PC-Compounds ::= { { id { id cid 56642854 }, 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, 27 }, element { f, f, f, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 15, 16, 16, 16, 18, 18, 18 }, aid2 { 17, 17, 17, 6, 9, 14, 12, 21, 14, 15, 9, 10, 14, 11, 13, 16, 12, 19, 17, 15, 20, 18, 22, 23, 24, 25, 26, 27 }, order { single, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 10, lbottom 14, right 9, rtop 11, rbottom 4, parity opposite, type planar } }, 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, 27 }, conformers { { x { { -3999, 10, -3 }, { -46547, 10, -4 }, { -39958, 10, -4 }, { -7042, 10, -4 }, { 7508, 10, -4 }, { -20742, 10, -4 }, { 29346, 10, -4 }, { 11592, 10, -4 }, { -1642, 10, -4 }, { 21768, 10, -4 }, { -12091, 10, -4 }, { -23593, 10, -4 }, { 34726, 10, -4 }, { 15799, 10, -4 }, { 37994, 10, -4 }, { 1774, 10, -3 }, { -37469, 10, -4 }, { 52603, 10, -4 }, { -12274, 10, -4 }, { 42731, 10, -4 }, { -27543, 10, -4 }, { 12052, 10, -4 }, { 26537, 10, -4 }, { 12063, 10, -4 }, { 5479, 10, -3 }, { 59053, 10, -4 }, { 5479, 10, -3 } }, y { { -11474, 10, -4 }, { 6242, 10, -4 }, { -11439, 10, -4 }, { 17326, 10, -4 }, { -21411, 10, -4 }, { 14726, 10, -4 }, { -14841, 10, -4 }, { 2122, 10, -4 }, { 4456, 10, -4 }, { 12537, 10, -4 }, { -5435, 10, -4 }, { 1366, 10, -4 }, { 9176, 10, -4 }, { -12352, 10, -4 }, { -5227, 10, -4 }, { 27027, 10, -4 }, { -3812, 10, -4 }, { -8983, 10, -4 }, { -16157, 10, -4 }, { 16467, 10, -4 }, { 22187, 10, -4 }, { 29596, 10, -4 }, { 33583, 10, -4 }, { 2962, 10, -3 }, { -14935, 10, -4 }, { -16, 10, -3 }, { -14963, 10, -4 } }, z { { 10885, 10, -4 }, { 4, 10, -4 }, { -10913, 10, -4 }, { 12, 10, -4 }, { -24, 10, -4 }, { 25, 10, -4 }, { 13, 10, -4 }, { -6, 10, -4 }, { 3, 10, -4 }, { -8, 10, -4 }, { 6, 10, -4 }, { 13, 10, -4 }, { 0, 10, 0 }, { -8, 10, -4 }, { 8, 10, -4 }, { -26, 10, -4 }, { 1, 10, -4 }, { 14, 10, -4 }, { -5, 10, -4 }, { -2, 10, -4 }, { -22, 10, -4 }, { -9022, 10, -4 }, { -4, 10, -3 }, { 8971, 10, -4 }, { 8929, 10, -4 }, { 0, 10, 0 }, { -8883, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03604D2600000001" }, { 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 { 613633, 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 { 25428, 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 18338516447396705316", "11471102 20 18410289233262549196", "11615757 297 18202569487931937473", "11680986 33 18191590959218846672", "11806522 49 18410572881724690286", "12032990 46 18408045121318913520", "12236239 1 17847062207654306855", "13140716 1 18267022945546847834", "13288520 33 18340208497134043078", "13690532 89 18410292497859570290", "13862211 1 18410568471110262506", "14115302 16 17822021925321749638", "14251717 144 18411134757625135702", "14252887 29 17917717860047903614", "15196674 1 18410574015226784708", "15536298 74 18343581871643285616", "16945 1 18338797917978150432", "17802600 8 18409444778441719420", "17862501 102 18412821374424178618", "18186145 218 17530676637091950969", "18522853 276 18342174445241217432", "19050596 39 18413111658320778113", "200 152 18273490170062294181", "20028762 73 18129937991796193686", "20645477 70 18413666903256013911", "21267235 1 18411708668393261502", "21501925 9 18410568479478235432", "21709351 56 18409722963320540085", "221490 88 18263650713261476970", "22854114 111 18411417349388405716", "23402539 116 18342450426749008798", "23402655 69 18411416172572661069", "23463225 33 18411138043238174396", "23559900 14 18335978748573827328", "26918003 58 18261111868067166835", "2748010 2 18267861675597946732", "2871803 45 18334008372017695630", "3286 77 18335137605209641252", "335352 9 18410575054867411581", "4214541 1 18410856534534987809", "5104073 3 18410856563935050161", "602551 16 15194711462799494431", "69090 78 18343579672504154494", "7364860 26 18341893056338309216", "8809292 202 18187089489436618067", "9709674 26 18410580586759375887" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32691, 10, -2 }, { 883, 10, -2 }, { 207, 10, -2 }, { 67, 10, -2 }, { 257, 10, -2 }, { 75, 10, -2 }, { 0, 10, 0 }, { -257, 10, -2 }, { 0, 10, 0 }, { -99, 10, -2 }, { 0, 10, 0 }, { 33, 10, -2 }, { -1, 10, -1 }, { 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 { 709651, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1805, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, 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 { "21", "1 -0.34", "10 -0.14", "11 -0.15", "12 -0.04", "13 -0.14", "14 0.77", "15 0.37", "16 0.14", "17 1.16", "18 0.06", "19 0.15", "2 -0.34", "20 0.15", "21 0.4", "3 -0.34", "4 -0.06", "5 -0.57", "6 -0.52", "7 -0.66", "8 0.01", "9 0.08" } }, { 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 { 14, 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 { "5", "1 5 acceptor", "1 7 acceptor", "1 7 donor", "5 4 6 9 11 12 rings", "6 7 8 10 13 14 15 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 22 } } }