PC-Compounds ::= { { id { id cid 69527072 }, 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 }, element { cl, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16 }, aid2 { 8, 6, 16, 17, 5, 8, 9, 7, 18, 7, 10, 19, 11, 12, 20, 14, 17, 13, 21, 13, 22, 23, 15, 24, 16, 25, 26 }, order { single, single, double, triple, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 5, ltop 4, lbottom 18, right 7, rtop 19, rbottom 6, parity opposite, 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 }, conformers { { x { { -25973, 10, -4 }, { 19595, 10, -4 }, { 24321, 10, -4 }, { -20804, 10, -4 }, { -6868, 10, -4 }, { 17863, 10, -4 }, { 3774, 10, -4 }, { -30186, 10, -4 }, { -24637, 10, -4 }, { 28252, 10, -4 }, { -434, 10, -2 }, { -37852, 10, -4 }, { -47234, 10, -4 }, { 41256, 10, -4 }, { 43442, 10, -4 }, { 32373, 10, -4 }, { 26081, 10, -4 }, { -5463, 10, -4 }, { 1853, 10, -4 }, { -1752, 10, -3 }, { -50841, 10, -4 }, { -40842, 10, -4 }, { -57524, 10, -4 }, { 49791, 10, -4 }, { 5349, 10, -3 }, { 33537, 10, -4 } }, y { { -21825, 10, -4 }, { -15294, 10, -4 }, { 3091, 10, -3 }, { -172, 10, -3 }, { -5968, 10, -4 }, { -2416, 10, -4 }, { 1824, 10, -4 }, { -8212, 10, -4 }, { 9227, 10, -4 }, { 6299, 10, -4 }, { -3757, 10, -4 }, { 13683, 10, -4 }, { 7192, 10, -4 }, { 1488, 10, -4 }, { -11704, 10, -4 }, { -19614, 10, -4 }, { 19887, 10, -4 }, { -1629, 10, -3 }, { 12033, 10, -4 }, { 14419, 10, -4 }, { -8701, 10, -4 }, { 222, 10, -2 }, { 10661, 10, -4 }, { 7884, 10, -4 }, { -15671, 10, -4 }, { -29974, 10, -4 } }, z { { -1524, 10, -3 }, { 4837, 10, -4 }, { -882, 10, -3 }, { 258, 10, -3 }, { 3237, 10, -4 }, { 1106, 10, -4 }, { 274, 10, -4 }, { -5445, 10, -4 }, { 10326, 10, -4 }, { -1739, 10, -4 }, { -5721, 10, -4 }, { 10049, 10, -4 }, { 2025, 10, -4 }, { -69, 10, -3 }, { 3121, 10, -4 }, { 575, 10, -3 }, { -5649, 10, -4 }, { 6363, 10, -4 }, { -2913, 10, -4 }, { 16706, 10, -4 }, { -11917, 10, -4 }, { 1609, 10, -3 }, { 1813, 10, -4 }, { -2802, 10, -4 }, { 4005, 10, -4 }, { 8758, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0424E62000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 464972, 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 { 20298, 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 { "10062212 137 18272647957003552255", "10616163 171 18201718496134726671", "11471102 20 18260268542843737344", "12107183 9 17620195334477042115", "12236239 1 18343018878386744059", "12553582 1 18116424852546762914", "12916754 54 18333730243326878263", "13134695 92 18040992926194985284", "13167823 11 18413387648492720671", "13583140 156 18113342981741371803", "14115302 16 17989205936457469211", "15442244 35 18338237050941540464", "15669948 3 17989202698563908959", "17492 89 18341614853647098135", "18186145 218 17313098674453578731", "19050596 39 18413670222896312427", "19422 9 18341330075924192135", "200 152 18342171168117763019", "20645477 70 18187081711414609034", "21033648 29 16805593785523215077", "21486144 27 17603585274330281391", "2255824 54 18335142011988368530", "22646028 1 18343298154350722691", "23402539 116 17703780385131436541", "23402655 69 18411700989228957238", "23557571 272 16773525386306036256", "23558518 356 17390515439074977842", "23559900 14 17275108310521292254", "23598288 3 18057890328249518559", "23598291 2 18341045315154945798", "3082319 5 18342457075294981851", "312423 11 18340777038813247279", "4214541 1 18342174449536100139", "474 4 18188490314721910816", "5104073 3 18410575106201297867", "53777708 50 18340206413621490175", "573450 72 18131344181447328291", "58051976 100 18410857676584806247", "633830 44 17894346700537280705", "67856867 119 18269546299089435952", "7615 1 18342734160746537725", "84936 182 18126005112044792400", "9709674 26 18410862070189130923", "9971528 1 18410572860629707424", "9981440 41 17689428712914795424" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34176, 10, -2 }, { 992, 10, -2 }, { 232, 10, -2 }, { 103, 10, -2 }, { 172, 10, -2 }, { 67, 10, -2 }, { 13, 10, -2 }, { 8, 10, -2 }, { -22, 10, -2 }, { -126, 10, -2 }, { 7, 10, -1 }, { 46, 10, -2 }, { -5, 10, -2 }, { -217, 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 { 726884, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1872, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 10, 9, 5, 3, 8, 7, 1, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.18", "10 0.07", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.16", "17 0.48", "18 0.15", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.56", "4 0.03", "5 -0.18", "6 0.34", "7 -0.18", "8 0.18", "9 -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 { 2, 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 { "4", "1 2 acceptor", "1 3 acceptor", "6 2 6 10 14 15 16 rings", "6 4 8 9 11 12 13 rings" } } }, count { heavy-atom 17, 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 1 } } }