PC-Compounds ::= { { id { id cid 68582119 }, 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 { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 9, 26, 9, 4, 5, 6, 7, 5, 8, 16, 9, 17, 18, 19, 20, 21, 22, 23, 10, 11, 12, 24, 13, 25, 14, 27, 14, 28, 15, 29, 30, 31 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 8, bottom 5, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 9, bottom 4, below 17, parity counterclockwise, 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 }, conformers { { x { { -39347, 10, -4 }, { -30005, 10, -4 }, { -15607, 10, -4 }, { -7431, 10, -4 }, { -17172, 10, -4 }, { -847, 10, -3 }, { -26956, 10, -4 }, { 7181, 10, -4 }, { -29323, 10, -4 }, { 11764, 10, -4 }, { 16276, 10, -4 }, { 25441, 10, -4 }, { 29954, 10, -4 }, { 34536, 10, -4 }, { 49159, 10, -4 }, { -10327, 10, -4 }, { -13722, 10, -4 }, { -15673, 10, -4 }, { -2774, 10, -4 }, { -16, 10, -2 }, { -35127, 10, -4 }, { -31003, 10, -4 }, { -23697, 10, -4 }, { 5031, 10, -4 }, { 12805, 10, -4 }, { -47401, 10, -4 }, { 28896, 10, -4 }, { 3694, 10, -3 }, { 52223, 10, -4 }, { 51703, 10, -4 }, { 5499, 10, -3 } }, y { { 10014, 10, -4 }, { 15478, 10, -4 }, { -11369, 10, -4 }, { -1988, 10, -4 }, { 3465, 10, -4 }, { -19126, 10, -4 }, { -18803, 10, -4 }, { -314, 10, -4 }, { 10269, 10, -4 }, { 9962, 10, -4 }, { -9018, 10, -4 }, { 11535, 10, -4 }, { -7445, 10, -4 }, { 2832, 10, -4 }, { 4508, 10, -4 }, { -128, 10, -3 }, { 7339, 10, -4 }, { -23479, 10, -4 }, { -27369, 10, -4 }, { -13057, 10, -4 }, { -20084, 10, -4 }, { -13828, 10, -4 }, { -28769, 10, -4 }, { 17107, 10, -4 }, { -17062, 10, -4 }, { 14549, 10, -4 }, { 19604, 10, -4 }, { -14303, 10, -4 }, { -1317, 10, -4 }, { 15022, 10, -4 }, { 1178, 10, -4 } }, z { { -8287, 10, -4 }, { 11854, 10, -4 }, { -237, 10, -3 }, { 6016, 10, -4 }, { -4012, 10, -4 }, { -12927, 10, -4 }, { 3832, 10, -4 }, { 3623, 10, -4 }, { 824, 10, -4 }, { -4622, 10, -4 }, { 963, 10, -3 }, { -6858, 10, -4 }, { 7394, 10, -4 }, { -85, 10, -3 }, { -3246, 10, -4 }, { 16491, 10, -4 }, { -13546, 10, -4 }, { -19949, 10, -4 }, { -8501, 10, -4 }, { -18918, 10, -4 }, { -335, 10, -3 }, { 12712, 10, -4 }, { 7015, 10, -4 }, { -9249, 10, -4 }, { 16062, 10, -4 }, { -5002, 10, -4 }, { -13267, 10, -4 }, { 12114, 10, -4 }, { -11992, 10, -4 }, { -4964, 10, -4 }, { 5407, 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 "04167AE700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 405319, 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 { 25426, 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 { "10014705 185 18260543454762753956", "10062212 137 18334002917994974258", "11471102 20 17894625920861947572", "124424 183 16343705426526447102", "12500047 106 17917706907696649966", "12932764 1 18059291097114362242", "13214271 11 16805326591286285389", "13221675 6 18187365411268261596", "13296908 3 18130506435333454504", "13380535 76 18341329998846947895", "13538477 17 18408878542542774803", "13581323 91 18130787905561776982", "14144814 61 18335699429506928560", "14897335 6 18335697226130592363", "14943859 89 18334296456970108976", "14993402 34 18341607096877366069", "15279307 12 18408318882661428962", "15775835 57 18260830392858431932", "15852999 172 17346600759439778262", "16752209 62 18270945956011872799", "16945 1 18188770518182216299", "18186145 218 17385719210525016606", "19026448 4 17703511082118260616", "19422 9 18333733545967000178", "200 152 18188766287877196291", "20279233 1 16845569829502022774", "20325693 3 18202292419554729742", "20645476 183 18410006650221459415", "20645477 56 18201439202942840656", "20645477 70 17677600982697915066", "21524375 3 18341045204023800709", "23402539 116 17917986166354483733", "23402655 69 18113893840771193028", "23557571 272 17916586586920663344", "23559900 14 17847062191012358554", "23598291 2 18261380101644269474", "25 1 17749104478920605898", "34934 24 18259978263052519328", "4175511 318 18335699433886370157", "474 4 17678459886295299652", "5104073 3 18333729148258028648", "528886 8 18113330921198826520", "53748568 43 18334008410952177506", "58051976 100 18409730698430019830", "74978 22 18272083941655635520", "77492 1 18335134302173847770", "7832392 63 18335135406028266364", "90525 40 18413388760715209750" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29695, 10, -2 }, { 725, 10, -2 }, { 171, 10, -2 }, { 104, 10, -2 }, { 398, 10, -2 }, { 37, 10, -2 }, { 3, 10, -2 }, { -194, 10, -2 }, { 28, 10, -2 }, { -139, 10, -2 }, { 13, 10, -2 }, { -21, 10, -2 }, { 13, 10, -2 }, { -62, 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 { 627539, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1693, 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 { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.65", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.14", "15 0.14", "16 0.1", "17 0.1", "2 -0.57", "24 0.15", "25 0.15", "26 0.5", "27 0.15", "28 0.15", "3 -0.19", "4 -0.07", "5 -0.1", "6 0.09", "7 0.09", "8 -0.03", "9 0.72" } }, { 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 { 26, 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 { "5", "1 1 acceptor", "1 2 acceptor", "3 1 2 9 anion", "3 3 6 7 hydrophobe", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }