PC-Compounds ::= { { id { id cid 179344 }, 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 }, element { o, o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 6, 21, 17, 21, 10, 11, 17, 17, 34, 35, 7, 8, 23, 9, 24, 25, 10, 12, 11, 13, 14, 15, 16, 26, 19, 27, 18, 28, 20, 29, 18, 30, 31, 20, 32, 33, 22, 36, 37, 38 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 23, parity clockwise, 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, 36, 37, 38 }, conformers { { x { { 8973, 10, -4 }, { -11729, 10, -4 }, { 31663, 10, -4 }, { -3905, 10, -4 }, { 9731, 10, -4 }, { 7876, 10, -4 }, { -6308, 10, -4 }, { 12247, 10, -4 }, { -17497, 10, -4 }, { 6344, 10, -4 }, { -16387, 10, -4 }, { 22365, 10, -4 }, { -30343, 10, -4 }, { 10692, 10, -4 }, { -28264, 10, -4 }, { 26594, 10, -4 }, { -2788, 10, -4 }, { 20757, 10, -4 }, { -41863, 10, -4 }, { -40814, 10, -4 }, { 21513, 10, -4 }, { 21145, 10, -4 }, { 14345, 10, -4 }, { -9089, 10, -4 }, { -6198, 10, -4 }, { 27044, 10, -4 }, { -31387, 10, -4 }, { 6155, 10, -4 }, { -27931, 10, -4 }, { 34431, 10, -4 }, { 2401, 10, -3 }, { -51566, 10, -4 }, { -49695, 10, -4 }, { 1134, 10, -3 }, { 17913, 10, -4 }, { 18122, 10, -4 }, { 14241, 10, -4 }, { 31123, 10, -4 } }, y { { -14857, 10, -4 }, { -17827, 10, -4 }, { -11981, 10, -4 }, { -1298, 10, -4 }, { -10964, 10, -4 }, { -1409, 10, -4 }, { 1748, 10, -4 }, { 8246, 10, -4 }, { 2224, 10, -4 }, { 8097, 10, -4 }, { 386, 10, -4 }, { 17581, 10, -4 }, { 4263, 10, -4 }, { 1723, 10, -3 }, { 635, 10, -4 }, { 26612, 10, -4 }, { -10267, 10, -4 }, { 26437, 10, -4 }, { 4426, 10, -4 }, { 2594, 10, -4 }, { -18806, 10, -4 }, { -33071, 10, -4 }, { -504, 10, -4 }, { -5846, 10, -4 }, { 11484, 10, -4 }, { 17875, 10, -4 }, { 5655, 10, -4 }, { 17351, 10, -4 }, { -204, 10, -4 }, { 33778, 10, -4 }, { 33478, 10, -4 }, { 5994, 10, -4 }, { 2817, 10, -4 }, { -17258, 10, -4 }, { -6132, 10, -4 }, { -39536, 10, -4 }, { -34101, 10, -4 }, { -36067, 10, -4 } }, z { { -12812, 10, -4 }, { 24091, 10, -4 }, { -9555, 10, -4 }, { 9247, 10, -4 }, { 26078, 10, -4 }, { -17391, 10, -4 }, { -21991, 10, -4 }, { -6758, 10, -4 }, { -11761, 10, -4 }, { 5954, 10, -4 }, { 2205, 10, -4 }, { -9517, 10, -4 }, { -17364, 10, -4 }, { 15723, 10, -4 }, { 9885, 10, -4 }, { 231, 10, -4 }, { 20175, 10, -4 }, { 12852, 10, -4 }, { -9563, 10, -4 }, { 4108, 10, -4 }, { -921, 10, -3 }, { -463, 10, -3 }, { -26229, 10, -4 }, { -29432, 10, -4 }, { -2709, 10, -3 }, { -19328, 10, -4 }, { -28115, 10, -4 }, { 25608, 10, -4 }, { 20728, 10, -4 }, { -2041, 10, -4 }, { 20454, 10, -4 }, { -14169, 10, -4 }, { 10353, 10, -4 }, { 33875, 10, -4 }, { 22566, 10, -4 }, { -12905, 10, -4 }, { 378, 10, -3 }, { -1301, 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 "0002BC9000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1012792, 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 { 30468, 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 { "10863032 1 18129664239269829287", "11578080 2 17685543996309505065", "11582403 64 17686573165005241781", "12035759 4 16271110187855087173", "12592029 89 18059011812333498248", "13004483 165 17624132698374824719", "13009979 54 15552794766157149974", "13132413 78 15912748506202346578", "13134695 92 18199744752318654876", "13911987 19 18194715659976022142", "14142880 1 10338265604823420873", "14181834 199 16988550278132507741", "14713325 29 15897817512086690505", "14817 1 16176449641469453730", "15852999 172 18115594888238175289", "16945 1 18410296874030338212", "17876694 64 16987446299849559658", "1813 80 18056181484752027938", "19765921 60 17130141137882447844", "20473742 2 18412822477956376414", "21330990 113 17334498696845976254", "22112679 90 16485597363056530040", "22149856 69 16806154434661569613", "232386 152 15554154900969623245", "23419403 2 18118996730239074834", "23526113 38 17896325718346065894", "23557571 272 17895481444341006857", "2748010 2 15866567880191602189", "394222 165 17703511098649309200", "404807 14 15582015190548277282", "427121 178 18040718103975228505", "513532 50 17969478465131479351", "57527585 103 15005608291837316003", "5845 1 17197175896643388564", "81228 2 17261888650075945414", "84936 31 18046312367186171771" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42518, 10, -2 }, { 526, 10, -2 }, { 27, 10, -1 }, { 238, 10, -2 }, { 508, 10, -2 }, { 65, 10, -2 }, { 106, 10, -2 }, { -98, 10, -2 }, { -13, 10, -1 }, { -398, 10, -2 }, { 29, 10, -2 }, { 44, 10, -2 }, { 53, 10, -2 }, { 39, 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 { 929273, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2257, 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, 20, 10, 6, 28, 12, 27, 18, 7, 30, 5, 3, 8, 25, 17, 2, 26, 4, 21, 14, 24, 11, 13, 9, 19, 16, 23, 31, 22, 29, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.43", "10 0.12", "11 0.12", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.69", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.66", "22 0.06", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.37", "4 -0.29", "5 -0.8", "6 0.42", "7 0.14", "8 -0.14", "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 { 36, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 8 10 12 14 16 18 rings", "6 9 11 13 15 19 20 rings", "7 4 6 7 8 9 10 11 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }