PC-Compounds ::= { { id { id cid 69355870 }, 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, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 13, 14, 11, 33, 11, 8, 12, 13, 15, 7, 9, 10, 20, 8, 21, 22, 11, 23, 24, 25, 26, 27, 28, 29, 13, 30, 15, 16, 17, 18, 31, 19, 32, 19, 34, 35 }, order { single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 4, top 7, bottom 11, below 23, 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 { { -20306, 10, -4 }, { 42498, 10, -4 }, { 22516, 10, -4 }, { 13946, 10, -4 }, { -14118, 10, -4 }, { 34616, 10, -4 }, { 37041, 10, -4 }, { 27761, 10, -4 }, { 36388, 10, -4 }, { 44197, 10, -4 }, { 30374, 10, -4 }, { 5329, 10, -4 }, { -9112, 10, -4 }, { -33216, 10, -4 }, { -27935, 10, -4 }, { -47023, 10, -4 }, { -36808, 10, -4 }, { -55583, 10, -4 }, { -50564, 10, -4 }, { 24384, 10, -4 }, { 47458, 10, -4 }, { 36049, 10, -4 }, { 29098, 10, -4 }, { 28802, 10, -4 }, { 35373, 10, -4 }, { 46258, 10, -4 }, { 42849, 10, -4 }, { 42365, 10, -4 }, { 54645, 10, -4 }, { 8307, 10, -4 }, { -51013, 10, -4 }, { -32995, 10, -4 }, { 44075, 10, -4 }, { -66305, 10, -4 }, { -57375, 10, -4 } }, y { { 9812, 10, -4 }, { 23961, 10, -4 }, { 25152, 10, -4 }, { 1909, 10, -4 }, { -2598, 10, -4 }, { -19689, 10, -4 }, { -5328, 10, -4 }, { 5323, 10, -4 }, { -20903, 10, -4 }, { -29328, 10, -4 }, { 18996, 10, -4 }, { 6221, 10, -4 }, { 3924, 10, -4 }, { 3166, 10, -4 }, { -3118, 10, -4 }, { 3489, 10, -4 }, { -9289, 10, -4 }, { -2695, 10, -4 }, { -9005, 10, -4 }, { -22729, 10, -4 }, { -2515, 10, -4 }, { -5244, 10, -4 }, { 6038, 10, -4 }, { -15128, 10, -4 }, { -31329, 10, -4 }, { -17348, 10, -4 }, { -28889, 10, -4 }, { -39652, 10, -4 }, { -26905, 10, -4 }, { 11894, 10, -4 }, { 8397, 10, -4 }, { -14247, 10, -4 }, { 32854, 10, -4 }, { -256, 10, -3 }, { -13761, 10, -4 } }, z { { 16263, 10, -4 }, { -688, 10, -4 }, { -11341, 10, -4 }, { -2006, 10, -4 }, { -5483, 10, -4 }, { 86, 10, -3 }, { -419, 10, -3 }, { 1711, 10, -4 }, { 16003, 10, -4 }, { -6203, 10, -4 }, { -4246, 10, -4 }, { 6502, 10, -4 }, { 4749, 10, -4 }, { 6966, 10, -4 }, { -4353, 10, -4 }, { 9504, 10, -4 }, { -13436, 10, -4 }, { 357, 10, -4 }, { -10971, 10, -4 }, { -1666, 10, -4 }, { -2141, 10, -4 }, { -15136, 10, -4 }, { 12575, 10, -4 }, { 21372, 10, -4 }, { 19209, 10, -4 }, { 19148, 10, -4 }, { -17062, 10, -4 }, { -304, 10, -3 }, { -3977, 10, -4 }, { 15517, 10, -4 }, { 18327, 10, -4 }, { -22318, 10, -4 }, { -4514, 10, -4 }, { 2135, 10, -4 }, { -17975, 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 "0422495E00000001" }, { 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 { 319057, 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 { 40738, 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 { "10062212 137 17917707998723981167", "10912923 1 17988648510348812321", "12107183 9 17839754663965127897", "12236239 1 18202568384004204760", "12553582 1 18117281359251475690", "12616971 3 18343306942455086675", "12788726 201 17489602159754079001", "13167823 11 18342739602760433923", "13533116 47 18342738528934084147", "13631057 29 17837770389106394359", "13675066 3 13398634961347975569", "13760787 5 18413389843663678817", "13955234 65 18410574024375980000", "1420 369 18130221562605635094", "15250474 111 18131057281980171063", "15848702 151 18259984885886763309", "17349148 13 18059858337682161423", "17818456 19 17843129103689836393", "17844677 252 18186801357772145437", "1813 80 18266748969978674862", "18186145 218 17312822680108507761", "18222031 100 18339641119101390802", "18335252 98 18190186870360178603", "18681886 176 16916510384225031916", "20281475 54 18201995551737080831", "20369508 70 17967808315469352498", "20645477 70 18334295366312328722", "21054139 6 18055064626135958838", "21065201 7 15984558740463303809", "22224240 67 18341321297986972648", "2255824 54 18408892845453848262", "22646028 1 18202281381615548227", "23081809 10 18060420227548611865", "23366157 5 17557687343025288721", "23557571 272 15410629050989443353", "23559900 14 18187930620369232224", "23596394 208 17530961354447320906", "23598291 2 18341342080568664048", "300161 21 18130784598674400849", "3004659 81 18273498961533347119", "312423 11 18339655455185097921", "3411729 13 15983958506172833952", "34797466 226 16515976947005408983", "351380 3 18340769230563209738", "474 4 18190465054838240596", "5104073 3 17632579370696952779", "5281201 14 17967810535513763997", "5374978 207 17203324515883986491", "559249 180 18057322791165360619", "573450 72 17775286041306212539", "59682541 52 17459727273840502199", "6025842 7 18409167753304205316", "633830 44 18040713658715582641", "67856867 119 18201714089656114224", "7164475 11 18341332197622673352", "7615 1 18130234774072555688", "7970288 3 18194682562542079774", "90127 26 17894347766111468525", "960060 61 17967542237765859558", "9841814 1 18114173100214627266" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37316, 10, -2 }, { 1228, 10, -2 }, { 244, 10, -2 }, { 131, 10, -2 }, { 564, 10, -2 }, { 7, 10, -2 }, { 28, 10, -2 }, { 451, 10, -2 }, { -103, 10, -2 }, { -504, 10, -2 }, { -42, 10, -2 }, { 38, 10, -2 }, { 9, 10, -2 }, { -184, 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 { 767651, 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 { 2157, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 66, 53, 29, 37, 56, 31, 43, 62, 51, 8, 67, 48, 63, 64, 41, 69, 45, 15, 54, 40, 30, 13, 6, 65, 10, 23, 50, 38, 32, 49, 71, 58, 70, 36, 57, 55, 52, 34, 59, 17, 21, 28, 7, 27, 60, 44, 16, 20, 68, 11, 61, 26, 19, 25, 18, 33, 5, 12, 39, 24, 9, 2, 46, 42, 47, 3, 4, 14, 35, 22 } } } } }, 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 { "21", "1 -0.08", "11 0.66", "12 0.47", "13 0.29", "14 0.04", "15 0.23", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "3 -0.57", "30 0.06", "31 0.15", "32 0.15", "33 0.5", "34 0.15", "35 0.15", "4 -0.7", "5 -0.57", "8 0.31" } }, { 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 { 5, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 2 3 11 anion", "3 6 9 10 hydrophobe", "5 1 5 13 14 15 rings", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 19, 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 1 } } }