PC-Compounds ::= { { id { id cid 54683810 }, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 18, 20, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 15, 35, 13, 19, 21, 24, 7, 8, 13, 19, 20, 34, 11, 12, 9, 25, 26, 10, 27, 28, 11, 29, 30, 16, 15, 17, 14, 15, 19, 18, 31, 18, 32, 33, 21, 36, 37, 22, 23, 38, 24, 39, 40 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { -7797, 10, -4 }, { 8895, 10, -4 }, { -17208, 10, -4 }, { -4462, 10, -3 }, { 24113, 10, -4 }, { -21905, 10, -4 }, { 26545, 10, -4 }, { 35528, 10, -4 }, { 48259, 10, -4 }, { 51616, 10, -4 }, { 39726, 10, -4 }, { 15674, 10, -4 }, { 11255, 10, -4 }, { -235, 10, -4 }, { 1974, 10, -4 }, { 41894, 10, -4 }, { 18149, 10, -4 }, { 31147, 10, -4 }, { -13953, 10, -4 }, { -35735, 10, -4 }, { -45087, 10, -4 }, { -54421, 10, -4 }, { -60054, 10, -4 }, { -53758, 10, -4 }, { 36914, 10, -4 }, { 33079, 10, -4 }, { 46859, 10, -4 }, { 5654, 10, -3 }, { 5454, 10, -3 }, { 60125, 10, -4 }, { 51988, 10, -4 }, { 10006, 10, -4 }, { 32869, 10, -4 }, { -18051, 10, -4 }, { -16458, 10, -4 }, { -37127, 10, -4 }, { -37886, 10, -4 }, { -56872, 10, -4 }, { -67737, 10, -4 }, { -54595, 10, -4 } }, y { { 15878, 10, -4 }, { -28695, 10, -4 }, { -20084, 10, -4 }, { 10573, 10, -4 }, { -11268, 10, -4 }, { -8007, 10, -4 }, { 276, 10, -3 }, { -20319, 10, -4 }, { -15031, 10, -4 }, { -1406, 10, -4 }, { 7791, 10, -4 }, { 11586, 10, -4 }, { -16623, 10, -4 }, { -7055, 10, -4 }, { 6218, 10, -4 }, { 21625, 10, -4 }, { 25427, 10, -4 }, { 304, 10, -2 }, { -1248, 10, -3 }, { -11925, 10, -4 }, { -2297, 10, -4 }, { -369, 10, -3 }, { 9149, 10, -4 }, { 17473, 10, -4 }, { -21876, 10, -4 }, { -3008, 10, -3 }, { -14203, 10, -4 }, { -21997, 10, -4 }, { -239, 10, -3 }, { 2808, 10, -4 }, { 25617, 10, -4 }, { 32612, 10, -4 }, { 41123, 10, -4 }, { -1684, 10, -4 }, { 11529, 10, -4 }, { -21993, 10, -4 }, { -12242, 10, -4 }, { -12806, 10, -4 }, { 11983, 10, -4 }, { 27996, 10, -4 } }, z { { 2691, 10, -4 }, { -1156, 10, -4 }, { 10682, 10, -4 }, { -7859, 10, -4 }, { -49, 10, -3 }, { -8703, 10, -4 }, { -173, 10, -4 }, { -2105, 10, -4 }, { 428, 10, -3 }, { -1555, 10, -4 }, { -678, 10, -4 }, { 661, 10, -4 }, { -303, 10, -4 }, { 993, 10, -4 }, { 1447, 10, -4 }, { -727, 10, -4 }, { 746, 10, -4 }, { 9, 10, -4 }, { 1646, 10, -4 }, { -10249, 10, -4 }, { -3522, 10, -4 }, { 6486, 10, -4 }, { 842, 10, -3 }, { -542, 10, -4 }, { -12878, 10, -4 }, { 2237, 10, -4 }, { 15136, 10, -4 }, { 2578, 10, -4 }, { -12079, 10, -4 }, { 3925, 10, -4 }, { -1292, 10, -4 }, { 1347, 10, -4 }, { 28, 10, -4 }, { -15663, 10, -4 }, { 3363, 10, -4 }, { -6168, 10, -4 }, { -20979, 10, -4 }, { 11744, 10, -4 }, { 15466, 10, -4 }, { -2833, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034268A200000005" }, { 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 { 498707, 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 { 45745, 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 { "10411042 1 17978511927985615006", "10595046 47 18198899395871184639", "10906281 52 18339939146665645934", "10967382 1 18267022954838018800", "11405975 8 18261671570751343698", "11578080 2 