PC-Compounds ::= { { id { id cid 2421841 }, 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 }, element { br, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 14, 8, 9, 10, 8, 10, 12, 9, 10, 13, 8, 9, 11, 14, 22, 23, 24, 25, 26, 27, 28, 16, 16, 17, 18, 29, 19, 30, 20, 31, 21, 32, 21, 33, 34 }, order { single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 14, ltop 1, lbottom 11, right 16, rtop 15, rbottom 29, parity same, 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, 32, 33, 34 }, conformers { { x { { -19898, 10, -4 }, { 30508, 10, -4 }, { -319, 10, -4 }, { 45213, 10, -4 }, { 38021, 10, -4 }, { 22378, 10, -4 }, { 14469, 10, -4 }, { 28251, 10, -4 }, { 11229, 10, -4 }, { 35872, 10, -4 }, { 4409, 10, -4 }, { 51925, 10, -4 }, { 19792, 10, -4 }, { -9818, 10, -4 }, { -2947, 10, -3 }, { -15369, 10, -4 }, { -38548, 10, -4 }, { -33559, 10, -4 }, { -51955, 10, -4 }, { -46966, 10, -4 }, { -56163, 10, -4 }, { 6627, 10, -4 }, { 55998, 10, -4 }, { 52978, 10, -4 }, { 57679, 10, -4 }, { 9232, 10, -4 }, { 25702, 10, -4 }, { 22982, 10, -4 }, { -1036, 10, -3 }, { -35403, 10, -4 }, { -26518, 10, -4 }, { -59118, 10, -4 }, { -50246, 10, -4 }, { -66602, 10, -4 } }, y { { -25442, 10, -4 }, { -25058, 10, -4 }, { 10382, 10, -4 }, { 19092, 10, -4 }, { -2972, 10, -4 }, { 14963, 10, -4 }, { -7898, 10, -4 }, { -13013, 10, -4 }, { 6501, 10, -4 }, { 11, 10, -1 }, { -16756, 10, -4 }, { -7136, 10, -4 }, { 29326, 10, -4 }, { -14115, 10, -4 }, { 367, 10, -4 }, { -3619, 10, -4 }, { -484, 10, -3 }, { 9292, 10, -4 }, { -1054, 10, -4 }, { 13077, 10, -4 }, { 7903, 10, -4 }, { -27402, 10, -4 }, { -2336, 10, -4 }, { -17969, 10, -4 }, { -3705, 10, -4 }, { 31735, 10, -4 }, { 34505, 10, -4 }, { 32878, 10, -4 }, { 989, 10, -4 }, { -11826, 10, -4 }, { 134, 10, -2 }, { -5082, 10, -4 }, { 20048, 10, -4 }, { 10849, 10, -4 } }, z { { 14091, 10, -4 }, { -2357, 10, -4 }, { 3449, 10, -4 }, { -941, 10, -4 }, { -1733, 10, -4 }, { 842, 10, -4 }, { 529, 10, -4 }, { -1327, 10, -4 }, { 174, 10, -3 }, { -663, 10, -4 }, { 1142, 10, -4 }, { -34, 10, -2 }, { 1533, 10, -4 }, { 2902, 10, -4 }, { -2754, 10, -4 }, { -3493, 10, -4 }, { -11881, 10, -4 }, { 7068, 10, -4 }, { -11175, 10, -4 }, { 7775, 10, -4 }, { -1347, 10, -4 }, { 451, 10, -4 }, { -12357, 10, -4 }, { -4341, 10, -4 }, { 526, 10, -3 }, { 85, 10, -4 }, { -6087, 10, -4 }, { 11383, 10, -4 }, { -12052, 10, -4 }, { -19593, 10, -4 }, { 14257, 10, -4 }, { -18276, 10, -4 }, { 15431, 10, -4 }, { -796, 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 "0024F45100000001" }, { 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 { 829315, 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 { 30447, 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 17906734705186277046", "10595046 47 18201715172108873687", "10906281 52 18340221721433357802", "11405975 8 18259986006920759010", "11471102 20 18411417323876902452", "12107183 9 17552646850831181153", "12236239 1 17847059965169629981", "12633257 1 18187352242924919162", "12969540 114 17677315174600226463", "13140716 1 18334856177366567314", "13167823 11 18131627902855179463", "15196674 1 18411138068992095338", "17834072 33 18273210911299199535", "18186145 218 18333724698476658823", "18681886 176 17774994704937124330", "200 152 17775003492113047403", "20612939 158 18410855451580639845", "20645477 56 17894630353152419023", "20645477 70 18202849846602383710", "21033648 144 18335410322410328157", "21033648 29 17604134970336673653", "21267235 1 18343028756827375118", "21641784 216 17897183346512536556", "221357 26 18338791226498478373", "22224240 67 8213848259766103990", "22289505 5 18338228271991542444", "231179 274 17821999917719284325", "23402539 116 18130503054819724197", "23402655 69 18272086119119457351", "23559900 14 18410854399835807240", "25 1 18408039610854968610", "29717793 49 17632578223281080605", "335352 9 18410294701425947230", "3380486 145 17253442704558969643", "34797466 226 15769489932216227697", "34934 24 18411415129386335282", "350125 39 18191035705667725051", "3545911 37 18408887360516860679", "4072396 5 18337940243685898866", "474 4 18410008849566123857", "495365 180 18059562650858953200", "5104073 3 18261953059092536978", "543358 83 18413672396355433902", "59755656 520 18186238429483795947", "602551 16 16081663278074851969", "633830 44 18337386046633187959", "8272917 22 18272091556601178566", "9709674 26 18339082691252679463", "9971528 1 18272365335354885178", "9981440 41 17479713353916486153" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41054, 10, -2 }, { 1134, 10, -2 }, { 258, 10, -2 }, { 95, 10, -2 }, { 339, 10, -2 }, { 6, 10, -2 }, { 4, 10, -2 }, { -31, 10, -1 }, { -198, 10, -2 }, { -165, 10, -2 }, { 7, 10, -1 }, { 105, 10, -2 }, { 26, 10, -2 }, { 29, 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 { 867316, 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 { 2351, 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 { "28", "1 -0.11", "10 0.69", "11 -0.15", "12 0.3", "13 0.3", "14 0.11", "15 0.03", "16 -0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.42", "6 -0.42", "7 0.03", "8 0.62", "9 0.62" } }, { 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 { "6", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 15 17 18 19 20 21 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 21, 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 1 } } }