PC-Compounds ::= { { id { id cid 65277077 }, 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 }, element { s, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 3, 10, 8, 10, 8, 9, 10, 25, 6, 7, 8, 19, 7, 20, 21, 22, 23, 11, 12, 24, 13, 26, 27, 14, 15, 28, 29, 30, 16, 31, 17, 32, 18, 33, 18, 34, 35 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 11, bottom 12, below 24, parity any, type tetrahedral } }, 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 }, conformers { { x { { 18913, 10, -4 }, { 13542, 10, -4 }, { 31793, 10, -4 }, { -5386, 10, -4 }, { 36174, 10, -4 }, { 43916, 10, -4 }, { 324, 10, -2 }, { 269, 10, -2 }, { -15134, 10, -4 }, { 7896, 10, -4 }, { -26987, 10, -4 }, { -19524, 10, -4 }, { -22651, 10, -4 }, { -22926, 10, -4 }, { -20161, 10, -4 }, { -26964, 10, -4 }, { -242, 10, -2 }, { -27602, 10, -4 }, { 41029, 10, -4 }, { 42609, 10, -4 }, { 53917, 10, -4 }, { 34667, 10, -4 }, { 23393, 10, -4 }, { -10369, 10, -4 }, { -8718, 10, -4 }, { -34189, 10, -4 }, { -32332, 10, -4 }, { -16371, 10, -4 }, { -31448, 10, -4 }, { -17089, 10, -4 }, { -22484, 10, -4 }, { -1779, 10, -3 }, { -29618, 10, -4 }, { -24744, 10, -4 }, { -30758, 10, -4 } }, y { { 18925, 10, -4 }, { 4261, 10, -4 }, { 10202, 10, -4 }, { 16511, 10, -4 }, { -5985, 10, -4 }, { -16571, 10, -4 }, { -20429, 10, -4 }, { 3264, 10, -4 }, { 11578, 10, -4 }, { 12684, 10, -4 }, { 21322, 10, -4 }, { -236, 10, -3 }, { 35381, 10, -4 }, { -11692, 10, -4 }, { -5859, 10, -4 }, { -24523, 10, -4 }, { -18688, 10, -4 }, { -28021, 10, -4 }, { -1244, 10, -4 }, { -1768, 10, -3 }, { -18816, 10, -4 }, { -25265, 10, -4 }, { -24049, 10, -4 }, { 1106, 10, -3 }, { 22725, 10, -4 }, { 17595, 10, -4 }, { 21876, 10, -4 }, { 40026, 10, -4 }, { 41754, 10, -4 }, { 35246, 10, -4 }, { -9082, 10, -4 }, { 1217, 10, -4 }, { -31787, 10, -4 }, { -21401, 10, -4 }, { -38006, 10, -4 } }, z { { -15749, 10, -4 }, { 4205, 10, -4 }, { -9578, 10, -4 }, { -4162, 10, -4 }, { 8778, 10, -4 }, { 1488, 10, -4 }, { 10302, 10, -4 }, { 698, 10, -4 }, { 5373, 10, -4 }, { -4165, 10, -4 }, { 6405, 10, -4 }, { 1364, 10, -4 }, { 10382, 10, -4 }, { 11158, 10, -4 }, { -12123, 10, -4 }, { 7464, 10, -4 }, { -15817, 10, -4 }, { -6023, 10, -4 }, { 17236, 10, -4 }, { -9208, 10, -4 }, { 4998, 10, -4 }, { 19727, 10, -4 }, { 5493, 10, -4 }, { 15263, 10, -4 }, { -11488, 10, -4 }, { 13795, 10, -4 }, { -3167, 10, -4 }, { 272, 10, -3 }, { 11747, 10, -4 }, { 19809, 10, -4 }, { 21697, 10, -4 }, { -20018, 10, -4 }, { 15089, 10, -4 }, { -26319, 10, -4 }, { -8901, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E40C9500000001" }, { 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 { 333174, 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 { 30677, 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 { "10616163 171 18411422791317970862", "11357001 24 18413112758017022369", "11578080 2 18128519643518858937", "12500047 106 18056471760401382928", "12553582 1 18125166175728988287", "12633257 1 16056317361754287434", "12788726 201 18341625836304942769", "13583140 156 16987695979768829834", "13911987 19 17249782417042961548", "14178342 30 18337099082498239458", "14787075 74 17767409346285354184", "15099037 8 18335983146577977840", "15375462 189 18050578627042090643", "15420108 30 17261299312039201185", "15842332 3 18261970603881524948", "19141452 34 18193835938671880114", "20197701 30 18052528877587435401", "20291156 8 18337109072275918166", "20361792 2 17841718714213403477", "20442098 301 18413110554593427598", "21524375 3 18053383202353933289", "21634736 98 18260269685426773090", "21731228 192 17982460295541118121", "21731516 1 18199472253855059183", "23419403 2 16174167416134252809", "23500284 5 18337393854435189811", "23559900 14 18340751741577576672", "23598288 3 18341062868929072149", "23598291 2 18188221913641330724", "23728640 28 18269835328902791499", "463206 1 17977654639074576119", "5385378 56 17117206096858283313", "58807428 26 17837785426018960929", "603831 33 18266186217308776228", "6992083 37 18261678047646473836", "7097593 13 18335710407728426984", "81228 2 18201725080683321721", "85463 6 17988350585188805398", "90316 7 18129391543512330585" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35934, 10, -2 }, { 707, 10, -2 }, { 369, 10, -2 }, { 14, 10, -1 }, { 656, 10, -2 }, { 84, 10, -2 }, { -36, 10, -2 }, { -354, 10, -2 }, { 93, 10, -2 }, { -303, 10, -2 }, { 47, 10, -2 }, { -23, 10, -2 }, { 0, 10, 0 }, { -213, 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 { 740757, 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 { 2084, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 45, 43, 67, 49, 35, 68, 46, 18, 37, 70, 39, 32, 41, 44, 26, 12, 4, 66, 6, 50, 8, 64, 48, 69, 61, 15, 59, 55, 51, 25, 10, 17, 21, 71, 63, 28, 24, 23, 54, 22, 52, 31, 65, 20, 3, 38, 57, 11, 53, 60, 40, 42, 47, 30, 19, 5, 33, 56, 62, 2, 13, 16, 9, 36, 58, 29, 34, 27, 7, 14 } } } } }, 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 { "27", "1 0.18", "10 0.46", "12 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.1", "2 -0.57", "20 0.1", "21 0.1", "22 0.1", "23 0.1", "25 0.4", "3 -0.51", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.85", "5 -0.01", "6 -0.2", "7 -0.2", "8 0.43", "9 0.51" } }, { 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 { 56, 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 13 hydrophobe", "1 4 donor", "3 2 3 8 cation", "3 2 4 10 cation", "5 1 2 3 8 10 rings", "6 12 14 15 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }