PC-Compounds ::= { { id { id cid 65270346 }, 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 }, element { s, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 10, 10, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 4, 9, 6, 7, 9, 9, 12, 12, 11, 35, 36, 10, 20, 21, 11, 22, 23, 12, 13, 14, 24, 15, 16, 25, 26, 27, 28, 29, 30, 31, 32, 17, 33, 18, 34, 19, 37, 19, 38, 39 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 17356, 10, -4 }, { -45, 10, -2 }, { 15039, 10, -4 }, { 30604, 10, -4 }, { -12967, 10, -4 }, { -12075, 10, -4 }, { -10618, 10, -4 }, { 36985, 10, -4 }, { 8424, 10, -4 }, { -19776, 10, -4 }, { -7009, 10, -4 }, { 27367, 10, -4 }, { 41447, 10, -4 }, { 31807, 10, -4 }, { -32749, 10, -4 }, { -14004, 10, -4 }, { -39951, 10, -4 }, { -21204, 10, -4 }, { -34178, 10, -4 }, { -18941, 10, -4 }, { -5487, 10, -4 }, { -21536, 10, -4 }, { -8069, 10, -4 }, { 46084, 10, -4 }, { 3838, 10, -4 }, { -1066, 10, -3 }, { 49101, 10, -4 }, { 45646, 10, -4 }, { 32998, 10, -4 }, { 29052, 10, -4 }, { 39502, 10, -4 }, { 22938, 10, -4 }, { -37414, 10, -4 }, { -3955, 10, -4 }, { -10118, 10, -4 }, { -9351, 10, -4 }, { -50058, 10, -4 }, { -16718, 10, -4 }, { -39787, 10, -4 } }, y { { -17379, 10, -4 }, { -12068, 10, -4 }, { 2213, 10, -4 }, { -7186, 10, -4 }, { -48244, 10, -4 }, { -4405, 10, -4 }, { -24051, 10, -4 }, { 1303, 10, -3 }, { -8249, 10, -4 }, { 6481, 10, -4 }, { -36189, 10, -4 }, { 2299, 10, -4 }, { 13154, 10, -4 }, { 27098, 10, -4 }, { 4081, 10, -4 }, { 19061, 10, -4 }, { 14265, 10, -4 }, { 29244, 10, -4 }, { 26845, 10, -4 }, { -10922, 10, -4 }, { -196, 10, -4 }, { -22935, 10, -4 }, { -25488, 10, -4 }, { 1137, 10, -3 }, { -37535, 10, -4 }, { -34884, 10, -4 }, { 20801, 10, -4 }, { 3443, 10, -4 }, { 15227, 10, -4 }, { 27429, 10, -4 }, { 34687, 10, -4 }, { 29787, 10, -4 }, { -5642, 10, -4 }, { 21143, 10, -4 }, { -5632, 10, -3 }, { -49799, 10, -4 }, { 12402, 10, -4 }, { 39047, 10, -4 }, { 34777, 10, -4 } }, z { { 12562, 10, -4 }, { -2698, 10, -4 }, { -3338, 10, -4 }, { 11754, 10, -4 }, { 19, 10, -3 }, { -12354, 10, -4 }, { 3032, 10, -4 }, { -88, 10, -4 }, { 11, 10, -2 }, { -5671, 10, -4 }, { -5433, 10, -4 }, { 2964, 10, -4 }, { -14906, 10, -4 }, { 3754, 10, -4 }, { -1142, 10, -4 }, { -3953, 10, -4 }, { 5106, 10, -4 }, { 2295, 10, -4 }, { 6824, 10, -4 }, { -17921, 10, -4 }, { -2007, 10, -3 }, { 3044, 10, -4 }, { 13597, 10, -4 }, { 5853, 10, -4 }, { -6069, 10, -4 }, { -15682, 10, -4 }, { -16596, 10, -4 }, { -17748, 10, -4 }, { -21567, 10, -4 }, { 14353, 10, -4 }, { 1995, 10, -4 }, { -2092, 10, -4 }, { -2462, 10, -4 }, { -7509, 10, -4 }, { -5336, 10, -4 }, { 9592, 10, -4 }, { 8619, 10, -4 }, { 3612, 10, -4 }, { 11681, 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 "03E3F24A00000001" }, { 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 { 333277, 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 { 35747, 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 { "1100329 8 17977386367522769083", "12173636 292 18412257350444012429", "12633257 1 17752206076494665145", "12788726 201 