PC-Compounds ::= { { id { id cid 7947 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 4, 5, 7, 4, 6, 8, 5, 6, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, order { double, single, single, single, double, single, double, single, single, single, single, single, single, single, 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, 21 }, conformers { { x { { -863, 10, -4 }, { 12488, 10, -4 }, { -11624, 10, -4 }, { 11625, 10, -4 }, { -12488, 10, -4 }, { 864, 10, -4 }, { -1787, 10, -4 }, { 25842, 10, -4 }, { -24056, 10, -4 }, { 20689, 10, -4 }, { -22225, 10, -4 }, { 1538, 10, -4 }, { -1082, 10, -3 }, { 6753, 10, -4 }, { -2015, 10, -4 }, { 29209, 10, -4 }, { 33299, 10, -4 }, { 2546, 10, -3 }, { -322, 10, -2 }, { -27213, 10, -4 }, { -22476, 10, -4 } }, y { { -13922, 10, -4 }, { 6213, 10, -4 }, { 7709, 10, -4 }, { -7709, 10, -4 }, { -6213, 10, -4 }, { 13923, 10, -4 }, { -28804, 10, -4 }, { 12855, 10, -4 }, { 15948, 10, -4 }, { -13718, 10, -4 }, { -11056, 10, -4 }, { 24777, 10, -4 }, { -3221, 10, -3 }, { -333, 10, -2 }, { -32546, 10, -4 }, { 14511, 10, -4 }, { 6741, 10, -4 }, { 22506, 10, -4 }, { 10816, 10, -4 }, { 17981, 10, -4 }, { 25492, 10, -4 } }, z { { -5, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { 6, 10, -4 }, { 3, 10, -4 }, { 2, 10, -4 }, { 36, 10, -4 }, { 38, 10, -4 }, { 4, 10, -3 }, { -517, 10, -3 }, { -5177, 10, -4 }, { 10288, 10, -4 }, { 10284, 10, -4 }, { -5192, 10, -4 }, { -5164, 10, -4 }, { -5223, 10, -4 }, { 10283, 10, -4 }, { -5135, 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 "00001F0B00000001" }, { 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 { 209657, 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 { 5074, 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 { "1 1 18266177231920512837", "12423570 1 15389239886005656075", "12716758 59 18341056323615099756", "16945 1 18122344837402616548", "18185500 45 17113822349580176062", "193761 8 18410856564056595846", "20871998 184 17840314650601981294", "21040471 1 18410574006795326532", "23552423 10 18123469367499923381", "23552449 1 17834955652207838940", "2748010 2 18409736144416740071", "29004967 10 17688313382747673257" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 18522, 10, -2 }, { 265, 10, -2 }, { 265, 10, -2 }, { 62, 10, -2 }, { 7, 10, -1 }, { 188, 10, -2 }, { 0, 10, 0 }, { -188, 10, -2 }, { 0, 10, 0 }, { -7, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 3782, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1017, 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 } } } } }, 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 { "12", "1 -0.14", "10 0.15", "11 0.15", "12 0.15", "2 -0.14", "3 -0.14", "4 -0.15", "5 -0.15", "6 -0.15", "7 0.14", "8 0.14", "9 0.14" } }, { 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 { 0, 10, 0 } }, { 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 { "1", "6 1 2 3 4 5 6 rings" } } }, count { heavy-atom 9, 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 1 } } }