PC-Compound ::= { id { id cid 2839346 }, 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 }, element { s, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 16, 19, 19, 21, 21, 22 }, aid2 { 15, 22, 13, 33, 34, 17, 18, 20, 7, 8, 10, 23, 9, 15, 24, 11, 25, 26, 13, 17, 18, 14, 16, 12, 27, 28, 16, 29, 30, 14, 20, 19, 31, 21, 32, 22, 35, 36 }, order { single, single, single, single, single, triple, triple, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 10, below 23, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 15, below 24, 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, 34, 35, 36 }, conformers { { x { { -32999, 10, -4 }, { 10532, 10, -4 }, { 3181, 10, -4 }, { -24501, 10, -4 }, { 36814, 10, -4 }, { 4923, 10, -4 }, { -7784, 10, -4 }, { 1446, 10, -4 }, { -3717, 10, -4 }, { 14995, 10, -4 }, { 14041, 10, -4 }, { 2116, 10, -3 }, { 8475, 10, -4 }, { 16679, 10, -4 }, { -17636, 10, -4 }, { 22051, 10, -4 }, { 16, 10, -3 }, { -15388, 10, -4 }, { -15703, 10, -4 }, { 2781, 10, -3 }, { -27197, 10, -4 }, { -37343, 10, -4 }, { 10026, 10, -4 }, { -13096, 10, -4 }, { -5311, 10, -4 }, { -3726, 10, -4 }, { 11514, 10, -4 }, { 20736, 10, -4 }, { 15928, 10, -4 }, { 3126, 10, -3 }, { 29095, 10, -4 }, { -6688, 10, -4 }, { 18381, 10, -4 }, { 4647, 10, -4 }, { -27987, 10, -4 }, { -471, 10, -2 } }, y { { -11088, 10, -4 }, { 28591, 10, -4 }, { 26748, 10, -4 }, { 27721, 10, -4 }, { 8795, 10, -4 }, { -8554, 10, -4 }, { 44, 10, -4 }, { -23026, 10, -4 }, { 14915, 10, -4 }, { -7681, 10, -4 }, { -31524, 10, -4 }, { -31986, 10, -4 }, { 16077, 10, -4 }, { 5511, 10, -4 }, { -6359, 10, -4 }, { -18579, 10, -4 }, { 21566, 10, -4 }, { 22105, 10, -4 }, { -8913, 10, -4 }, { 7327, 10, -4 }, { -14965, 10, -4 }, { -16724, 10, -4 }, { -4151, 10, -4 }, { 31, 10, -3 }, { -27767, 10, -4 }, { -22948, 10, -4 }, { -41692, 10, -4 }, { -27337, 10, -4 }, { -38871, 10, -4 }, { -35987, 10, -4 }, { -1818, 10, -3 }, { -6638, 10, -4 }, { 3029, 10, -3 }, { 36361, 10, -4 }, { -1787, 10, -3 }, { -21044, 10, -4 } }, z { { 4498, 10, -4 }, { -9299, 10, -4 }, { 28247, 10, -4 }, { -4628, 10, -4 }, { -22289, 10, -4 }, { 11404, 10, -4 }, { 8779, 10, -4 }, { 15547, 10, -4 }, { 5571, 10, -4 }, { 51, 10, -4 }, { 16533, 10, -4 }, { 3054, 10, -4 }, { -3813, 10, -4 }, { -6263, 10, -4 }, { -1107, 10, -4 }, { -3646, 10, -4 }, { 18316, 10, -4 }, { -154, 10, -4 }, { -14374, 10, -4 }, { -15122, 10, -4 }, { -20227, 10, -4 }, { -11077, 10, -4 }, { 20118, 10, -4 }, { 18451, 10, -4 }, { 834, 10, -3 }, { 25215, 10, -4 }, { 19744, 10, -4 }, { 24153, 10, -4 }, { -3691, 10, -4 }, { 4505, 10, -4 }, { -1191, 10, -3 }, { -19891, 10, -4 }, { -15455, 10, -4 }, { -6574, 10, -4 }, { -30622, 10, -4 }, { -12794, 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 "002B533200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 409206, 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 { 40614, 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 { "10165383 225 17678754542389225223", "10756046 5 18262805034121617719", "10764073 3 16242008215639037705", "107951 10 16246401898452605412", "10863032 1 17897464812529624253", "11578080 2 17758074204470190420", "12035758 1 17472428019702946058", "13149001 5 17763193835503840102", "14617773 55 18267882596230677626", "14787075 74 17914897771584174640", "14817 1 16320148445266643682", "16945 1 18263370333364055732", "18981168 100 11892179648809796365", "20600515 1 18195246848382570680", "21285901 2 16320900807441684014", "21731516 1 18272921735425521839", "22112679 90 18131073692875693531", "22149856 69 12397401987385638399", "229495 10 17971497129488318497", "2334 1 18189640283767528320", "23419403 2 16533897796378490482", "23557571 272 18058156233695571610", "23559900 14 17555713431991043090", "238 59 17828743360288510135", "3060560 45 17611159930446426631", "3323516 105 17906459071159107431", "34934 24 17683810908613042498", "5845 1 10502562457570849917", "6992083 37 17401209967375959810", "81228 2 17471266488769157451", "90525 40 16822770038091485250" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43668, 10, -2 }, { 455, 10, -2 }, { 395, 10, -2 }, { 212, 10, -2 }, { 206, 10, -2 }, { 9, 10, -2 }, { -33, 10, -2 }, { -168, 10, -2 }, { 309, 10, -2 }, { -104, 10, -2 }, { -155, 10, -2 }, { -61, 10, -2 }, { 49, 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 { 933295, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2419, 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, 12, 10, 8, 11, 3, 4, 9, 2, 7, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "26", "1 -0.08", "10 -0.14", "12 0.14", "13 -0.04", "14 0.06", "15 -0.14", "16 -0.29", "17 0.36", "18 0.36", "19 -0.15", "2 -0.9", "20 0.49", "21 -0.15", "22 -0.11", "3 -0.56", "31 0.15", "32 0.15", "33 0.4", "34 0.4", "35 0.15", "36 0.15", "4 -0.56", "5 -0.56", "6 0.14", "7 0.18", "9 0.54" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 2 cation", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 15 19 21 22 rings", "6 6 7 9 10 13 14 rings", "6 6 8 10 11 12 16 rings" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }