PC-Compounds ::= { { id { id cid 267626 }, 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 }, element { o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 16, 16, 17, 17, 18 }, aid2 { 14, 15, 19, 8, 8, 14, 19, 23, 15, 19, 24, 12, 11, 12, 13, 11, 14, 15, 20, 16, 17, 21, 18, 22, 18, 25, 26 }, order { double, double, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, 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, 23, 24, 25, 26 }, conformers { { x { { -22902, 10, -4 }, { -102, 10, -3 }, { -46613, 10, -4 }, { 2575, 10, -3 }, { 7059, 10, -4 }, { -34598, 10, -4 }, { -23811, 10, -4 }, { 1809, 10, -3 }, { 14068, 10, -4 }, { -1075, 10, -3 }, { 1039, 10, -4 }, { 22063, 10, -4 }, { 18149, 10, -4 }, { -23019, 10, -4 }, { -11072, 10, -4 }, { 34356, 10, -4 }, { 30443, 10, -4 }, { 38545, 10, -4 }, { -35776, 10, -4 }, { 1651, 10, -4 }, { 11953, 10, -4 }, { 40969, 10, -4 }, { -43238, 10, -4 }, { -24495, 10, -4 }, { 33707, 10, -4 }, { 48116, 10, -4 } }, y { { 12583, 10, -4 }, { -12752, 10, -4 }, { -6311, 10, -4 }, { 2393, 10, -3 }, { 22254, 10, -4 }, { 3046, 10, -4 }, { -9445, 10, -4 }, { 17631, 10, -4 }, { -2759, 10, -4 }, { 12, 10, -3 }, { 2232, 10, -4 }, { 4765, 10, -4 }, { -15289, 10, -4 }, { 5907, 10, -4 }, { -7927, 10, -4 }, { -329, 10, -4 }, { -2038, 10, -3 }, { -129, 10, -2 }, { -4377, 10, -4 }, { 7969, 10, -4 }, { -21239, 10, -4 }, { 5169, 10, -4 }, { 6818, 10, -4 }, { -14885, 10, -4 }, { -30169, 10, -4 }, { -1687, 10, -3 } }, z { { -22032, 10, -4 }, { 11959, 10, -4 }, { 12631, 10, -4 }, { 1377, 10, -3 }, { 2379, 10, -4 }, { -4635, 10, -4 }, { 12121, 10, -4 }, { 6113, 10, -4 }, { -7013, 10, -4 }, { -5663, 10, -4 }, { -11677, 10, -4 }, { 1488, 10, -4 }, { -11406, 10, -4 }, { -11733, 10, -4 }, { 6828, 10, -4 }, { 5676, 10, -4 }, { -7219, 10, -4 }, { 1321, 10, -4 }, { 7096, 10, -4 }, { -20908, 10, -4 }, { -18069, 10, -4 }, { 12324, 10, -4 }, { -8434, 10, -4 }, { 20679, 10, -4 }, { -10608, 10, -4 }, { 4578, 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 "0004156A00000001" }, { 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 { 664544, 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 { 50869, 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 { "11471102 22 18343580737713715420", "11582403 64 16605112155155999580", "11640471 11 16702022044854635440", "12236239 1 16559029385426380054", "12403814 3 16845291597404813051", "12633257 1 18337949090669825354", "12716301 132 17386553687730772317", "13134695 92 18200582610739559212", "13538477 17 15554445193234819047", "13581323 91 17167861967379843486", "15219456 202 18335978739920381268", "15375462 478 17560810887554356657", "15653759 3 18186517700382206085", "15775835 57 15985105214753288354", "16752209 62 16370717145860757475", "16945 1 18131062732335074644", "17804303 29 17894635837751562479", "1813 80 17130447696196044830", "19049666 15 18190170200721385260", "19422 9 14996283574455904222", "19765921 60 16700048498871206456", "20510252 161 17822014194243440845", "21041028 32 18130795499185574824", "21120745 212 15743321890984300388", "21639500 275 18059281167055015164", "22112679 90 16128649777684820761", "23175994 123 18340771416922531598", "23184049 59 17917710175998002686", "23526113 38 18192132807760617926", "23559900 14 17822010900024422742", "2748010 2 18187352234029094469", "31174 14 18341056293064869609", "3286 77 18411428310419076283", "474 4 17631439236941222472", "6049 1 18333448724983932445", "7615 1 16701724030059101125", "77492 1 16630235970095882982", "81228 2 17694509144066796168" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34672, 10, -2 }, { 691, 10, -2 }, { 193, 10, -2 }, { 148, 10, -2 }, { 325, 10, -2 }, { 88, 10, -2 }, { 33, 10, -2 }, { -175, 10, -2 }, { -15, 10, -1 }, { -18, 10, -1 }, { -33, 10, -2 }, { 93, 10, -2 }, { 15, 10, -2 }, { 158, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 75846, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1838, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, 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 { "26", "1 -0.57", "10 0.03", "11 -0.18", "12 0.13", "13 -0.15", "14 0.62", "15 0.62", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.69", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.37", "24 0.37", "25 0.15", "26 0.15", "3 -0.57", "4 -0.52", "5 -0.52", "6 -0.49", "7 -0.49", "8 0.91", "9 0.03" } }, { 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 { 24, 10, -1 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 6 7 10 14 15 19 rings", "6 9 12 13 16 17 18 rings" } } }, count { heavy-atom 19, 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 5 } } }