PC-Compounds ::= { { id { id cid 47129894 }, 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 { cl, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 19 }, aid2 { 18, 11, 14, 9, 10, 12, 11, 13, 15, 7, 8, 11, 20, 9, 21, 22, 10, 23, 24, 25, 26, 27, 28, 15, 29, 30, 14, 16, 17, 18, 31, 19, 32, 19, 33 }, order { single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 59477, 10, -4 }, { 15254, 10, -4 }, { -37592, 10, -4 }, { 10808, 10, -4 }, { -64505, 10, -4 }, { -10026, 10, -4 }, { -17434, 10, -4 }, { -15965, 10, -4 }, { -32564, 10, -4 }, { -31148, 10, -4 }, { 4969, 10, -4 }, { -52127, 10, -4 }, { 24559, 10, -4 }, { 28936, 10, -4 }, { -59017, 10, -4 }, { 3418, 10, -3 }, { 42561, 10, -4 }, { 47761, 10, -4 }, { 51875, 10, -4 }, { -12034, 10, -4 }, { -15182, 10, -4 }, { -1393, 10, -3 }, { -11416, 10, -4 }, { -13605, 10, -4 }, { -34932, 10, -4 }, { -37267, 10, -4 }, { -34863, 10, -4 }, { -33509, 10, -4 }, { -5533, 10, -3 }, { -55475, 10, -4 }, { 30922, 10, -4 }, { 45844, 10, -4 }, { 62445, 10, -4 } }, y { { -22665, 10, -4 }, { 20079, 10, -4 }, { 99, 10, -4 }, { -4479, 10, -4 }, { -18798, 10, -4 }, { 9237, 10, -4 }, { 64, 10, -3 }, { 6842, 10, -4 }, { 2828, 10, -4 }, { 8811, 10, -4 }, { 6995, 10, -4 }, { 1689, 10, -4 }, { -3062, 10, -4 }, { 9741, 10, -4 }, { -9756, 10, -4 }, { -13201, 10, -4 }, { 12746, 10, -4 }, { -10279, 10, -4 }, { 2533, 10, -4 }, { 19747, 10, -4 }, { -999, 10, -3 }, { 3086, 10, -4 }, { 13706, 10, -4 }, { -3326, 10, -4 }, { 13103, 10, -4 }, { -3885, 10, -4 }, { 6428, 10, -4 }, { 19358, 10, -4 }, { 11079, 10, -4 }, { 2179, 10, -4 }, { -23202, 10, -4 }, { 22726, 10, -4 }, { 4802, 10, -4 } }, z { { 3569, 10, -4 }, { -4653, 10, -4 }, { 3618, 10, -4 }, { 1859, 10, -4 }, { -6729, 10, -4 }, { -377, 10, -4 }, { -10738, 10, -4 }, { 13592, 10, -4 }, { -9917, 10, -4 }, { 13541, 10, -4 }, { -708, 10, -4 }, { 409, 10, -3 }, { 675, 10, -4 }, { -2846, 10, -4 }, { -1955, 10, -4 }, { 2677, 10, -4 }, { -4429, 10, -4 }, { 1119, 10, -4 }, { -2389, 10, -4 }, { -2934, 10, -4 }, { -9138, 10, -4 }, { -20842, 10, -4 }, { 2084, 10, -3 }, { 17011, 10, -4 }, { -12986, 10, -4 }, { -172, 10, -2 }, { 23583, 10, -4 }, { 11606, 10, -4 }, { -597, 10, -4 }, { 14536, 10, -4 }, { 5417, 10, -4 }, { -7166, 10, -4 }, { -36, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CF252600000001" }, { 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 { 265231, 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 { 30518, 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 { "10 15 15554439704493565682", "10366900 7 16805323279713668937", "106641 1 18131061654894467090", "10912923 1 18200887222156655985", "11089746 13 11963390781987231191", "12107183 9 17550962385805466051", "12166972 35 18410858780159623808", "12236239 1 18273500069672053465", "12555020 224 17967535679451097067", "12596602 18 18060419114128728915", "12616971 3 16486966323779293009", "12916748 109 16271932605646633480", "13533116 47 18412545431375959832", "13668630 136 18410293584238876670", "13862211 1 18261672567906488274", "14251740 57 17845663538691172958", "14251764 18 18272087210727017518", "14251764 75 13108956605808758410", "14386348 63 17240207633369329265", "15048467 5 9079115557498480155", "15183329 4 18041268891002981141", "15188451 53 17989200439326637011", "17834072 33 18413109485014604677", "17844677 252 18260553294464367948", "17857418 61 18413108381429659623", "17870717 6 16225773999611494891", "1813 80 18339375054551643844", "18222031 100 18260829280899732768", "19784866 240 18409732850546102207", "200 152 18410856560030426665", "20028762 73 18341611482514540894", "20526848 3 8286203868399469519", "20645477 70 18187364299193608738", "20871999 31 15574711361751574405", "21065198 48 18343309153783365728", "21267235 1 18411141295319825214", "21637258 2 18272362097139500087", "221357 26 17894345575277344693", "2215653 11 17168144537509774731", "2297311 6 16343717529211940272", "23402539 116 18339360768883787817", "23522609 53 18194997134140991541", "23536379 177 18408604751953873905", "23557571 272 16370721509188880268", "23559900 14 16443355311543889637", "2838139 119 8646503882004656339", "2871803 45 17531248331704282184", "29717793 49 17967252000739068149", "3004659 81 18040996224471574538", "34797466 226 15864367847539763982", "351380 3 18342735208681881615", "439807 62 18267584801265264623", "465052 167 18342178885852383854", "5104073 3 17560805476401959985", "559249 180 18342174437078505143", "5718773 13 18187921717324702978", "59682541 35 18340477972373107984", "59682541 52 16370991971616411762", "59755656 215 16732980903648130858", "7495541 125 17561080336612232161" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38179, 10, -2 }, { 1501, 10, -2 }, { 181, 10, -2 }, { 1, 10, 0 }, { 792, 10, -2 }, { 41, 10, -2 }, { 14, 10, -2 }, { 92, 10, -1 }, { -73, 10, -2 }, { -159, 10, -2 }, { -11, 10, -2 }, { 89, 10, -2 }, { -13, 10, -2 }, { -124, 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 { 791509, 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 { 219, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 27, 13, 34, 37, 24, 11, 40, 36, 20, 7, 6, 39, 35, 25, 14, 10, 12, 9, 8, 41, 33, 44, 16, 19, 29, 32, 26, 31, 42, 18, 4, 2, 28, 21, 3, 43, 30, 22, 38, 23, 5, 15 } } } } }, 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 { "20", "1 -0.18", "10 0.27", "11 0.2", "12 0.47", "13 0.23", "14 0.04", "15 0.36", "16 -0.15", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.08", "3 -0.81", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "5 -0.56", "6 0.18", "9 0.27" } }, { 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 { 32, 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 3 cation", "1 4 acceptor", "1 5 acceptor", "5 2 4 11 13 14 rings", "6 13 14 16 17 18 19 rings", "6 3 6 7 8 9 10 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 } } }