13841991082092278556", "11595378 159 16370993084297764773", "12107183 9 18126286342339579883", "12236239 1 17846779615506239735", "12403259 415 17967526861756377885", "12788726 201 17775298135502218977", "13140716 1 18335701697308105522", "13402501 40 18261111851019374245", "13785724 45 17981329984677105542", "14464042 87 17988929933395895913", "14790565 3 18412266142395223245", "15081414 286 18269840821923441318", "15183329 4 18341892991565218101", "15196674 1 18411135865948179151", "15475509 8 18057906653256270974", "1601671 61 18413105039554648334", "16945 1 18267588090913917594", "17844677 252 18411144657983812243", "18785283 64 18261114109787056724", "19784866 9 18412824685701526075", "20511986 3 17988911284547325162", "20612939 158 18410851075304208461", "20739085 24 18260833699888681349", "20832881 197 18262518087620601714", "21033648 144 18262508312084859405", "21033648 29 17241030068557341261", "21033650 10 14979694169313539851", "21267235 1 18339366258521898574", "21279426 13 18337108938994457501", "21421861 104 18115015299919332770", "21452121 103 18340759442664532288", "21709351 56 18341886398927763967", "23559900 14 18412822517175480312", "24771293 8 18129082572619442176", "2838139 119 18339073788766786957", "335352 9 18410856573273895062", "338550 245 18335988579601396485", "350125 39 18410292502160286612", "3680242 22 18262511499209387178", "38695281 34 18201719552712479895", "4073 2 18041284377874731955", "474 4 18410572907547306587", "5104073 3 18335416919485480147", "543358 83 18412826893367398620", "602551 16 16081663269806729187", "633830 44 18410567426826451079", "6443956 14 18411420583878490532", "8272917 22 18342461439098039774", "9995097 60 18408891762673885507", "9996256 80 18340487867835631183" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46047, 10, -2 }, { 1287, 10, -2 }, { 293, 10, -2 }, { 8, 10, -1 }, { 1364, 10, -2 }, { 64, 10, -2 }, { 1, 10, -2 }, { 306, 10, -2 }, { -64, 10, -2 }, { -251, 10, -2 }, { -6, 10, -2 }, { 62, 10, -2 }, { -11, 10, -2 }, { -24, 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 { 1019761, 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 { 2451, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 18, 12, 26, 6, 19, 24, 15, 11, 27, 9, 7, 8, 25, 23, 17, 1, 20, 21, 10, 16, 13, 2, 22, 3, 14, 4 } } } } }, 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 { "31", "1 -0.53", "10 0.14", "11 -0.14", "12 0.03", "13 0.62", "14 0.03", "15 0.05", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.62", "2 -0.57", "20 0.48", "21 -0.04", "22 -0.15", "23 -0.15", "24 -0.01", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.45", "38 0.15", "39 0.15", "4 -0.28", "40 0.15", "5 -0.48", "6 -0.73", "7 0.12", "8 0.3" } }, { 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 { 46, 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 { "9", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 4 21 22 23 24 rings", "6 5 7 12 13 14 15 rings", "6 5 7 8 9 10 11 rings", "6 7 11 12 16 17 18 rings" } } }, count { heavy-atom 24, 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 7 } } }