751, 10, -4 }, { 12438, 10, -4 }, { 27702, 10, -4 }, { -2998, 10, -3 }, { 8649, 10, -4 }, { -13643, 10, -4 }, { 27296, 10, -4 }, { -50927, 10, -4 }, { 26531, 10, -4 }, { 3348, 10, -3 }, { 43936, 10, -4 }, { 43915, 10, -4 } }, z { { -6427, 10, -4 }, { 6481, 10, -4 }, { 7625, 10, -4 }, { -2783, 10, -4 }, { 719, 10, -4 }, { -24601, 10, -4 }, { -12354, 10, -4 }, { 17385, 10, -4 }, { 8948, 10, -4 }, { 8008, 10, -4 }, { 13438, 10, -4 }, { -5197, 10, -4 }, { 1169, 10, -4 }, { -512, 10, -3 }, { 1452, 10, -4 }, { -7316, 10, -4 }, { -1781, 10, -4 }, { -12823, 10, -4 }, { 1368, 10, -4 }, { 1239, 10, -4 }, { 1036, 10, -4 }, { 7132, 10, -4 }, { 9143, 10, -4 }, { -75, 10, -3 }, { 1507, 10, -4 }, { -75, 10, -2 }, { 11591, 10, -4 }, { -15995, 10, -4 }, { 9927, 10, -4 }, { -15148, 10, -4 }, { -5802, 10, -4 }, { -15641, 10, -4 }, { -8849, 10, -4 }, { 11731, 10, -4 }, { 6544, 10, -4 }, { 1232, 10, -3 }, { 4681, 10, -4 }, { 19604, 10, -4 }, { -15225, 10, -4 }, { 6827, 10, -4 }, { -8898, 10, -4 }, { -4799, 10, -4 }, { 454, 10, -3 }, { -27672, 10, -4 }, { -11923, 10, -4 }, { 13131, 10, -4 }, { 13967, 10, -4 }, { 2759, 10, -4 }, { -16327, 10, -4 }, { -2141, 10, -4 }, { -10616, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043FEC1D00000001" }, { 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 { 675318, 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 { 106704, 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 { "10319926 262 18338786910557181306", "10366900 7 18129090302600121720", "10411042 1 17616252919767511587", "10498660 4 18342460300673600432", "10675989 125 17981323383016959761", "11405975 8 18339923697325131226", "12107183 9 18116979015276152386", "12173636 292 18335423448315882471", "12390115 104 18341625797450088849", "12403259 415 18339369577903669629", "12553582 1 17685515520724481099", "12633257 1 18191568797282428162", "12788726 201 18266159803592546307", "12930653 34 18337952415296447058", "13140716 1 18191586354903252451", "13583140 156 18129096904593057690", "13878862 14 17177980533174795965", "13955234 65 17686624546421248985", "13965767 371 17750789935340228012", "14081887 123 18265615574763180427", "14178342 30 18261395615055488958", "14251764 38 18338797948143765548", "14466204 15 17688583862718882688", "14747281 78 17485962685766326677", "14848178 96 18269269063203527649", "15196674 1 18412262804989304516", "15295992 7 18338804394514630515", "17980427 26 18122606285005193255", "20510252 161 18412829092728316635", "21033648 29 18262805060013396373", "21279426 13 18272942596719657196", "21401589 2 18412548699904335113", "22182313 1 18057622021594824134", "23557571 272 18342185504776729932", "23558518 356 18259990391797914563", "23559900 14 18199749129460411726", "2838139 119 18058720438296485828", "495365 180 17774148007816071612", "508706 21 18339926016660536716", "5104073 3 18335143050869334002", "59124914 9 17978232660373284937", "633830 44 18198616640798839669", "7808743 9 18334864956406944308", "9709674 26 18341334473976075526", "9981440 41 18410569617370730482" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46552, 10, -2 }, { 1071, 10, -2 }, { 427, 10, -2 }, { 126, 10, -2 }, { 473, 10, -2 }, { 113, 10, -2 }, { 29, 10, -2 }, { -1, 10, 1 }, { -96, 10, -2 }, { -444, 10, -2 }, { -118, 10, -2 }, { 63, 10, -2 }, { -2, 10, -1 }, { 149, 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 { 95256, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2655, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 70, 58, 66, 73, 47, 71, 77, 35, 34, 51, 41, 14, 65, 21, 27, 52, 74, 9, 38, 59, 68, 3, 40, 60, 2, 20, 79, 12, 39, 19, 53, 49, 4, 48, 13, 42, 63, 62, 24, 30, 17, 55, 46, 72, 5, 8, 43, 26, 15, 33, 64, 36, 7, 25, 31, 23, 61, 54, 50, 18, 75, 32, 78, 6, 67, 37, 76, 69, 16, 57, 56, 28, 11, 44, 22, 10, 29, 45 } } } } }, 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 { "34", "1 -0.56", "10 -0.68", "11 -0.57", "12 -0.73", "13 0.28", "14 0.28", "15 0.56", "16 0.28", "17 0.28", "18 0.28", "19 0.28", "2 -0.56", "20 0.3", "21 0.56", "22 0.28", "23 0.28", "24 0.28", "25 0.57", "26 0.06", "3 -0.56", "39 0.37", "4 -0.68", "40 0.4", "43 0.4", "44 0.4", "45 0.4", "46 0.4", "47 0.4", "48 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 92, 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 { "21", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "5 2 15 16 17 18 rings", "6 3 13 14 19 20 21 rings" } } }, count { heavy-atom 26, atom-chiral 10, atom-chiral-def 9, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }