PC-Compounds ::= { { id { id cid 54679621 }, 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 }, element { cl, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 10, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19 }, aid2 { 20, 9, 12, 7, 31, 8, 12, 7, 8, 12, 13, 11, 11, 17, 14, 15, 16, 21, 14, 22, 23, 18, 24, 19, 25, 26, 27, 28, 20, 29, 20, 30 }, order { single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 6, ltop 8, lbottom 12, right 7, rtop 13, rbottom 3, parity opposite, type planar }, planar { left 13, ltop 7, lbottom 22, right 14, rtop 23, rbottom 10, 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, 28, 29, 30, 31 }, conformers { { x { { -68389, 10, -4 }, { 32627, 10, -4 }, { 10918, 10, -4 }, { 36046, 10, -4 }, { 10018, 10, -4 }, { 21851, 10, -4 }, { 10611, 10, -4 }, { 34854, 10, -4 }, { 45173, 10, -4 }, { -27551, 10, -4 }, { 46681, 10, -4 }, { 20731, 10, -4 }, { -259, 10, -3 }, { -14209, 10, -4 }, { -29038, 10, -4 }, { -38693, 10, -4 }, { 56751, 10, -4 }, { -41665, 10, -4 }, { -5132, 10, -3 }, { -52807, 10, -4 }, { 5645, 10, -3 }, { -4431, 10, -4 }, { -14234, 10, -4 }, { -20766, 10, -4 }, { -37716, 10, -4 }, { 56343, 10, -4 }, { 66367, 10, -4 }, { 56455, 10, -4 }, { -42693, 10, -4 }, { -59913, 10, -4 }, { 19978, 10, -4 } }, y { { -13569, 10, -4 }, { -17597, 10, -4 }, { 24899, 10, -4 }, { 23067, 10, -4 }, { -16865, 10, -4 }, { 381, 10, -3 }, { 11104, 10, -4 }, { 10891, 10, -4 }, { -11128, 10, -4 }, { 5558, 10, -4 }, { 2153, 10, -4 }, { -10917, 10, -4 }, { 5069, 10, -4 }, { 1181, 10, -3 }, { -7878, 10, -4 }, { 13077, 10, -4 }, { -20576, 10, -4 }, { -13796, 10, -4 }, { 7162, 10, -4 }, { -6274, 10, -4 }, { 685, 10, -3 }, { -521, 10, -3 }, { 22641, 10, -4 }, { -14096, 10, -4 }, { 23558, 10, -4 }, { -26557, 10, -4 }, { -15343, 10, -4 }, { -2737, 10, -3 }, { -24256, 10, -4 }, { 13141, 10, -4 }, { 2827, 10, -3 } }, z { { 539, 10, -4 }, { 911, 10, -4 }, { -1174, 10, -4 }, { -941, 10, -4 }, { 77, 10, -3 }, { -124, 10, -4 }, { -522, 10, -4 }, { -383, 10, -4 }, { 683, 10, -4 }, { -385, 10, -4 }, { 86, 10, -4 }, { 548, 10, -4 }, { -313, 10, -4 }, { -686, 10, -4 }, { -3823, 10, -4 }, { 3342, 10, -4 }, { 119, 10, -3 }, { -3537, 10, -4 }, { 3629, 10, -4 }, { 189, 10, -4 }, { -72, 10, -4 }, { 1765, 10, -4 }, { -1681, 10, -4 }, { -7117, 10, -4 }, { 6067, 10, -4 }, { 10349, 10, -4 }, { 1011, 10, -4 }, { -7389, 10, -4 }, { -6311, 10, -4 }, { 6554, 10, -4 }, { -1309, 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 "0342584500000001" }, { 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 { 729578, 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 { 25372, 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 18337953364868880098", "10595046 47 18340488971072546505", "10616163 171 18269838790878897895", "11806522 49 18408886217923749588", "12107183 9 17836935499298727705", "12236239 1 18202566168012037705", "12596602 18 17632859732865339251", "12616971 3 17989199360994271653", "13073987 5 18342459261734483841", "13167823 11 18412261735795492907", "13533116 47 18341331192731746689", "13551218 46 18342459231854270559", "13685833 64 18334298686823189067", "13862211 1 18335137536780483674", "14341114 176 18410578418069403543", "15188451 53 15553865798611056421", "15196674 1 18410855464433678607", "15352361 1 18410292501901336489", "15788980 27 18187367601448433413", "17834072 33 18413107281764908173", "17844677 252 18410862048988386637", "17857418 61 18341890810075200967", "1813 80 17385724703334787621", "18222031 100 16805323301193520556", "200 152 18344145899686174433", "20028762 73 18343298154552059934", "20645477 70 18410293601254812782", "21033650 10 16081642271833256557", "21065198 48 18343026596970723065", "21267235 1 18411987944230724086", "221490 88 18335426823632493930", "23402539 116 18337105670460995908", "23522609 53 18120407334828050924", "23559900 14 18339071714112804121", "239999 70 18272939323585234710", "2871803 45 18114176428112602755", "3004659 81 18260546714510581994", "3411729 13 15983962925314685216", "34797466 226 16917075507178534952", "351380 3 18409445864857715083", "4073 2 18114748260158742866", "4214541 1 18411419467166206105", "46194498 28 17385721460634420901", "465052 167 18342742926748597310", "5104073 3 18343022194433819697", "559249 180 18411697643887225015", "602551 16 15697703921924163838", "7495541 125 17703784851248493849", "77779 3 18411700989260768073", "9709674 26 18262522618921764747", "9971528 1 18040998466218098308" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38998, 10, -2 }, { 1487, 10, -2 }, { 223, 10, -2 }, { 63, 10, -2 }, { 935, 10, -2 }, { 23, 10, -2 }, { 0, 10, 0 }, { -682, 10, -2 }, { -72, 10, -2 }, { -168, 10, -2 }, { 1, 10, -2 }, { 15, 10, -2 }, { -1, 10, -2 }, { -46, 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 { 829953, 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 { 2171, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, 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 { "28", "1 -0.18", "10 0.03", "11 -0.14", "12 0.71", "13 -0.15", "14 -0.18", "15 -0.15", "16 -0.15", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.23", "20 0.18", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.45", "4 -0.57", "5 -0.57", "6 0.03", "7 0.08", "8 0.54", "9 -0.06" } }, { 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 { 22, 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 3 donor", "1 4 acceptor", "1 5 acceptor", "6 10 15 16 18 19 20 rings", "6 2 6 8 9 11 12 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }