PC-Compounds ::= { { id { id cid 21332696 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { cl, cl, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16 }, aid2 { 13, 14, 4, 7, 8, 6, 7, 9, 8, 10, 11, 12, 13, 17, 14, 18, 15, 19, 16, 20, 15, 16, 21, 22 }, order { single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, double, 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, 22 }, conformers { { x { { 38474, 10, -4 }, { -38475, 10, -4 }, { 6843, 10, -4 }, { -6843, 10, -4 }, { 7151, 10, -4 }, { -715, 10, -3 }, { 13719, 10, -4 }, { -13719, 10, -4 }, { 15184, 10, -4 }, { -15184, 10, -4 }, { 27636, 10, -4 }, { -27635, 10, -4 }, { 29114, 10, -4 }, { -29115, 10, -4 }, { 35359, 10, -4 }, { -35359, 10, -4 }, { 10567, 10, -4 }, { -10567, 10, -4 }, { 32709, 10, -4 }, { -32709, 10, -4 }, { 46193, 10, -4 }, { -46194, 10, -4 } }, y { { 25754, 10, -4 }, { 25755, 10, -4 }, { -23575, 10, -4 }, { -23576, 10, -4 }, { 301, 10, -4 }, { 301, 10, -4 }, { -12133, 10, -4 }, { -12133, 10, -4 }, { 11989, 10, -4 }, { 11988, 10, -4 }, { -12625, 10, -4 }, { -12626, 10, -4 }, { 11325, 10, -4 }, { 11325, 10, -4 }, { -1035, 10, -4 }, { -1036, 10, -4 }, { 21835, 10, -4 }, { 21834, 10, -4 }, { -22258, 10, -4 }, { -22258, 10, -4 }, { -1854, 10, -4 }, { -1855, 10, -4 } }, z { { -3, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 3, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { 4, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 4, 10, -4 }, { -3, 10, -4 }, { -5, 10, -4 }, { 2, 10, -4 }, { -3, 10, -4 }, { 2, 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 "014582D800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 491332, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1528, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 16537358789165167695", "10608611 8 18410854364911832613", "10967382 1 18410573985204237636", "11471102 20 18194679268000379101", "12173636 292 18338796826734652373", "12346645 44 18337389443393045856", "12390115 104 18270420376162809417", "12403260 363 18338783572439267662", "13140716 1 18335983073378794416", "13380535 76 18410854364911923555", "13583140 156 17095511903417777873", "13897977 150 18337669698794158397", "14144814 61 18409448102487794352", "14325111 11 18410573993746770912", "14415576 193 18410295796004330020", "14897335 6 18339076094388218852", "15196674 1 18410573989446476900", "15442244 35 18338233739648245354", "15536298 74 18342177778209490670", "15775835 57 18410579482709628997", "16945 1 18410575076078873799", "18186145 218 18201449046965613456", "20510252 161 18270405013296328737", "21267235 1 18410582785539849895", "21501502 16 18410851066376754415", "21524375 3 18410570690911807946", "2334 1 18410855494493220392", "23463225 33 18335417937556161402", "23558518 356 18188212116557054587", "23559900 14 18200875081112089878", "238 59 17396378799341257293", "25 1 18265332815659430095", "2748010 2 18410016537056508367", "3071541 12 18267870479896028334", "335352 9 18194401078684251646", "474 4 18339080367918030553", "5104073 3 18408604755557635177", "58051976 378 18268146633461091500", "633830 44 18271807878322004437", "69090 78 18341327876906224295", "7364860 26 18197216936431912790", "7832392 63 18339641122794588093", "9709674 26 18412831299830329854" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32305, 10, -2 }, { 696, 10, -2 }, { 28, 10, -1 }, { 61, 10, -2 }, { 0, 10, 0 }, { 47, 10, -2 }, { 0, 10, 0 }, { 447, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 { 707503, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1774, 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 "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.18", "14 0.18", "15 -0.15", "16 -0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.18", "20 0.15", "21 0.15", "22 0.15", "3 -0.31", "4 -0.31", "7 0.31", "8 0.31", "9 -0.15" } }, { 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 { 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 { "3", "6 3 4 5 6 7 8 rings", "6 5 7 9 11 13 15 rings", "6 6 8 10 12 14 16 rings" } } }, count { heavy-atom 16, 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 } } }