PC-Compounds ::= { { id { id cid 61070386 }, 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, o, o, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 12, 15, 13, 33, 13, 12, 14, 6, 7, 10, 11, 8, 21, 22, 9, 23, 24, 9, 25, 26, 27, 28, 12, 29, 30, 13, 31, 32, 15, 16, 17, 18, 34, 19, 35, 19, 20, 36, 37, 38, 39 }, order { single, single, single, single, double, double, single, single, single, single, single, 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, 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 { { -7755, 10, -4 }, { 18439, 10, -4 }, { 3481, 10, -3 }, { -7143, 10, -4 }, { 23028, 10, -4 }, { 18901, 10, -4 }, { 38012, 10, -4 }, { 31871, 10, -4 }, { 40631, 10, -4 }, { 1479, 10, -3 }, { 20962, 10, -4 }, { 177, 10, -4 }, { 25768, 10, -4 }, { -20143, 10, -4 }, { -2244, 10, -3 }, { -30897, 10, -4 }, { -35084, 10, -4 }, { -43511, 10, -4 }, { -45554, 10, -4 }, { -54861, 10, -4 }, { 12666, 10, -4 }, { 13446, 10, -4 }, { 44404, 10, -4 }, { 40728, 10, -4 }, { 36406, 10, -4 }, { 30313, 10, -4 }, { 37462, 10, -4 }, { 51195, 10, -4 }, { 18579, 10, -4 }, { 15826, 10, -4 }, { 26694, 10, -4 }, { 10474, 10, -4 }, { 21278, 10, -4 }, { -29273, 10, -4 }, { -3675, 10, -3 }, { -55373, 10, -4 }, { -55306, 10, -4 }, { -53752, 10, -4 }, { -64414, 10, -4 } }, y { { -15724, 10, -4 }, { -28921, 10, -4 }, { -21868, 10, -4 }, { 8997, 10, -4 }, { 4527, 10, -4 }, { 18674, 10, -4 }, { 5678, 10, -4 }, { 26594, 10, -4 }, { 20606, 10, -4 }, { 394, 10, -4 }, { -5816, 10, -4 }, { -782, 10, -4 }, { -19395, 10, -4 }, { 4555, 10, -4 }, { -8795, 10, -4 }, { 12198, 10, -4 }, { -14746, 10, -4 }, { 6339, 10, -4 }, { -696, 10, -3 }, { 14444, 10, -4 }, { 23823, 10, -4 }, { 18678, 10, -4 }, { 1852, 10, -4 }, { 421, 10, -4 }, { 25011, 10, -4 }, { 37336, 10, -4 }, { 24149, 10, -4 }, { 23106, 10, -4 }, { -8898, 10, -4 }, { 796, 10, -3 }, { -3012, 10, -4 }, { -635, 10, -3 }, { -37972, 10, -4 }, { 22584, 10, -4 }, { -25125, 10, -4 }, { -11501, 10, -4 }, { 13592, 10, -4 }, { 25014, 10, -4 }, { 11087, 10, -4 } }, z { { -11518, 10, -4 }, { 13233, 10, -4 }, { -921, 10, -4 }, { -4188, 10, -4 }, { -19, 10, -4 }, { 471, 10, -3 }, { -3636, 10, -4 }, { 5833, 10, -4 }, { -501, 10, -3 }, { -12297, 10, -4 }, { 11115, 10, -4 }, { -899, 10, -3 }, { 6914, 10, -4 }, { -2257, 10, -4 }, { -5719, 10, -4 }, { 2769, 10, -4 }, { -4334, 10, -4 }, { 4173, 10, -4 }, { 662, 10, -4 }, { 9482, 10, -4 }, { -2691, 10, -4 }, { 14207, 10, -4 }, { 4422, 10, -4 }, { -12849, 10, -4 }, { 1569, 10, -3 }, { 4482, 10, -4 }, { -14889, 10, -4 }, { -3684, 10, -4 }, { -16718, 10, -4 }, { -20197, 10, -4 }, { 20045, 10, -4 }, { 14237, 10, -4 }, { 10735, 10, -4 }, { 5525, 10, -4 }, { -7051, 10, -4 }, { 1783, 10, -4 }, { 20385, 10, -4 }, { 6829, 10, -4 }, { 5305, 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 "03A3DC3200000001" }, { 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 { 470664, 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 { 3565, 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 { "10064457 181 18115593780532537674", "10366900 7 18188208813769512353", "10616163 171 18269274736813004319", "10759866 29 18413394245451620224", "12107183 9 17979920406637892337", "12251169 10 