18197200650227422855", "12954195 1 18266751353717075358", "13140716 1 18196364823473326393", "14123250 116 18338227279711379496", "14178342 30 18192977430607372680", "14787075 74 16963784092724096364", "14955137 171 17977383828965372194", "1741750 31 18412259566889749568", "18785283 64 18120945996640855243", "20510252 161 18342740753885340531", "20671657 1 18335978688797388242", "21029758 11 17400072470862459838", "21041028 32 17474110276978619311", "21524375 3 18333731282413460880", "21665062 11 17261039818488742977", "21731228 192 18338230453850486491", "21756936 100 18413388748268021212", "21864079 5 18343015571283603280", "22182937 141 18270122442987309224", "2255824 54 18049725122324514454", "23419403 2 12702369059570855871", "23557571 272 18053387883830765124", "23558518 356 18046631380631113052", "23559900 14 17834672696031900593", "25147074 1 17968647337615417114", "2637199 183 18337123267453963988", "2748010 2 16608832550226676710", "283562 15 17829605416106416498", "3091708 16 9123724947513461743", "458136 41 18124894373266204011", "474 4 18195522597914356089", "5486654 2 18339083791428549431", "633830 44 18128818547430074117", "6442390 28 18341065050941211571", "7097593 13 17901092032443373003", "7364860 26 17692810394101251671", "7399639 24 17482835963145107028", "7808743 9 18337956817638230760", "81228 2 18044375165047546542" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37494, 10, -2 }, { 691, 10, -2 }, { 473, 10, -2 }, { 108, 10, -2 }, { 178, 10, -2 }, { 527, 10, -2 }, { 7, 10, -2 }, { -672, 10, -2 }, { -31, 10, -2 }, { -192, 10, -2 }, { -18, 10, -2 }, { 59, 10, -2 }, { 1, 10, -2 }, { -116, 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 { 760373, 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 { 2212, 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, 49, 129, 116, 123, 16, 126, 80, 95, 81, 111, 17, 53, 65, 64, 84, 54, 97, 101, 67, 46, 87, 76, 108, 125, 30, 127, 31, 37, 11, 39, 89, 93, 28, 45, 83, 59, 120, 117, 94, 29, 36, 115, 119, 55, 51, 38, 6, 105, 86, 107, 9, 42, 110, 62, 88, 100, 79, 2, 85, 106, 44, 82, 74, 48, 20, 8, 63, 118, 73, 70, 103, 124, 5, 102, 98, 56, 15, 99, 57, 43, 92, 60, 12, 72, 47, 121, 109, 33, 21, 90, 7, 50, 75, 19, 128, 22, 77, 58, 40, 96, 61, 27, 130, 71, 18, 113, 23, 25, 91, 69, 4, 34, 14, 3, 13, 122, 41, 131, 78, 112, 114, 32, 24, 52, 104, 68, 66, 35, 26, 10 } } } } }, 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 { "24", "1 0.18", "10 -0.14", "11 0.27", "12 0.34", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.82", "3 -0.57", "33 0.15", "34 0.15", "35 0.36", "36 0.36", "37 0.15", "38 0.15", "39 0.15", "4 -0.51", "5 -0.99", "6 0.51", "7 0.37", "8 0.18", "9 0.46" } }, { 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 { 6, 10, 0 } }, { 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 { "7", "1 5 cation", "1 5 donor", "3 2 3 9 cation", "3 3 4 12 cation", "3 8 13 14 hydrophobe", "5 1 3 4 9 12 rings", "6 10 15 16 17 18 19 rings" } } }, count { heavy-atom 19, 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 1 } } }