PC-Compounds ::= { { id { id cid 98527 }, 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 }, element { br, o, o, n, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 13, 13, 13, 14, 14, 14 }, aid2 { 12, 7, 13, 10, 14, 8, 21, 22, 6, 7, 9, 8, 15, 16, 11, 17, 18, 10, 19, 12, 12, 20, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { 35303, 10, -4 }, { -16027, 10, -4 }, { 26493, 10, -4 }, { -41874, 10, -4 }, { -7502, 10, -4 }, { -2112, 10, -3 }, { -555, 10, -3 }, { -28885, 10, -4 }, { 3331, 10, -4 }, { 16118, 10, -4 }, { 7237, 10, -4 }, { 1807, 10, -3 }, { -19022, 10, -4 }, { 33427, 10, -4 }, { -20139, 10, -4 }, { -27013, 10, -4 }, { -23196, 10, -4 }, { -30065, 10, -4 }, { 1868, 10, -4 }, { 8646, 10, -4 }, { -4094, 10, -3 }, { -47309, 10, -4 }, { -1199, 10, -3 }, { -29131, 10, -4 }, { -18579, 10, -4 }, { 36707, 10, -4 }, { 27008, 10, -4 }, { 4224, 10, -3 } }, y { { -13547, 10, -4 }, { -19546, 10, -4 }, { 15578, 10, -4 }, { 17812, 10, -4 }, { 2679, 10, -4 }, { 7922, 10, -4 }, { -10834, 10, -4 }, { 12622, 10, -4 }, { 11464, 10, -4 }, { 6736, 10, -4 }, { -15561, 10, -4 }, { -6776, 10, -4 }, { -26009, 10, -4 }, { 17458, 10, -4 }, { 16295, 10, -4 }, { 457, 10, -4 }, { 20367, 10, -4 }, { 4313, 10, -4 }, { 22017, 10, -4 }, { -26114, 10, -4 }, { 25576, 10, -4 }, { 10706, 10, -4 }, { -34235, 10, -4 }, { -30125, 10, -4 }, { -19074, 10, -4 }, { 7923, 10, -4 }, { 22695, 10, -4 }, { 23633, 10, -4 } }, z { { -8059, 10, -4 }, { -908, 10, -4 }, { -1173, 10, -4 }, { -3936, 10, -4 }, { 1903, 10, -4 }, { 5068, 10, -4 }, { -955, 10, -4 }, { -7286, 10, -4 }, { 1809, 10, -4 }, { -1145, 10, -4 }, { -3907, 10, -4 }, { -4002, 10, -4 }, { 11446, 10, -4 }, { 11144, 10, -4 }, { 12123, 10, -4 }, { 10511, 10, -4 }, { -1256, 10, -3 }, { -14338, 10, -4 }, { 3993, 10, -4 }, { -6129, 10, -4 }, { 2603, 10, -4 }, { 948, 10, -4 }, { 1308, 10, -3 }, { 10803, 10, -4 }, { 19904, 10, -4 }, { 15395, 10, -4 }, { 18299, 10, -4 }, { 9202, 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 "000180DF00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 502737, 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 { 30446, 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 { "1 1 18118118066072128783", "10608611 8 18412544348812176800", "11680986 33 18342460339886858138", "12423570 1 17910118241428964170", "12532896 13 18334568041090856403", "12730499 353 17899414191539473469", "13140716 1 18413114956887472594", "13380535 21 18339657723112264428", "13380535 76 18412535522522358845", "14115302 16 18117014216506480126", "14648413 74 18413111667058438114", "14897335 6 18343012311476778388", "14911166 2 18268436732937627118", "14993402 34 18195815067917693350", "15219456 202 18342460374009200170", "15279308 100 18336551529659715148", "16945 1 18198072382432437166", "18186145 218 18339074874691730349", "18380122 1 18053674843206633298", "20511035 2 18413112779338995094", "20588541 1 18195257624144143494", "20715346 28 18342183314285263098", "21029758 11 18057042394277876996", "21501502 16 18411982498338708894", "21524375 3 18264773155972808439", "22182313 1 18271256022543181182", "2334 1 18268998742319635950", "23402539 116 17698159544024582086", "23402655 69 18052531081032304717", "23559900 14 18340779135649020142", "25 1 18193557762082385813", "2748010 2 18342186608493608742", "3071541 236 18188477081974722699", "81228 2 18043817695962791243" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27734, 10, -2 }, { 588, 10, -2 }, { 262, 10, -2 }, { 96, 10, -2 }, { 74, 10, -2 }, { 89, 10, -2 }, { 14, 10, -2 }, { -239, 10, -2 }, { -71, 10, -2 }, { 48, 10, -2 }, { 57, 10, -2 }, { -11, 10, -2 }, { 8, 10, -2 }, { 16, 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 { 549911, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1703, 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 { 2, 14, 17, 4, 16, 10, 15, 9, 13, 7, 12, 6, 5, 11, 1, 3, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.11", "10 0.08", "11 -0.15", "12 0.11", "13 0.28", "14 0.28", "19 0.15", "2 -0.36", "20 0.15", "21 0.36", "22 0.36", "3 -0.36", "4 -0.99", "5 -0.14", "6 0.14", "7 0.08", "8 0.27", "9 -0.15" } }, { 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 { 4, 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 { "6", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 5 7 9 10 11 12 rings" } } }, count { heavy-atom 14, 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 } } }