PC-Compounds ::= { { id { id cid 2869196 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 14, 31, 14, 19, 8, 12, 26, 19, 32, 33, 7, 8, 9, 20, 10, 11, 21, 14, 22, 13, 23, 24, 12, 15, 13, 25, 16, 27, 17, 28, 18, 19, 18, 29, 30 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 20, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 10, bottom 11, below 21, parity any, type tetrahedral }, tetrahedral { center 8, above 4, top 6, bottom 14, below 22, 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 }, conformers { { x { { -34969, 10, -4 }, { -19217, 10, -4 }, { 30132, 10, -4 }, { -1038, 10, -4 }, { 27646, 10, -4 }, { -20491, 10, -4 }, { -11218, 10, -4 }, { -14181, 10, -4 }, { -24471, 10, -4 }, { 3533, 10, -4 }, { -16252, 10, -4 }, { 7904, 10, -4 }, { -23421, 10, -4 }, { -22721, 10, -4 }, { 12994, 10, -4 }, { 21586, 10, -4 }, { 26565, 10, -4 }, { 30852, 10, -4 }, { 26767, 10, -4 }, { -29693, 10, -4 }, { -12984, 10, -4 }, { -13105, 10, -4 }, { -17739, 10, -4 }, { -34695, 10, -4 }, { -1414, 10, -3 }, { 2615, 10, -4 }, { -27721, 10, -4 }, { 981, 10, -3 }, { 33764, 10, -4 }, { 41452, 10, -4 }, { -40733, 10, -4 }, { 249, 10, -2 }, { 3109, 10, -3 } }, y { { -19246, 10, -4 }, { -28863, 10, -4 }, { -2311, 10, -3 }, { -10022, 10, -4 }, { -18566, 10, -4 }, { 4866, 10, -4 }, { 16911, 10, -4 }, { -8469, 10, -4 }, { 6331, 10, -4 }, { 13799, 10, -4 }, { 26866, 10, -4 }, { 631, 10, -4 }, { 21074, 10, -4 }, { -19974, 10, -4 }, { 24148, 10, -4 }, { -1687, 10, -4 }, { 21607, 10, -4 }, { 8707, 10, -4 }, { -15004, 10, -4 }, { 6231, 10, -4 }, { 20451, 10, -4 }, { -9062, 10, -4 }, { 1072, 10, -4 }, { 2797, 10, -4 }, { 37461, 10, -4 }, { -19387, 10, -4 }, { 2634, 10, -3 }, { 3431, 10, -3 }, { 29704, 10, -4 }, { 6853, 10, -4 }, { -26714, 10, -4 }, { -12256, 10, -4 }, { -27704, 10, -4 } }, z { { -8751, 10, -4 }, { 4627, 10, -4 }, { -5725, 10, -4 }, { -1388, 10, -4 }, { 1637, 10, -3 }, { -3362, 10, -4 }, { -63, 10, -2 }, { -7271, 10, -4 }, { 11459, 10, -4 }, { -4624, 10, -4 }, { 3804, 10, -4 }, { -2121, 10, -4 }, { 13487, 10, -4 }, { -2991, 10, -4 }, { -5646, 10, -4 }, { 11, 10, -4 }, { -3746, 10, -4 }, { -826, 10, -4 }, { 2993, 10, -4 }, { -9269, 10, -4 }, { -16529, 10, -4 }, { -18182, 10, -4 }, { 18305, 10, -4 }, { 1312, 10, -3 }, { 3387, 10, -4 }, { -113, 10, -4 }, { 21881, 10, -4 }, { -7844, 10, -4 }, { -448, 10, -3 }, { 722, 10, -4 }, { -606, 10, -3 }, { 23833, 10, -4 }, { 19121, 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 "002BC7CC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 622815, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5103, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10967382 1 18050004690414613822", "12251169 10 18340209579091469640", "12553582 1 18337396036030604230", "13140716 1 18338232644431494106", "13172582 1 18123472674487630080", "14178342 30 18411411839304457648", "1420 336 18336826390276221402", "14223421 5 18412261778692515828", "14251757 17 17679829766092844703", "14617773 55 18272368698208802437", "14787075 74 17114101621254533900", "14790565 3 17619648886442709844", "15001771 113 18338234980777820797", "15099037 8 18411411821607045291", "15309172 13 17834960771666548024", "15420108 30 16976453206976331265", "15442244 35 18339645538290071670", "16945 1 18196373619581958428", "18981168 100 14404901452910224704", "19591789 44 17187854116645874047", "20442098 301 18412831278418212128", "20510252 161 17982457306196673368", "21501502 16 18411984658844259420", "21731228 192 17983589506909755553", "22445834 79 18336273391751546848", "23184049 29 18410005529282233926", "2334 1 18409165515315033606", "23388829 49 18196093471871481013", "23419403 2 16178386190604718797", "23559900 14 18342444955092568212", "23566358 27 18264231217036244596", "2748010 2 16969139238068415236", "34934 24 18054784259050028167", "352729 6 18270966726584083085", "394222 165 16956737245218968240", "427121 178 16410188453777845371", "43471831 8 18192146216959927468", "465052 167 17826543001466642057", "58807428 26 17691686693011631395", "589210 1 18411425015936528220", "6992083 37 18266178322953079576", "7097593 13 18337111151145214426", "7364860 26 18340484577610679014", "74978 22 18338798905709806940", "7832392 63 18340776953051174756", "81228 2 18339068307496817523" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36344, 10, -2 }, { 519, 10, -2 }, { 346, 10, -2 }, { 106, 10, -2 }, { 134, 10, -2 }, { 47, 10, -2 }, { -32, 10, -2 }, { 168, 10, -2 }, { -48, 10, -2 }, { -61, 10, -2 }, { -13, 10, -2 }, { -21, 10, -2 }, { 3, 10, -2 }, { -127, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 801542, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1942, 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 "2012.02.08" }, value ivec { 1, 4, 19, 10, 14, 12, 9, 2, 16, 11, 5, 7, 20, 3, 18, 15, 6, 8, 13, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.65", "10 -0.14", "11 -0.29", "12 0.1", "13 -0.29", "14 0.66", "15 -0.15", "16 0.09", "17 -0.15", "18 -0.15", "19 0.54", "2 -0.57", "25 0.15", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.5", "32 0.37", "33 0.37", "4 -0.87", "5 -0.8", "7 0.28", "8 0.43", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 26, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "3 1 2 14 anion", "5 6 7 9 11 13 rings", "6 10 12 15 16 17 18 rings", "6 4 6 7 8 10 12 rings" } } }, count { heavy-atom 19, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }