PC-Compounds ::= { { id { id cid 6918236 }, 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 }, element { p, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16 }, aid2 { 4, 5, 6, 15, 16, 17, 29, 30, 9, 10, 12, 13, 14, 28, 11, 18, 19, 13, 16, 14, 20, 21, 15, 22, 23, 17, 24, 25, 26, 27, 17 }, order { single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, 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, 29, 30 }, conformers { { x { { 37126, 10, -4 }, { -1291, 10, -4 }, { -30385, 10, -4 }, { 42497, 10, -4 }, { 36904, 10, -4 }, { 44049, 10, -4 }, { -2321, 10, -4 }, { -33248, 10, -4 }, { -5971, 10, -4 }, { -10668, 10, -4 }, { -20744, 10, -4 }, { 11704, 10, -4 }, { -23701, 10, -4 }, { -30802, 10, -4 }, { 19546, 10, -4 }, { -9306, 10, -4 }, { -23389, 10, -4 }, { -3618, 10, -4 }, { 2, 10, -2 }, { -21557, 10, -4 }, { -23534, 10, -4 }, { 12769, 10, -4 }, { 15973, 10, -4 }, { -40376, 10, -4 }, { -27388, 10, -4 }, { 18763, 10, -4 }, { 15498, 10, -4 }, { -42543, 10, -4 }, { 52033, 10, -4 }, { 45363, 10, -4 } }, y { { -579, 10, -4 }, { 24586, 10, -4 }, { 26608, 10, -4 }, { 3125, 10, -4 }, { 13528, 10, -4 }, { -11781, 10, -4 }, { -8417, 10, -4 }, { -5913, 10, -4 }, { -22286, 10, -4 }, { 1411, 10, -4 }, { -2582, 10, -3 }, { -5964, 10, -4 }, { 24, 10, -2 }, { -20247, 10, -4 }, { -3658, 10, -4 }, { 16003, 10, -4 }, { 17003, 10, -4 }, { -24158, 10, -4 }, { -29172, 10, -4 }, { -36761, 10, -4 }, { -22757, 10, -4 }, { 2626, 10, -4 }, { -14458, 10, -4 }, { -25417, 10, -4 }, { -22404, 10, -4 }, { -12383, 10, -4 }, { 4881, 10, -4 }, { -2792, 10, -4 }, { 5044, 10, -4 }, { 17445, 10, -4 } }, z { { 1902, 10, -4 }, { -5702, 10, -4 }, { 3093, 10, -4 }, { 16614, 10, -4 }, { -584, 10, -3 }, { -5014, 10, -4 }, { -4813, 10, -4 }, { 476, 10, -3 }, { -1341, 10, -4 }, { -2348, 10, -4 }, { -4145, 10, -4 }, { -7942, 10, -4 }, { 1671, 10, -4 }, { 6118, 10, -4 }, { 4855, 10, -4 }, { -307, 10, -3 }, { 1202, 10, -4 }, { 9209, 10, -4 }, { -7245, 10, -4 }, { -3815, 10, -4 }, { -14306, 10, -4 }, { -14674, 10, -4 }, { -13409, 10, -4 }, { 4797, 10, -4 }, { 1631, 10, -3 }, { 11441, 10, -4 }, { 10404, 10, -4 }, { 7459, 10, -4 }, { 17881, 10, -4 }, { -889, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0069905C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 37516, 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 { 56007, 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 { "10608611 8 18272087180361507530", "10989021 7 18193276527317855975", "11132069 177 18413103987324642522", "12173636 292 18341325617605434878", "12553582 1 18122909999438840510", "13140716 1 18194414501037339283", "14420673 8 17976252440502321330", "16945 1 18338532897348276495", "20510252 161 18343587343125523019", "20871998 184 18343024410515800015", "21524375 3 18127967499359457175", "21650355 55 18266170824067132203", "23402539 116 18342166783199117599", "23419403 2 16984310742402042963", "23557571 272 18271820033538011116", "23559900 14 18269843008779343406", "23598294 1 18335132072985789578", "2748010 2 18122364384463679007", "312423 11 17967817171886958802", "5104073 3 18411134711076672554", "58807428 26 18191871123892980635", "7097593 13 17970613109502377530", "7364860 26 17476360500533973815", "77492 1 17531254962943935166", "81228 2 18337102479342843842", "90316 7 18041552551443435972" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31439, 10, -2 }, { 715, 10, -2 }, { 282, 10, -2 }, { 89, 10, -2 }, { 833, 10, -2 }, { 41, 10, -2 }, { 18, 10, -2 }, { -33, 10, -2 }, { 158, 10, -2 }, { -281, 10, -2 }, { -24, 10, -2 }, { 58, 10, -2 }, { -3, 10, -2 }, { 9, 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 { 642111, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1826, 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 "2010.05.05" }, value ivec { 1, 5, 4, 2, 3, 6, 7 } } } } }, 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 1.24", "10 0.03", "12 0.37", "13 0.03", "14 0.37", "16 0.64", "17 0.64", "2 -0.57", "28 0.4", "29 0.5", "3 -0.57", "30 0.5", "4 -0.77", "5 -0.77", "6 -0.7", "7 -0.84", "8 -0.87", "9 0.37" } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 cation", "1 8 donor", "4 1 4 5 6 anion", "4 10 13 16 17 rings", "7 7 8 9 10 11 13 14 rings" } } }, count { heavy-atom 17, 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 3 } } }