18340764841100793375", "12403260 363 18127964227285733789", "12507560 40 18041276565471625685", "12553582 1 18120359970192142738", "12596602 18 18340784701725903299", "12633257 1 18262227824972251923", "12644460 14 18410580565136378888", "12670546 56 18409726262335256575", "12788726 201 17560250119787811433", "12892183 10 18261681449845718939", "13140716 1 18411422782949433031", "13167823 11 18411981360546967199", "13533116 47 18335697235501690611", "13583140 156 18334289903525164101", "13675066 3 17748829592677077749", "13760787 19 18341614840871984925", "13785724 45 17550115762211514503", "13878862 14 18192409928057858829", "14178342 30 18042968872627549291", "14223421 5 18261384555245312823", "14252887 29 16805603668005436444", "14289901 80 18411696625542093785", "14739800 52 17774142617811860496", "14787075 74 17546719812815671895", "14790565 3 18119255214251439452", "14955137 171 18270678650490935010", "15142526 21 18123183782102860968", "15196674 1 18201442518789611309", "15238133 3 17345757374076315817", "15375462 189 18189047595466272658", "15527383 91 18187645752410600850", "1813 80 16443351961891152015", "19050596 39 18409725179402254065", "19784866 9 18412820309536280448", "201361 129 18410570721424744548", "20233049 118 17275385421669000616", "20645477 70 18410848846031858007", "20715895 44 17911239417484451737", "21065198 48 18412262852771956407", "21421861 104 18188484671229589680", "21503847 285 18342462547278671140", "2255824 54 18260548922577654190", "22854114 111 18408881867011134956", "23493267 7 17917435379415816895", "23503953 91 18341884165481329859", "23558518 356 17764581415020497036", "23559900 14 17775015531006508095", "2637199 183 18341620364490000102", "268830 7 18342172255087568821", "3052486 1 14996865327712864498", "31174 14 18262231119243264014", "458136 41 18113898295200736022", "474 4 18116432742132608324", "5104073 3 18411426103154078995", "633830 44 18268710687627335492", "6442390 28 18118124895086116074", "7097593 13 18193266408370145067", "7364860 26 18411696582814174638", "8272917 22 18409733941304264922", "9999458 23 18335425698926263996" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39872, 10, -2 }, { 97, 10, -1 }, { 267, 10, -2 }, { 11, 10, -1 }, { 789, 10, -2 }, { 44, 10, -2 }, { 4, 10, -2 }, { -362, 10, -2 }, { 167, 10, -2 }, { -23, 10, -1 }, { 7, 10, -1 }, { -27, 10, -2 }, { 33, 10, -2 }, { -125, 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 { 846739, 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 { 2252, 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, 10, 15, 32, 36, 20, 18, 9, 21, 30, 19, 28, 6, 34, 25, 12, 26, 23, 31, 27, 3, 4, 33, 16, 35, 8, 7, 13, 2, 17, 29, 24, 22, 11, 5, 14 } } } } }, 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 { "19", "1 -0.08", "10 0.18", "11 0.06", "12 0.2", "13 0.66", "14 0.23", "15 0.04", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.65", "20 0.14", "3 -0.57", "33 0.5", "34 0.15", "35 0.15", "36 0.15", "4 -0.57" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 13 anion", "5 1 4 12 14 15 rings", "5 5 6 7 8 9 rings", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 20, 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 2 } } }