PC-Compounds ::= { { id { id cid 58708464 }, 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, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 23 }, aid2 { 9, 15, 14, 23, 9, 16, 22, 6, 8, 12, 10, 13, 8, 9, 11, 24, 11, 25, 26, 17, 27, 14, 28, 17, 16, 18, 19, 22, 20, 29, 21, 30, 21, 31, 32, 33, 34, 35 }, order { single, single, single, single, double, single, triple, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, 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 }, conformers { { x { { 31944, 10, -4 }, { -56728, 10, -4 }, { 26715, 10, -4 }, { -55812, 10, -4 }, { -15891, 10, -4 }, { -20411, 10, -4 }, { 7117, 10, -4 }, { -2093, 10, -4 }, { 21261, 10, -4 }, { -10999, 10, -4 }, { 2673, 10, -4 }, { -25303, 10, -4 }, { -34208, 10, -4 }, { -43419, 10, -4 }, { 45259, 10, -4 }, { 40477, 10, -4 }, { -38975, 10, -4 }, { 58949, 10, -4 }, { 49746, 10, -4 }, { 6791, 10, -3 }, { 6339, 10, -3 }, { -48271, 10, -4 }, { -63329, 10, -4 }, { 1365, 10, -4 }, { -14255, 10, -4 }, { 9297, 10, -4 }, { -21888, 10, -4 }, { -37831, 10, -4 }, { 6255, 10, -3 }, { 46325, 10, -4 }, { 7855, 10, -3 }, { 70507, 10, -4 }, { -73916, 10, -4 }, { -62494, 10, -4 }, { -59159, 10, -4 } }, y { { 16291, 10, -4 }, { 6752, 10, -4 }, { -8196, 10, -4 }, { -28865, 10, -4 }, { -158, 10, -3 }, { 11731, 10, -4 }, { 6313, 10, -4 }, { -4121, 10, -4 }, { 3533, 10, -4 }, { 22109, 10, -4 }, { 19403, 10, -4 }, { -11958, 10, -4 }, { 14271, 10, -4 }, { 3838, 10, -4 }, { 5413, 10, -4 }, { -7278, 10, -4 }, { -9252, 10, -4 }, { 7931, 10, -4 }, { -17805, 10, -4 }, { -2663, 10, -4 }, { -15371, 10, -4 }, { -20082, 10, -4 }, { 9586, 10, -4 }, { -14368, 10, -4 }, { 32407, 10, -4 }, { 27935, 10, -4 }, { -22227, 10, -4 }, { 2446, 10, -3 }, { 17827, 10, -4 }, { -27773, 10, -4 }, { -929, 10, -4 }, { -23488, 10, -4 }, { 11323, 10, -4 }, { 1157, 10, -4 }, { 18615, 10, -4 } }, z { { -3622, 10, -4 }, { 2563, 10, -4 }, { 2568, 10, -4 }, { -1541, 10, -4 }, { 634, 10, -4 }, { 2272, 10, -4 }, { 991, 10, -4 }, { 11, 10, -4 }, { 338, 10, -4 }, { 3241, 10, -4 }, { 2602, 10, -4 }, { -335, 10, -4 }, { 2894, 10, -4 }, { 1914, 10, -4 }, { -2314, 10, -4 }, { 1084, 10, -4 }, { 303, 10, -4 }, { -4161, 10, -4 }, { 2683, 10, -4 }, { -2518, 10, -4 }, { 86, 10, -3 }, { -715, 10, -4 }, { -975, 10, -3 }, { -1284, 10, -4 }, { 4562, 10, -4 }, { 3702, 10, -4 }, { -1597, 10, -4 }, { 416, 10, -3 }, { -6798, 10, -4 }, { 5321, 10, -4 }, { -3902, 10, -4 }, { 2096, 10, -4 }, { -7636, 10, -4 }, { -1668, 10, -3 }, { -14323, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037FD1F000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 723636, 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 { 35621, 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 18268147751128430299", "10595046 47 18408608067700144908", "10622 236 16767306798355120127", "10835480 77 18337666516071132284", "10968037 39 18408888438137011516", "11045515 52 18114180817633386164", "11315181 36 18343868826634386369", "11524674 6 16630525141870701855", "11963148 33 18342453747150204054", "12107183 9 17545039304325014784", "12166972 35 17968099754554068164", "12236239 1 18334015003837454460", "12516196 113 18272369784835671424", "12916748 109 8574713520293204496", "13167823 11 18410292506375749322", "13288520 33 18412827993079538409", "13533116 47 18335981970416471490", "13862211 1 18341895237801757559", "14251752 14 18113894923113533525", "14251764 18 18343306963956283897", "14461889 52 18339918338202978482", "15183329 4 18335136470905485323", "15196674 1 18411138073550884745", "15927050 60 17552916643761110004", "17492 89 18123467452472283251", "17857418 61 18409730647285921002", "18006028 8 18060134323532678537", "18681886 176 18411417350121570480", "200 152 18411982459974101600", "20028762 73 18411135802147051922", "21130935 74 18272652334008192106", "21236236 1 18270681953030856313", "21267235 1 18410863186858924811", "22950370 63 18411703200815374344", "23035841 295 18410576162779089161", "23402539 116 18411979169728290767", "23522609 53 18123504723355063496", "23559900 14 18340198687028377777", "23576562 1 17895185663240015813", "29717793 49 18413110537687729020", "3004659 81 18260264157587312560", "335352 9 18411979153450748541", "34797466 226 17489592264819744060", "350125 39 18411138026507061760", "3545911 37 18409450267563001916", "397830 11 16056016087131238738", "4015057 19 17968947520731528641", "4073 2 17968103061821148426", "4214541 1 18410576154337139768", "4325135 7 18335424552486208084", "439807 62 18335424629600888587", "4463277 17 18409449180603953672", "465052 167 18202288026415291142", "5104073 3 18202286934976646777", "559249 180 18410854369824062895", "59682541 35 18201428230340305330", "59755656 215 18339080384929088326", "59755656 520 16370728132160144235", "67856867 119 18336550520706904132", "7495541 125 18060698407942768904", "999808 66 17895769490792170299" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46135, 10, -2 }, { 1734, 10, -2 }, { 228, 10, -2 }, { 7, 10, -1 }, { 609, 10, -2 }, { 6, 10, -1 }, { 5, 10, -2 }, { 627, 10, -2 }, { 221, 10, -2 }, { -172, 10, -2 }, { -6, 10, -2 }, { -16, 10, -2 }, { -9, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1026203, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2472, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.08", "15 0.04", "16 0.23", "17 0.07", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.48", "23 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "4 -0.56", "7 0.05", "8 -0.15", "9 0.33" } }, { 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 { 2, 10, 0 } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 1 3 9 15 16 rings", "6 15 16 18 19 20 21 rings", "6 5 6 12 13 14 17 rings", "6 5 6 7 8 10 11 rings" } } }, count { heavy-atom 23, 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 } } }