PC-Compounds ::= { { id { id cid 2193671 }, 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 }, element { cl, s, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20 }, aid2 { 19, 10, 8, 12, 8, 9, 10, 10, 12, 24, 8, 11, 12, 14, 21, 22, 13, 23, 15, 16, 20, 25, 17, 26, 18, 27, 19, 28, 19, 29, 30, 31 }, order { single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 12, right 11, rtop 13, rbottom 23, parity same, type planar } }, 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 }, conformers { { x { { -56852, 10, -4 }, { 47844, 10, -4 }, { -2381, 10, -4 }, { 13748, 10, -4 }, { 2064, 10, -3 }, { 28153, 10, -4 }, { 4665, 10, -4 }, { 7051, 10, -4 }, { 23763, 10, -4 }, { 31466, 10, -4 }, { -795, 10, -3 }, { 15604, 10, -4 }, { -20003, 10, -4 }, { 25512, 10, -4 }, { -26461, 10, -4 }, { -24719, 10, -4 }, { -37894, 10, -4 }, { -36152, 10, -4 }, { -42739, 10, -4 }, { 36704, 10, -4 }, { 15319, 10, -4 }, { 32377, 10, -4 }, { -101, 10, -2 }, { 35981, 10, -4 }, { 17138, 10, -4 }, { -22787, 10, -4 }, { -19677, 10, -4 }, { -42925, 10, -4 }, { -39813, 10, -4 }, { 37338, 10, -4 }, { 45339, 10, -4 } }, y { { -16995, 10, -4 }, { 253, 10, -4 }, { -9358, 10, -4 }, { 3432, 10, -3 }, { -505, 10, -3 }, { 1703, 10, -3 }, { 12725, 10, -4 }, { -1562, 10, -4 }, { -18998, 10, -4 }, { 3911, 10, -4 }, { 1698, 10, -3 }, { 22518, 10, -4 }, { 8602, 10, -4 }, { -26782, 10, -4 }, { 7219, 10, -4 }, { 222, 10, -3 }, { -727, 10, -4 }, { -5727, 10, -4 }, { -7201, 10, -4 }, { -33376, 10, -4 }, { -23314, 10, -4 }, { -19769, 10, -4 }, { 2736, 10, -3 }, { 23426, 10, -4 }, { -27165, 10, -4 }, { 12212, 10, -4 }, { 329, 10, -3 }, { -1783, 10, -4 }, { -1071, 10, -3 }, { -3889, 10, -3 }, { -33486, 10, -4 } }, z { { -1334, 10, -4 }, { -4424, 10, -4 }, { -4081, 10, -4 }, { 5142, 10, -4 }, { -4258, 10, -4 }, { 44, 10, -3 }, { 638, 10, -4 }, { -2771, 10, -4 }, { -7622, 10, -4 }, { -2746, 10, -4 }, { 2259, 10, -4 }, { 2339, 10, -4 }, { 1369, 10, -4 }, { 4992, 10, -4 }, { -10826, 10, -4 }, { 12746, 10, -4 }, { -11666, 10, -4 }, { 11907, 10, -4 }, { -299, 10, -4 }, { 8193, 10, -4 }, { -13131, 10, -4 }, { -14316, 10, -4 }, { 4708, 10, -4 }, { 1513, 10, -4 }, { 11916, 10, -4 }, { -19754, 10, -4 }, { 22316, 10, -4 }, { -21243, 10, -4 }, { 20847, 10, -4 }, { 17511, 10, -4 }, { 164, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0021790700000001" }, { 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 { 566681, 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 { 35522, 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 { "10366900 7 18260558860667565123", "12107183 9 18054239739471239441", "12236239 1 17418100961797469165", "12363563 72 18266180526181897914", "12553582 1 18125171441301020462", "13140716 1 18053096508748968680", "13533116 47 18341336686585651675", "13544653 18 18334863766341722406", "13862211 1 18412547596445645798", "13955234 65 18197777906806201345", "14178342 30 17629489583829523731", "14576447 43 18412263947545641830", "14787075 74 18338247037183452972", "14848160 33 18410853226882714367", "15375462 189 18202565085537828197", "15635459 17 18333732450660539259", "16945 1 18412826914763549036", "200 152 18202002157518224725", "20028762 73 17916868048702035511", "20281475 54 18337112272073799057", "20645477 70 18335979882413564305", "21033650 10 15720233868770894333", "21267235 1 18272380792541302614", "21452121 199 18264200319136352360", "221490 88 18408323263459115735", "2255824 54 18270967971850617108", "23184049 29 17978232660658017374", "23526113 38 18040719147145626120", "23557571 272 17385715911958582885", "23559900 14 17967810518191274727", "23598288 3 18055913191019224005", "33824 294 18339924929933233226", "5104073 3 18271241608295235219", "58807428 26 17983273101212167560", "59682541 52 18266433526532525047", "76465 3 18336825286564747267", "7970288 3 18197218044497325279", "81228 2 17405996158655668016", "9709674 26 18259706705266045691", "9999458 23 18266459982856204844" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39561, 10, -2 }, { 972, 10, -2 }, { 312, 10, -2 }, { 102, 10, -2 }, { 614, 10, -2 }, { 45, 10, -2 }, { 4, 10, -2 }, { 589, 10, -2 }, { -62, 10, -2 }, { -356, 10, -2 }, { 8, 10, -1 }, { 58, 10, -2 }, { 13, 10, -2 }, { -27, 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 { 824256, 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 { 2268, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3 } } } } }, 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 { "29", "1 -0.18", "10 0.5", "11 -0.18", "12 0.62", "13 0.03", "14 -0.29", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.38", "20 -0.3", "23 0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.57", "5 -0.42", "6 -0.49", "7 0.03", "8 0.62", "9 0.44" } }, { 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 { 34, 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 { "7", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 13 15 16 17 18 19 rings", "6 5 6 7 8 10 12 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }