PC-Compounds ::= { { id { id cid 68751998 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 12 }, aid2 { 7, 20, 5, 12, 9, 18, 19, 5, 6, 8, 7, 9, 13, 10, 11, 14, 12, 11, 15, 16, 17 }, order { single, single, double, single, single, single, single, single, double, single, single, single, single, double, double, single, double, 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 { { 21573, 10, -4 }, { -541, 10, -3 }, { -37392, 10, -4 }, { -666, 10, -4 }, { 3454, 10, -4 }, { -14417, 10, -4 }, { 17115, 10, -4 }, { 8861, 10, -4 }, { -23576, 10, -4 }, { 2659, 10, -3 }, { 22461, 10, -4 }, { -18593, 10, -4 }, { -17953, 10, -4 }, { 5737, 10, -4 }, { 37224, 10, -4 }, { 29792, 10, -4 }, { -25193, 10, -4 }, { -40855, 10, -4 }, { -43923, 10, -4 }, { 31299, 10, -4 } }, y { { -20634, 10, -4 }, { -15172, 10, -4 }, { 3192, 10, -4 }, { 8455, 10, -4 }, { -5036, 10, -4 }, { 11154, 10, -4 }, { -7712, 10, -4 }, { 18785, 10, -4 }, { 731, 10, -4 }, { 2556, 10, -4 }, { 15822, 10, -4 }, { -1214, 10, -3 }, { 21449, 10, -4 }, { 29204, 10, -4 }, { 311, 10, -4 }, { 2383, 10, -3 }, { -20763, 10, -4 }, { 12694, 10, -4 }, { -453, 10, -3 }, { -20658, 10, -4 } }, z { { 4, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -2, 10, -4 }, { 3, 10, -4 }, { 1, 10, -4 }, { 4, 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 "0419127E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 439513, 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 { 30477, 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 { "10967382 1 18410573989520323429", "11471102 20 18410288091122995421", "12423570 1 12713288000208023998", "12524768 44 18408603664620058351", "12897270 3 18338518646055918628", "13380535 21 18264502826198788931", "13380535 76 18337386161980074474", "13897977 150 18338513157282938597", "14325111 11 18338516460049589569", "15775835 57 18338523048355322445", "161256 15 18335700503370253788", "16945 1 18410575114780779396", "17844478 74 17967540077513204425", "17990270 104 18410292523228603394", "193761 8 14735919701961051015", "20201158 50 18409728469347196258", "20588541 1 18408325509769196476", "20645477 70 18411412891813895375", "20871998 22 18054229834770492342", "21040471 1 17834394897220284068", "21501502 16 18338231695064490271", "2334 1 17834114530012839392", "23402655 69 18341601625859190637", "23463225 33 18337107878269455778", "23552423 10 18335702809598659254", "241688 4 17978231560845742056", "2748010 2 18194115209913824900", "5084963 1 18129658599851110481", "528886 8 18339074998965947112", "53812653 166 18270677679300578336", "63268167 104 18411140225192402145", "7364860 26 18343864411929991786" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23112, 10, -2 }, { 427, 10, -2 }, { 194, 10, -2 }, { 59, 10, -2 }, { 206, 10, -2 }, { 26, 10, -2 }, { 0, 10, 0 }, { -25, 10, -2 }, { 0, 10, 0 }, { -88, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { -3, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 51098, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1239, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.53", "10 -0.15", "11 -0.15", "12 0.16", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.4", "19 0.4", "2 -0.62", "20 0.45", "3 -0.9", "5 0.31", "6 -0.15", "7 0.08", "8 -0.15", "9 0.1" } }, { 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 { 0, 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 { "6", "1 1 donor", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 2 4 5 6 9 12 rings", "6 4 5 7 8 10 11 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 19 } } }