PC-Compounds ::= { { id { id cid 10706 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 8, 8, 9, 10, 11, 12, 12, 12 }, aid2 { 6, 18, 7, 19, 9, 20, 11, 6, 8, 11, 7, 9, 10, 13, 10, 14, 12, 15, 16, 17 }, order { single, single, single, single, single, single, double, double, single, single, single, double, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 4883, 10, -4 }, { -22398, 10, -4 }, { -32726, 10, -4 }, { 27984, 10, -4 }, { 8379, 10, -4 }, { -188, 10, -4 }, { -14005, 10, -4 }, { 313, 10, -3 }, { -19253, 10, -4 }, { -10686, 10, -4 }, { 22837, 10, -4 }, { 32042, 10, -4 }, { 9392, 10, -4 }, { -14645, 10, -4 }, { 30462, 10, -4 }, { 30474, 10, -4 }, { 42445, 10, -4 }, { -2542, 10, -4 }, { -31566, 10, -4 }, { -34501, 10, -4 } }, y { { 21117, 10, -4 }, { 17283, 10, -4 }, { -8403, 10, -4 }, { 10558, 10, -4 }, { -2556, 10, -4 }, { 8452, 10, -4 }, { 6535, 10, -4 }, { -1548, 10, -3 }, { -639, 10, -3 }, { -17397, 10, -4 }, { -789, 10, -4 }, { -12932, 10, -4 }, { -24344, 10, -4 }, { -27517, 10, -4 }, { -18889, 10, -4 }, { -18891, 10, -4 }, { -9519, 10, -4 }, { 27404, 10, -4 }, { 14023, 10, -4 }, { -17965, 10, -4 } }, z { { 7, 10, -4 }, { -3, 10, -4 }, { -8, 10, -4 }, { -6, 10, -4 }, { 8, 10, -4 }, { 3, 10, -4 }, { -2, 10, -4 }, { 9, 10, -4 }, { -2, 10, -4 }, { 4, 10, -4 }, { -1, 10, -4 }, { -9, 10, -4 }, { 12, 10, -4 }, { 4, 10, -4 }, { -9036, 10, -4 }, { 9019, 10, -4 }, { -15, 10, -4 }, { 3, 10, -4 }, { -5, 10, -4 }, { -6, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000029D200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 31909, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25381, 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 { "11206711 2 18408881832835902957", "12032990 46 18410581673148672947", "12423570 1 12397455900680237081", "13380535 76 18123184611220855111", "14325111 11 18410855438885498852", "16945 1 18266459991134597286", "193761 8 17329710336744641031", "20871998 184 18273214179347636999", "21040471 1 18338516335315871618", "21501502 16 18411703170987876060", "2334 1 18410573980967260140", "23402539 116 18271512144043327903", "23402655 69 18267848512198665077", "23463225 33 18336546019311769066", "23552423 10 18260551121516520102", "23559900 14 18198905817459442518", "2748010 2 18411136896481821966", "369184 2 18342174475015831522", "5084963 1 18201720660533862874", "528886 8 18267016155007984105", "7364860 26 18342459296426186948" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22348, 10, -2 }, { 428, 10, -2 }, { 198, 10, -2 }, { 58, 10, -2 }, { 103, 10, -2 }, { 35, 10, -2 }, { 0, 10, 0 }, { -61, 10, -2 }, { 0, 10, 0 }, { -23, 10, -2 }, { 0, 10, 0 }, { 2, 10, -2 }, { -4, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 474327, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1251, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.53", "10 -0.15", "11 0.42", "12 0.06", "13 0.15", "14 0.15", "18 0.45", "19 0.45", "2 -0.53", "20 0.45", "3 -0.53", "4 -0.57", "5 0.09", "6 0.08", "7 0.08", "8 -0.15", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 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 { "5", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 12, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 45 } } }